data_5576 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sodium/potassium-transporting ATPase alpha-1 chain in complex with ATP ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hilge M. . . 2 Siegal G. . . 3 Vuister G. W. . 4 Guentert P. . . 5 Gloor S. M. . 6 Abrahams J. P. . stop_ _BMRB_accession_number 5576 _BMRB_flat_file_name bmr5576.str _Entry_type new _Submission_date 2002-11-06 _Accession_date 2002-11-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 1103 '15N chemical shifts' 194 '13C chemical shifts' 649 stop_ loop_ _Related_BMRB_accession_number _Relationship 5577 "ATPase alpha-1 free form" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; ATP-induced Conformational Changes of the Nucleotide-binding Domain of Na, K-ATPase ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 12730684 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hilge M. . . 2 Siegal G. . . 3 Vuister G. W. . 4 Guntert P. . . 5 Gloor S. M. . 6 Abrahams J. P. . stop_ _Journal_abbreviation "Nat. Struct. Biol." _Journal_volume 10 _Journal_issue 6 _Page_first 468 _Page_last 474 _Year 2003 loop_ _Keyword "six-stranded" "twisted beta sheet" stop_ save_ ################################## # Molecular system description # ################################## save_system_ATPase_alpha_1 _Saveframe_category molecular_system _Mol_system_name nbd-min001 _Abbreviation_common nbd-min001 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Sodium/Potassium-Transporting ATPase alpha-1" $ATPase "Adenosine-5'-triphosphate" $ATP stop_ _System_physical_state native _System_oligomer_state complex _System_paramagnetic no _System_thiol_state "all free" loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1MO8 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_ATPase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "SODIUM/POTASSIUM-TRANSPORTING ATPASE ALPHA-1" _Name_variant "SODIUM PUMP, NA+/K+ ATPASE 1" _Abbreviation_common ATPase _Mol_thiol_state "all free" ############################## # Polymer residue sequence # ############################## _Residue_count 213 _Mol_residue_sequence ; QNPMTVAHMWFDNQIHEADT TENQSGVSFDKTSATWFALS RIAGLCNRAVFQANQENLPI LKRAVAGDASESALLKCIEV CCGSVMEMREKYTKIVEIPF NSTNKYQLSIHKNPNASEPK HLLVMKGAPERILDRCSSIL LHGKEQPLDEELKDAFQNAY LELGGLGERVLGFCHLLLPD EQFPEGFQFDTDEVNFPVDN LCFVGLISMIDPP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 383 GLN 2 384 ASN 3 385 PRO 4 386 MET 5 387 THR 6 388 VAL 7 389 ALA 8 390 HIS 9 391 MET 10 392 TRP 11 393 PHE 12 394 ASP 13 395 ASN 14 396 GLN 15 397 ILE 16 398 HIS 17 399 GLU 18 400 ALA 19 401 ASP 20 402 THR 21 403 THR 22 404 GLU 23 405 ASN 24 406 GLN 25 407 SER 26 408 GLY 27 409 VAL 28 410 SER 29 411 PHE 30 412 ASP 31 413 LYS 32 414 THR 33 415 SER 34 416 ALA 35 417 THR 36 418 TRP 37 419 PHE 38 420 ALA 39 421 LEU 40 422 SER 41 423 ARG 42 424 ILE 43 425 ALA 44 426 GLY 45 427 LEU 46 428 CYS 47 429 ASN 48 430 ARG 49 431 ALA 50 432 VAL 51 433 PHE 52 434 GLN 53 435 ALA 54 436 ASN 55 437 GLN 56 438 GLU 57 439 ASN 58 440 LEU 59 441 PRO 60 442 ILE 61 443 LEU 62 444 LYS 63 445 ARG 64 446 ALA 65 447 VAL 66 448 ALA 67 449 GLY 68 450 ASP 69 451 ALA 70 452 SER 71 453 GLU 72 454 SER 73 455 ALA 74 456 LEU 75 457 LEU 76 458 LYS 77 459 CYS 78 460 ILE 79 461 GLU 80 462 VAL 81 463 CYS 82 464 CYS 83 465 GLY 84 466 SER 85 467 VAL 86 468 MET 87 469 GLU 88 470 MET 89 471 ARG 90 472 GLU 91 473 LYS 92 474 TYR 93 475 THR 94 476 LYS 95 477 ILE 96 478 VAL 97 479 GLU 98 480 ILE 99 481 PRO 100 482 PHE 101 483 ASN 102 484 SER 103 485 THR 104 486 ASN 105 487 LYS 106 488 TYR 107 489 GLN 108 490 LEU 109 491 SER 110 492 ILE 111 493 HIS 112 494 LYS 113 495 ASN 114 496 PRO 115 497 ASN 116 498 ALA 117 499 SER 118 500 GLU 119 501 PRO 120 502 LYS 121 503 HIS 122 504 LEU 123 505 LEU 124 506 VAL 125 507 MET 126 508 LYS 127 509 GLY 128 510 ALA 129 511 PRO 130 512 GLU 131 513 ARG 132 514 ILE 133 515 LEU 134 516 ASP 135 517 ARG 136 518 CYS 137 519 SER 138 520 SER 139 521 ILE 140 522 LEU 141 523 LEU 142 524 HIS 143 525 GLY 144 526 LYS 145 527 GLU 146 528 GLN 147 529 PRO 148 530 LEU 149 531 ASP 150 532 GLU 151 533 GLU 152 534 LEU 153 535 LYS 154 536 ASP 155 537 ALA 156 538 PHE 157 539 GLN 158 540 ASN 159 541 ALA 160 542 TYR 161 543 LEU 162 544 GLU 163 545 LEU 164 546 GLY 165 547 GLY 166 548 LEU 167 549 GLY 168 550 GLU 169 551 ARG 170 552 VAL 171 553 LEU 172 554 GLY 173 555 PHE 174 556 CYS 175 557 HIS 176 558 LEU 177 559 LEU 178 560 LEU 179 561 PRO 180 562 ASP 181 563 GLU 182 564 GLN 183 565 PHE 184 566 PRO 185 567 GLU 186 568 GLY 187 569 PHE 188 570 GLN 189 571 PHE 190 572 ASP 191 573 THR 192 574 ASP 193 575 GLU 194 576 VAL 195 577 ASN 196 578 PHE 197 579 PRO 198 580 VAL 199 581 ASP 200 582 ASN 201 583 LEU 202 584 CYS 203 585 PHE 204 586 VAL 205 587 GLY 206 588 LEU 207 589 ILE 208 590 SER 209 591 MET 210 592 ILE 211 593 ASP 212 594 PRO 213 595 PRO stop_ _Sequence_homology_query_date 2003-10-30 _Sequence_homology_query_revised_last_date 2003-10-03 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1MO7 "A Chain A, Atpase" 100.00 213 100 100 10e-123 PDB 1MO8 "A Chain A, Atpase" 100.00 213 100 100 10e-123 stop_ save_ ############# # Ligands # ############# save_ATP _Saveframe_category ligand _Mol_type non-polymer _Name_common 'ADENOSINE-5'-TRIPHOSPHATE' _Abbreviation_common ATP _Name_IUPAC . _BMRB_code ATP _PDB_code ATP _Mol_empirical_formula 'C10 H16 N5 O13 P3' _Mol_paramagnetic no _Mol_aromatic yes loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PG PG P ? 0 ? ? O1G O1G O ? 0 ? ? O2G O2G O ? 0 ? ? O3G O3G O ? 0 ? ? PB PB P ? 0 ? ? O1B O1B O ? 0 ? ? O2B O2B O ? 0 ? ? O3B O3B O ? 0 ? ? PA PA P ? 0 ? ? O1A O1A O ? 0 ? ? O2A O2A O ? 0 ? ? O3A O3A O ? 0 ? ? "O5'" O5* O ? 0 ? ? "C5'" C5* C ? 0 ? ? "C4'" C4* C ? 0 ? ? "O4'" O4* O ? 0 ? ? "C3'" C3* C ? 0 ? ? "O3'" O3* O ? 0 ? ? "C2'" C2* C ? 0 ? ? "O2'" O2* O ? 0 ? ? "C1'" C1* C ? 0 ? ? N9 N9 N ? 0 ? ? C8 C8 C ? 0 ? ? N7 N7 N ? 0 ? ? C5 C5 C ? 0 ? ? C6 C6 C ? 0 ? ? N6 N6 N ? 0 ? ? N1 N1 N ? 0 ? ? C2 C2 C ? 0 ? ? N3 N3 N ? 0 ? ? C4 C4 C ? 0 ? ? HO2G 2HOG H ? 0 ? ? HO3G 3HOG H ? 0 ? ? HO2B 2HOB H ? 0 ? ? HO2A 2HOA H ? 0 ? ? "H51'" 1H5* H ? 0 ? ? "H52'" 2H5* H ? 0 ? ? "H4'" H4* H ? 0 ? ? "H3'" H3* H ? 0 ? ? "HO3'" *HO3 H ? 0 ? ? "H2'" H2* H ? 0 ? ? "HO2'" *HO2 H ? 0 ? ? "H1'" H1* H ? 0 ? ? H8 H8 H ? 0 ? ? H2 H2 H ? 0 ? ? H61 1HN6 H ? 0 ? ? H62 2HN6 H ? 0 ? ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING PG O3B PG O3B DOUB PG O1G PG O1G SING PG O2G PG O2G SING PG O3G PG O3G SING O2G HO2G O2G 2HOG SING O3G HO3G O3G 3HOG DOUB PB O1B PB O1B SING PB O2B PB O2B SING PB O3B PB O3B SING PB O3A PB O3A SING O2B HO2B O2B 2HOB DOUB PA O1A PA O1A SING PA O2A PA O2A SING PA O3A PA O3A SING PA "O5'" PA O5* SING O2A HO2A O2A 2HOA SING "O5'" "C5'" O5* C5* SING "C5'" "C4'" C5* C4* SING "C5'" "H51'" C5* 1H5* SING "C5'" "H52'" C5* 2H5* SING "C4'" "O4'" C4* O4* SING "C4'" "C3'" C4* C3* SING "C4'" "H4'" C4* H4* SING "O4'" "C1'" O4* C1* SING "C3'" "O3'" C3* O3* SING "C3'" "C2'" C3* C2* SING "C3'" "H3'" C3* H3* SING "O3'" "HO3'" O3* *HO3 SING "C2'" "O2'" C2* O2* SING "C2'" "C1'" C2* C1* SING "C2'" "H2'" C2* H2* SING "O2'" "HO2'" O2* *HO2 SING "C1'" N9 C1* N9 SING "C1'" "H1'" C1* H1* SING N9 C8 N9 C8 SING N9 C4 N9 C4 DOUB C8 N7 C8 N7 SING C8 H8 C8 H8 SING N7 C5 N7 C5 SING C5 C6 C5 C6 DOUB C5 C4 C5 C4 SING C6 N6 C6 N6 DOUB C6 N1 C6 N1 SING N6 H61 N6 1HN6 SING N6 H62 N6 2HN6 SING N1 C2 N1 C2 DOUB C2 N3 C2 N3 SING C2 H2 C2 H2 SING N3 C4 N3 C4 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ATPase Rat 10116 Eukaryota Metazoa Rattus norvegicus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $ATPase 'recombinant technology' "E. coli" Escherichia coli BL21 plasmid pET23b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ATPase 2 mM "[U-13C; U-15N]" $ATP ? mM . Tris-HCl 20 mM . NaN3 0.02 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.0 loop_ _Task processing stop_ _Details "Delaglio, F. et al." save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.11 loop_ _Task "data analysis" stop_ _Details "Bartels, C. et al." save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.5 loop_ _Task "structure solution" stop_ _Details "http://www.guentert.com" save_ save_OPALp _Saveframe_category software _Name OPALp _Version 1.0 loop_ _Task refinement stop_ _Details "Koradi, R., Billeter, M., Guentert, P." save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 3D 13C-separated NOESY 3D 15N-separated NOESY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8.6 . n/a temperature 296 . K 'ionic strength' 20 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio . H 1 . ppm . . . . . . . . N 15 . ppm . . . . . . . . C 13 . ppm . . . . . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "Sodium/Potassium-Transporting ATPase alpha-1" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 ASN CA C 51.450 0.000 . 2 2 ASN HA H 4.936 0.000 . 3 2 ASN CB C 38.437 0.000 . 4 2 ASN HB2 H 2.644 0.000 . 5 2 ASN HB3 H 2.769 0.000 . 6 3 PRO CD C 50.479 0.000 . 7 3 PRO CA C 63.103 0.000 . 8 3 PRO HA H 4.398 0.000 . 9 3 PRO CB C 32.232 0.000 . 10 3 PRO HB2 H 1.910 0.000 . 11 3 PRO HB3 H 2.216 0.000 . 12 3 PRO CG C 27.372 0.000 . 13 3 PRO HG2 H 1.884 0.000 . 14 3 PRO HG3 H 2.004 0.000 . 15 3 PRO HD2 H 3.672 0.000 . 16 3 PRO HD3 H 3.770 0.000 . 17 4 MET N N 119.952 0.000 . 18 4 MET H H 8.284 0.000 . 19 4 MET HA H 4.796 0.000 . 20 4 MET CB C 36.301 0.000 . 21 4 MET HB2 H 1.791 0.000 . 22 4 MET CG C 32.805 0.000 . 23 4 MET HG2 H 2.429 0.000 . 24 4 MET HG3 H 2.473 0.000 . 25 4 MET HE H 1.894 0.000 . 26 4 MET CE C 17.655 0.000 . 27 5 THR N N 115.133 0.000 . 28 5 THR H H 8.213 0.000 . 29 5 THR CA C 60.772 0.000 . 30 5 THR HA H 4.697 0.006 . 31 5 THR CB C 72.133 0.000 . 32 5 THR HB H 3.838 0.000 . 33 5 THR HG2 H 1.192 0.000 . 34 5 THR CG2 C 21.437 0.000 . 35 6 VAL N N 127.663 0.000 . 36 6 VAL H H 8.920 0.000 . 37 6 VAL CA C 65.325 0.000 . 38 6 VAL HA H 3.896 0.001 . 39 6 VAL CB C 31.454 0.000 . 40 6 VAL HB H 1.889 0.000 . 41 6 VAL HG1 H 0.938 0.000 . 42 6 VAL HG2 H 0.855 0.000 . 43 6 VAL CG1 C 22.123 0.000 . 44 6 VAL CG2 C 23.285 0.008 . 45 7 ALA N N 130.072 0.000 . 46 7 ALA H H 9.018 0.000 . 47 7 ALA CA C 53.082 0.000 . 48 7 ALA HA H 4.544 0.000 . 49 7 ALA HB H 1.295 0.000 . 50 7 ALA CB C 22.936 0.000 . 51 8 HIS N N 114.940 0.000 . 52 8 HIS H H 7.831 0.000 . 53 8 HIS CA C 55.917 0.000 . 54 8 HIS HA H 5.602 0.000 . 55 8 HIS CB C 34.358 0.000 . 56 8 HIS HB2 H 3.156 0.000 . 57 8 HIS HB3 H 3.381 0.000 . 58 9 MET N N 115.808 0.000 . 59 9 MET H H 8.850 0.000 . 60 9 MET CA C 54.738 0.000 . 61 9 MET HA H 5.449 0.000 . 62 9 MET CB C 37.854 0.000 . 63 9 MET HB2 H 1.940 0.000 . 64 9 MET CG C 34.605 0.000 . 65 9 MET HG2 H 2.548 0.000 . 66 9 MET HG3 H 2.681 0.000 . 67 9 MET HE H 1.564 0.000 . 68 9 MET CE C 19.986 0.000 . 69 10 TRP N N 123.807 0.000 . 70 10 TRP H H 9.559 0.000 . 71 10 TRP CA C 57.276 0.000 . 72 10 TRP HA H 5.798 0.000 . 73 10 TRP CB C 32.028 0.000 . 74 10 TRP HB2 H 2.742 0.001 . 75 10 TRP HB3 H 3.420 0.001 . 76 10 TRP CD1 C 129.574 0.000 . 77 10 TRP CE3 C 120.019 0.000 . 78 10 TRP NE1 N 133.060 0.000 . 79 10 TRP HD1 H 6.905 0.009 . 80 10 TRP HE3 H 7.725 0.000 . 81 10 TRP CZ3 C 120.019 0.000 . 82 10 TRP CZ2 C 115.358 0.000 . 83 10 TRP HE1 H 10.665 0.008 . 84 10 TRP HZ3 H 7.187 0.000 . 85 10 TRP CH2 C 122.116 0.000 . 86 10 TRP HZ2 H 7.541 0.003 . 87 10 TRP HH2 H 6.979 0.000 . 88 11 PHE N N 119.567 0.000 . 89 11 PHE H H 7.921 0.000 . 90 11 PHE CA C 57.082 0.000 . 91 11 PHE HA H 4.488 0.000 . 92 11 PHE CB C 38.631 0.000 . 93 11 PHE HB2 H 3.048 0.000 . 94 11 PHE HB3 H 3.396 0.000 . 95 11 PHE HD1 H 6.660 0.000 . 96 11 PHE CD1 C 131.904 0.000 . 97 12 ASP N N 120.048 0.000 . 98 12 ASP H H 9.125 0.003 . 99 12 ASP CA C 56.951 0.000 . 100 12 ASP HA H 4.057 0.001 . 101 12 ASP CB C 38.440 0.000 . 102 12 ASP HB2 H 2.645 0.000 . 103 13 ASN N N 113.302 0.000 . 104 13 ASN H H 8.835 0.000 . 105 13 ASN CA C 52.421 0.000 . 106 13 ASN HA H 3.763 0.000 . 107 13 ASN CB C 37.660 0.000 . 108 13 ASN HB2 H 1.952 0.000 . 109 13 ASN HB3 H 3.341 0.000 . 110 13 ASN ND2 N 107.712 0.000 . 111 13 ASN HD21 H 6.571 0.000 . 112 13 ASN HD22 H 7.399 0.000 . 113 14 GLN N N 116.153 0.000 . 114 14 GLN H H 6.530 0.001 . 115 14 GLN CA C 54.751 0.000 . 116 14 GLN HA H 4.433 0.000 . 117 14 GLN CB C 32.610 0.000 . 118 14 GLN HB2 H 1.428 0.000 . 119 14 GLN HB3 H 1.583 0.000 . 120 14 GLN CG C 32.999 0.000 . 121 14 GLN HG2 H 1.739 0.000 . 122 14 GLN HG3 H 1.850 0.000 . 123 15 ILE N N 123.133 0.000 . 124 15 ILE H H 8.399 0.001 . 125 15 ILE HA H 4.825 0.000 . 126 15 ILE CB C 37.466 0.000 . 127 15 ILE HB H 1.823 0.000 . 128 15 ILE HG2 H 0.843 0.000 . 129 15 ILE CG2 C 17.850 0.000 . 130 15 ILE CG1 C 29.137 0.000 . 131 15 ILE HG12 H 1.102 0.000 . 132 15 ILE HG13 H 1.911 0.000 . 133 15 ILE HD1 H 0.759 0.000 . 134 15 ILE CD1 C 12.023 0.000 . 135 16 HIS N N 128.723 0.000 . 136 16 HIS H H 9.380 0.000 . 137 16 HIS HA H 4.783 0.012 . 138 16 HIS CB C 34.164 0.000 . 139 16 HIS HB2 H 2.548 0.000 . 140 16 HIS HB3 H 2.974 0.000 . 141 17 GLU N N 123.229 0.000 . 142 17 GLU H H 9.022 0.001 . 143 17 GLU CA C 55.722 0.000 . 144 17 GLU HA H 4.451 0.000 . 145 17 GLU CB C 31.639 0.000 . 146 17 GLU HB2 H 1.957 0.000 . 147 17 GLU HB3 H 2.021 0.000 . 148 17 GLU CG C 36.689 0.000 . 149 17 GLU HG2 H 2.241 0.000 . 150 18 ALA N N 125.542 0.000 . 151 18 ALA H H 7.393 0.001 . 152 18 ALA CA C 51.450 0.000 . 153 18 ALA HA H 3.953 0.000 . 154 18 ALA HB H 0.998 0.000 . 155 18 ALA CB C 20.375 0.000 . 156 19 ASP N N 120.627 0.000 . 157 19 ASP H H 8.044 0.000 . 158 19 ASP CA C 53.669 0.000 . 159 19 ASP HA H 4.703 0.000 . 160 19 ASP CB C 40.962 0.000 . 161 19 ASP HB2 H 2.455 0.000 . 162 19 ASP HB3 H 2.718 0.001 . 163 20 THR N N 116.097 0.000 . 164 20 THR H H 8.457 0.001 . 165 20 THR CA C 60.966 0.000 . 166 20 THR HA H 4.327 0.000 . 167 20 THR CB C 68.929 0.000 . 168 20 THR HB H 4.445 0.000 . 169 20 THR HG2 H 1.132 0.000 . 170 20 THR CG2 C 21.734 0.000 . 171 21 THR N N 115.036 0.000 . 172 21 THR H H 8.205 0.000 . 173 21 THR CA C 62.520 0.000 . 174 21 THR HA H 4.256 0.000 . 175 21 THR CB C 70.483 0.000 . 176 21 THR HB H 4.290 0.000 . 177 21 THR HG2 H 1.236 0.000 . 178 21 THR CG2 C 22.048 0.000 . 179 26 GLY CA C 45.040 0.000 . 180 26 GLY HA2 H 3.732 0.000 . 181 26 GLY HA3 H 4.024 0.001 . 182 27 VAL N N 118.314 0.000 . 183 27 VAL H H 7.940 0.000 . 184 27 VAL CA C 61.549 0.000 . 185 27 VAL HA H 4.215 0.001 . 186 27 VAL CB C 32.999 0.000 . 187 27 VAL HB H 1.846 0.000 . 188 27 VAL HG1 H 0.773 0.001 . 189 27 VAL HG2 H 0.619 0.001 . 190 27 VAL CG1 C 21.346 0.000 . 191 27 VAL CG2 C 19.403 0.000 . 192 28 SER CA C 58.451 0.000 . 193 28 SER HA H 4.451 0.000 . 194 28 SER CB C 63.880 0.000 . 195 28 SER HB2 H 3.791 0.000 . 196 28 SER HB3 H 3.894 0.000 . 197 29 PHE N N 121.976 0.000 . 198 29 PHE H H 7.516 0.000 . 199 29 PHE CA C 55.917 0.000 . 200 29 PHE HA H 4.635 0.000 . 201 29 PHE CB C 39.991 0.000 . 202 29 PHE HB2 H 2.710 0.000 . 203 29 PHE HB3 H 2.946 0.001 . 204 29 PHE HD1 H 6.678 0.000 . 205 29 PHE HE1 H 6.049 0.000 . 206 29 PHE CD1 C 131.671 0.000 . 207 29 PHE CE1 C 130.273 0.000 . 208 29 PHE CZ C 129.108 0.000 . 209 29 PHE HZ H 5.575 0.001 . 210 31 LYS CA C 57.470 0.000 . 211 31 LYS HA H 4.100 0.000 . 212 31 LYS CB C 32.222 0.000 . 213 31 LYS HB2 H 1.719 0.000 . 214 31 LYS CG C 24.647 0.000 . 215 31 LYS HG2 H 1.278 0.000 . 216 32 THR N N 111.374 0.000 . 217 32 THR H H 8.500 0.000 . 218 32 THR CA C 62.326 0.000 . 219 32 THR HA H 4.395 0.000 . 220 32 THR CB C 69.512 0.000 . 221 32 THR HB H 4.401 0.001 . 222 32 THR HG2 H 1.217 0.000 . 223 32 THR CG2 C 21.734 0.000 . 224 33 SER N N 118.217 0.000 . 225 33 SER H H 7.459 0.000 . 226 33 SER CA C 58.442 0.000 . 227 33 SER HA H 4.399 0.000 . 228 33 SER CB C 63.880 0.000 . 229 33 SER HB2 H 3.741 0.000 . 230 33 SER HB3 H 3.947 0.001 . 231 34 ALA CA C 54.946 0.000 . 232 34 ALA HA H 4.208 0.000 . 233 34 ALA HB H 1.461 0.000 . 234 34 ALA CB C 18.844 0.000 . 235 35 THR N N 119.663 0.000 . 236 35 THR H H 9.180 0.001 . 237 35 THR CA C 65.603 0.000 . 238 35 THR HA H 3.785 0.000 . 239 35 THR CB C 67.078 0.000 . 240 35 THR HB H 4.027 0.001 . 241 35 THR HG2 H 1.125 0.000 . 242 35 THR CG2 C 25.618 0.000 . 243 36 TRP N N 122.458 0.000 . 244 36 TRP H H 7.619 0.000 . 245 36 TRP CA C 58.247 0.000 . 246 36 TRP HA H 3.703 0.000 . 247 36 TRP CB C 28.920 0.000 . 248 36 TRP HB2 H 2.733 0.000 . 249 36 TRP HB3 H 3.038 0.000 . 250 36 TRP CD1 C 127.010 0.000 . 251 36 TRP CE3 C 122.116 0.000 . 252 36 TRP NE1 N 127.470 0.000 . 253 36 TRP HD1 H 7.469 0.000 . 254 36 TRP HE3 H 6.500 0.000 . 255 36 TRP CZ3 C 120.252 0.000 . 256 36 TRP CZ2 C 114.368 0.101 . 257 36 TRP HE1 H 9.092 0.000 . 258 36 TRP HZ3 H 6.370 0.000 . 259 36 TRP CH2 C 123.049 0.000 . 260 36 TRP HZ2 H 7.169 0.000 . 261 36 TRP HH2 H 6.561 0.000 . 262 37 PHE N N 122.844 0.000 . 263 37 PHE H H 8.074 0.000 . 264 37 PHE CA C 61.743 0.000 . 265 37 PHE HA H 3.406 0.001 . 266 37 PHE CB C 37.524 0.000 . 267 37 PHE HB2 H 3.176 0.001 . 268 37 PHE HB3 H 3.221 0.001 . 269 37 PHE HD1 H 7.080 0.000 . 270 37 PHE HE1 H 7.212 0.000 . 271 37 PHE CD1 C 131.671 0.000 . 272 37 PHE CE1 C 131.438 0.000 . 273 37 PHE CZ C 128.642 0.000 . 274 37 PHE HZ H 6.839 0.000 . 275 38 ALA N N 119.856 0.000 . 276 38 ALA H H 7.025 0.000 . 277 38 ALA CA C 54.363 0.000 . 278 38 ALA HA H 3.666 0.001 . 279 38 ALA HB H 1.343 0.000 . 280 38 ALA CB C 18.627 0.000 . 281 39 LEU N N 121.741 0.000 . 282 39 LEU H H 8.232 0.000 . 283 39 LEU CA C 57.492 0.000 . 284 39 LEU HA H 3.448 0.000 . 285 39 LEU CB C 41.156 0.000 . 286 39 LEU HB2 H 0.780 0.000 . 287 39 LEU HB3 H 1.207 0.000 . 288 39 LEU HD1 H 0.211 0.000 . 289 39 LEU HD2 H 0.590 0.001 . 290 39 LEU CD1 C 22.759 0.000 . 291 39 LEU CD2 C 26.395 0.000 . 292 40 SER N N 114.362 0.000 . 293 40 SER H H 7.891 0.000 . 294 40 SER CA C 60.578 0.000 . 295 40 SER HA H 2.785 0.000 . 296 40 SER CB C 61.937 0.000 . 297 40 SER HB2 H 1.830 0.000 . 298 40 SER HB3 H 2.980 0.000 . 299 41 ARG N N 122.940 0.000 . 300 41 ARG H H 6.549 0.000 . 301 41 ARG CA C 58.830 0.000 . 302 41 ARG HA H 3.764 0.000 . 303 41 ARG CB C 30.280 0.000 . 304 41 ARG HB2 H 1.032 0.000 . 305 41 ARG HB3 H 1.507 0.000 . 306 41 ARG CD C 42.710 0.000 . 307 41 ARG HD2 H 1.980 0.001 . 308 41 ARG HD3 H 2.279 0.000 . 309 42 ILE N N 119.181 0.000 . 310 42 ILE H H 7.260 0.000 . 311 42 ILE CA C 66.492 0.000 . 312 42 ILE HA H 3.235 0.001 . 313 42 ILE CB C 38.631 0.000 . 314 42 ILE HB H 1.668 0.000 . 315 42 ILE HG2 H 1.265 0.000 . 316 42 ILE CG2 C 21.994 0.000 . 317 42 ILE CG1 C 28.532 0.000 . 318 42 ILE HG12 H 0.991 0.000 . 319 42 ILE HG13 H 2.027 0.000 . 320 42 ILE HD1 H 0.636 0.001 . 321 42 ILE CD1 C 15.593 0.000 . 322 43 ALA N N 118.795 0.000 . 323 43 ALA H H 7.980 0.000 . 324 43 ALA CA C 54.751 0.000 . 325 43 ALA HA H 3.892 0.001 . 326 43 ALA HB H 0.844 0.001 . 327 43 ALA CB C 18.044 0.000 . 328 44 GLY N N 102.603 0.000 . 329 44 GLY H H 8.042 0.000 . 330 44 GLY CA C 46.067 0.000 . 331 44 GLY HA2 H 3.399 0.000 . 332 44 GLY HA3 H 3.594 0.000 . 333 45 LEU N N 119.374 0.000 . 334 45 LEU H H 8.095 0.000 . 335 45 LEU CA C 56.305 0.000 . 336 45 LEU HA H 4.165 0.000 . 337 45 LEU CB C 43.194 0.000 . 338 45 LEU HB2 H 0.594 0.000 . 339 45 LEU HB3 H 1.376 0.000 . 340 45 LEU CG C 25.424 0.000 . 341 45 LEU HG H 1.564 0.000 . 342 45 LEU HD1 H -0.386 0.000 . 343 45 LEU HD2 H 0.547 0.000 . 344 45 LEU CD1 C 24.842 0.000 . 345 45 LEU CD2 C 23.133 0.000 . 346 46 CYS N N 121.880 0.000 . 347 46 CYS H H 8.601 0.000 . 348 46 CYS HA H 4.765 0.000 . 349 46 CYS CB C 24.477 0.000 . 350 46 CYS HB2 H 2.565 0.007 . 351 46 CYS HB3 H 2.884 0.001 . 352 47 ASN N N 119.952 0.000 . 353 47 ASN H H 7.546 0.000 . 354 47 ASN HB2 H 2.418 0.000 . 355 47 ASN HB3 H 2.506 0.000 . 356 47 ASN ND2 N 105.976 0.000 . 357 47 ASN HD21 H 6.246 0.000 . 358 47 ASN HD22 H 7.322 0.000 . 359 48 ARG N N 125.928 0.000 . 360 48 ARG H H 9.151 0.001 . 361 48 ARG CA C 55.488 0.000 . 362 48 ARG HA H 4.313 0.000 . 363 48 ARG CB C 31.445 0.000 . 364 48 ARG HB2 H 1.710 0.000 . 365 48 ARG HB3 H 2.135 0.001 . 366 48 ARG CG C 28.143 0.000 . 367 48 ARG HG2 H 1.557 0.000 . 368 48 ARG HG3 H 1.652 0.001 . 369 48 ARG CD C 43.487 0.000 . 370 48 ARG HD2 H 3.316 0.000 . 371 49 ALA N N 126.892 0.000 . 372 49 ALA H H 8.667 0.000 . 373 49 ALA CA C 52.615 0.000 . 374 49 ALA HA H 4.709 0.000 . 375 49 ALA HB H 1.161 0.000 . 376 49 ALA CB C 18.627 0.000 . 377 50 VAL N N 113.398 0.000 . 378 50 VAL H H 7.985 0.000 . 379 50 VAL CA C 58.830 0.000 . 380 50 VAL HA H 4.401 0.000 . 381 50 VAL CB C 35.974 0.000 . 382 50 VAL HB H 2.192 0.001 . 383 50 VAL HG1 H 0.862 0.000 . 384 50 VAL HG2 H 0.793 0.001 . 385 50 VAL CG1 C 22.394 0.000 . 386 50 VAL CG2 C 18.238 0.000 . 387 51 PHE N N 120.530 0.000 . 388 51 PHE H H 8.388 0.000 . 389 51 PHE CA C 59.413 0.000 . 390 51 PHE HA H 4.670 0.000 . 391 51 PHE CB C 39.589 0.000 . 392 51 PHE HB2 H 2.842 0.000 . 393 51 PHE HB3 H 3.073 0.001 . 394 51 PHE HD1 H 7.287 0.002 . 395 51 PHE HE1 H 6.839 0.000 . 396 51 PHE CD1 C 132.604 0.000 . 397 51 PHE CE1 C 128.642 0.000 . 398 51 PHE CZ C 130.972 0.000 . 399 51 PHE HZ H 7.176 0.000 . 400 52 GLN N N 120.916 0.000 . 401 52 GLN H H 8.167 0.001 . 402 52 GLN CA C 56.288 0.000 . 403 52 GLN HA H 4.303 0.000 . 404 52 GLN CB C 29.097 0.000 . 405 52 GLN HB2 H 1.637 0.001 . 406 52 GLN HB3 H 2.225 0.000 . 407 52 GLN CG C 33.776 0.000 . 408 52 GLN HG2 H 2.167 0.001 . 409 52 GLN HG3 H 2.225 0.001 . 410 52 GLN NE2 N 111.470 0.000 . 411 52 GLN HE21 H 6.887 0.000 . 412 52 GLN HE22 H 7.127 0.000 . 413 55 GLN N N 116.386 0.000 . 414 55 GLN H H 8.425 0.000 . 415 55 GLN CA C 54.557 0.000 . 416 55 GLN HA H 4.552 0.000 . 417 55 GLN CB C 30.474 0.000 . 418 55 GLN HB2 H 1.736 0.000 . 419 55 GLN HB3 H 2.348 0.000 . 420 55 GLN CG C 34.747 0.000 . 421 55 GLN HG2 H 2.094 0.000 . 422 55 GLN HG3 H 2.348 0.000 . 423 56 GLU N N 119.374 0.000 . 424 56 GLU H H 9.097 0.000 . 425 56 GLU CA C 59.995 0.000 . 426 56 GLU HA H 3.681 0.000 . 427 56 GLU HB2 H 1.955 0.004 . 428 56 GLU HB3 H 2.289 0.000 . 429 57 ASN CA C 53.198 0.000 . 430 57 ASN HA H 4.601 0.000 . 431 57 ASN CB C 37.854 0.000 . 432 57 ASN HB2 H 2.700 0.000 . 433 57 ASN HB3 H 2.773 0.000 . 434 58 LEU N N 122.844 0.000 . 435 58 LEU H H 7.617 0.000 . 436 58 LEU CA C 52.446 0.000 . 437 58 LEU HA H 4.670 0.000 . 438 58 LEU CB C 42.557 0.013 . 439 58 LEU HB2 H 1.168 0.000 . 440 58 LEU HB3 H 1.655 0.000 . 441 58 LEU CG C 26.978 0.000 . 442 58 LEU HG H 1.532 0.000 . 443 58 LEU HD1 H 0.863 0.000 . 444 58 LEU HD2 H 0.806 0.001 . 445 58 LEU CD1 C 25.884 0.000 . 446 58 LEU CD2 C 23.288 0.000 . 447 59 PRO CD C 50.673 0.000 . 448 59 PRO CA C 62.714 0.000 . 449 59 PRO HA H 4.397 0.000 . 450 59 PRO CB C 32.028 0.000 . 451 59 PRO HB2 H 1.718 0.000 . 452 59 PRO HB3 H 2.374 0.000 . 453 59 PRO CG C 27.949 0.000 . 454 59 PRO HG2 H 1.968 0.000 . 455 59 PRO HG3 H 2.013 0.000 . 456 59 PRO HD2 H 3.338 0.000 . 457 59 PRO HD3 H 3.887 0.000 . 458 60 ILE N N 124.386 0.000 . 459 60 ILE H H 8.725 0.000 . 460 60 ILE CA C 66.016 0.000 . 461 60 ILE HA H 2.918 0.000 . 462 60 ILE CB C 38.049 0.000 . 463 60 ILE HB H 1.622 0.000 . 464 60 ILE HG2 H 0.896 0.000 . 465 60 ILE CG2 C 18.659 0.000 . 466 60 ILE CG1 C 29.181 0.072 . 467 60 ILE HG12 H 0.928 0.000 . 468 60 ILE HG13 H 1.666 0.000 . 469 60 ILE HD1 H 0.860 0.000 . 470 60 ILE CD1 C 13.965 0.000 . 471 61 LEU N N 114.940 0.000 . 472 61 LEU H H 8.798 0.001 . 473 61 LEU CA C 57.470 0.000 . 474 61 LEU HA H 3.967 0.000 . 475 61 LEU CB C 40.962 0.000 . 476 61 LEU HB2 H 1.582 0.000 . 477 61 LEU HB3 H 1.718 0.000 . 478 61 LEU CG C 27.561 0.000 . 479 61 LEU HG H 1.748 0.000 . 480 61 LEU HD1 H 0.927 0.000 . 481 61 LEU HD2 H 0.883 0.000 . 482 61 LEU CD1 C 25.036 0.000 . 483 61 LEU CD2 C 23.267 0.000 . 484 62 LYS N N 117.157 0.000 . 485 62 LYS H H 7.774 0.000 . 486 62 LYS CA C 54.946 0.000 . 487 62 LYS HA H 4.393 0.000 . 488 62 LYS CB C 33.387 0.000 . 489 62 LYS HB2 H 1.638 0.000 . 490 62 LYS HB3 H 2.051 0.000 . 491 62 LYS CG C 25.129 0.000 . 492 62 LYS HG2 H 1.322 0.000 . 493 62 LYS HG3 H 1.447 0.000 . 494 62 LYS CD C 28.726 0.000 . 495 62 LYS HD2 H 1.552 0.000 . 496 62 LYS HD3 H 1.623 0.000 . 497 62 LYS CE C 41.933 0.000 . 498 62 LYS HE2 H 2.919 0.000 . 499 62 LYS HE3 H 2.949 0.000 . 500 63 ARG N N 119.712 0.000 . 501 63 ARG H H 7.321 0.000 . 502 63 ARG CA C 57.470 0.000 . 503 63 ARG HA H 4.050 0.000 . 504 63 ARG CB C 32.102 0.000 . 505 63 ARG HB2 H 1.653 0.000 . 506 63 ARG HB3 H 1.859 0.000 . 507 63 ARG CG C 27.860 0.000 . 508 63 ARG HG2 H 1.579 0.000 . 509 63 ARG CD C 43.487 0.000 . 510 63 ARG HD2 H 1.953 0.000 . 511 63 ARG HD3 H 2.375 0.000 . 512 63 ARG NE N 86.121 0.000 . 513 63 ARG HE H 6.373 0.000 . 514 64 ALA N N 126.410 0.000 . 515 64 ALA H H 9.177 0.000 . 516 64 ALA CA C 52.262 0.000 . 517 64 ALA HA H 4.423 0.000 . 518 64 ALA HB H 1.279 0.000 . 519 64 ALA CB C 19.015 0.000 . 520 65 VAL N N 122.169 0.000 . 521 65 VAL H H 8.675 0.000 . 522 65 VAL CA C 60.772 0.000 . 523 65 VAL HA H 4.513 0.000 . 524 65 VAL CB C 36.106 0.000 . 525 65 VAL HB H 1.818 0.000 . 526 65 VAL HG1 H 0.568 0.000 . 527 65 VAL HG2 H 0.767 0.000 . 528 65 VAL CG1 C 23.141 0.000 . 529 65 VAL CG2 C 22.705 0.000 . 530 66 ALA N N 130.940 0.000 . 531 66 ALA H H 9.004 0.000 . 532 66 ALA CA C 50.673 0.000 . 533 66 ALA HA H 4.692 0.000 . 534 66 ALA HB H 1.218 0.000 . 535 66 ALA CB C 19.015 0.000 . 536 67 GLY N N 112.434 0.000 . 537 67 GLY H H 7.977 0.000 . 538 67 GLY CA C 44.264 0.000 . 539 67 GLY HA2 H 3.858 0.000 . 540 67 GLY HA3 H 4.110 0.000 . 541 68 ASP N N 121.301 0.000 . 542 68 ASP H H 9.120 0.000 . 543 68 ASP CA C 53.849 0.000 . 544 68 ASP HA H 4.477 0.007 . 545 68 ASP CB C 41.739 0.000 . 546 68 ASP HB2 H 2.473 0.000 . 547 68 ASP HB3 H 2.968 0.000 . 548 70 SER CA C 61.743 0.000 . 549 70 SER HA H 4.201 0.000 . 550 70 SER CB C 62.520 0.000 . 551 70 SER HB2 H 3.352 0.000 . 552 70 SER HB3 H 3.612 0.000 . 553 71 GLU HB3 H 2.349 0.000 . 554 72 SER N N 116.964 0.000 . 555 72 SER H H 8.609 0.000 . 556 72 SER CA C 62.132 0.000 . 557 72 SER HA H 3.776 0.000 . 558 72 SER CB C 62.714 0.000 . 559 72 SER HB2 H 3.642 0.000 . 560 72 SER HB3 H 3.777 0.000 . 561 73 ALA N N 123.716 0.000 . 562 73 ALA H H 7.245 0.001 . 563 73 ALA CA C 54.946 0.000 . 564 73 ALA HA H 4.130 0.000 . 565 73 ALA HB H 1.345 0.000 . 566 73 ALA CB C 18.508 0.000 . 567 74 LEU N N 118.892 0.000 . 568 74 LEU H H 7.927 0.000 . 569 74 LEU CA C 58.053 0.000 . 570 74 LEU HA H 3.683 0.000 . 571 74 LEU CB C 41.933 0.000 . 572 74 LEU HB2 H 1.042 0.000 . 573 74 LEU HB3 H 1.764 0.000 . 574 74 LEU CG C 26.201 0.000 . 575 74 LEU HG H 1.974 0.000 . 576 74 LEU HD1 H 0.853 0.000 . 577 74 LEU HD2 H 0.715 0.000 . 578 74 LEU CD1 C 25.618 0.000 . 579 74 LEU CD2 C 23.094 0.000 . 580 75 LEU N N 120.338 0.000 . 581 75 LEU H H 8.342 0.000 . 582 75 LEU CA C 58.636 0.000 . 583 75 LEU HA H 3.652 0.000 . 584 75 LEU CB C 42.328 0.000 . 585 75 LEU HB2 H 1.154 0.000 . 586 75 LEU HB3 H 1.865 0.000 . 587 75 LEU CG C 26.978 0.000 . 588 75 LEU HG H 0.886 0.000 . 589 75 LEU HD1 H 0.626 0.001 . 590 75 LEU HD2 H -0.274 0.000 . 591 75 LEU CD1 C 22.317 0.000 . 592 75 LEU CD2 C 25.036 0.000 . 593 76 LYS N N 115.326 0.000 . 594 76 LYS H H 7.744 0.001 . 595 76 LYS CA C 61.422 0.000 . 596 76 LYS HA H 3.741 0.000 . 597 76 LYS CB C 33.071 0.000 . 598 76 LYS HB2 H 1.806 0.001 . 599 76 LYS CG C 28.143 0.000 . 600 76 LYS HG2 H 1.335 0.000 . 601 76 LYS HG3 H 1.665 0.000 . 602 76 LYS CD C 30.347 0.000 . 603 76 LYS HD2 H 1.733 0.000 . 604 76 LYS HD3 H 1.809 0.000 . 605 76 LYS CE C 42.965 0.000 . 606 76 LYS HE2 H 2.891 0.000 . 607 76 LYS HE3 H 3.191 0.000 . 608 77 CYS N N 115.518 0.000 . 609 77 CYS H H 7.530 0.001 . 610 77 CYS CA C 58.442 0.000 . 611 77 CYS HA H 4.355 0.000 . 612 77 CYS CB C 43.681 0.000 . 613 77 CYS HB2 H 3.117 0.002 . 614 77 CYS HB3 H 3.205 0.001 . 615 78 ILE N N 117.157 0.000 . 616 78 ILE H H 8.268 0.000 . 617 78 ILE CA C 62.714 0.000 . 618 78 ILE HA H 3.602 0.000 . 619 78 ILE CB C 34.358 0.000 . 620 78 ILE HB H 1.833 0.000 . 621 78 ILE HG2 H 0.633 0.000 . 622 78 ILE CG2 C 19.671 0.000 . 623 78 ILE HG12 H 0.937 0.000 . 624 78 ILE HG13 H 1.835 0.000 . 625 78 ILE HD1 H 0.429 0.000 . 626 78 ILE CD1 C 9.304 0.000 . 627 79 GLU N N 123.671 0.000 . 628 79 GLU H H 8.683 0.000 . 629 79 GLU CA C 59.014 0.000 . 630 79 GLU HA H 4.515 0.000 . 631 79 GLU CB C 28.726 0.000 . 632 79 GLU HB2 H 1.973 0.000 . 633 79 GLU HB3 H 2.681 0.000 . 634 79 GLU CG C 34.553 0.000 . 635 79 GLU HG2 H 2.145 0.001 . 636 79 GLU HG3 H 2.217 0.000 . 637 80 VAL N N 116.868 0.000 . 638 80 VAL H H 8.047 0.000 . 639 80 VAL CA C 65.239 0.000 . 640 80 VAL HA H 3.808 0.000 . 641 80 VAL CB C 32.028 0.000 . 642 80 VAL HB H 2.165 0.000 . 643 80 VAL HG1 H 1.037 0.000 . 644 80 VAL HG2 H 1.108 0.000 . 645 80 VAL CG1 C 21.151 0.000 . 646 80 VAL CG2 C 22.899 0.000 . 647 81 CYS N N 118.024 0.000 . 648 81 CYS H H 7.838 0.001 . 649 81 CYS CA C 61.743 0.000 . 650 81 CYS HA H 4.268 0.000 . 651 81 CYS CB C 29.503 0.000 . 652 81 CYS HB2 H 3.145 0.000 . 653 82 CYS N N 113.494 0.000 . 654 82 CYS H H 8.965 0.000 . 655 82 CYS CA C 54.169 0.000 . 656 82 CYS HA H 4.950 0.000 . 657 82 CYS CB C 42.792 0.000 . 658 82 CYS HB2 H 2.890 0.000 . 659 82 CYS HB3 H 3.256 0.000 . 660 83 GLY N N 111.759 0.000 . 661 83 GLY H H 7.826 0.000 . 662 83 GLY CA C 44.069 0.000 . 663 83 GLY HA2 H 3.793 0.000 . 664 83 GLY HA3 H 4.357 0.000 . 665 84 SER N N 108.334 0.000 . 666 84 SER H H 7.848 0.001 . 667 84 SER CA C 57.859 0.000 . 668 84 SER HA H 4.710 0.001 . 669 84 SER CB C 63.170 0.000 . 670 84 SER HB2 H 3.770 0.001 . 671 84 SER HB3 H 4.001 0.000 . 672 85 VAL N N 135.566 0.000 . 673 85 VAL H H 9.723 0.000 . 674 85 VAL CA C 65.885 0.000 . 675 85 VAL HA H 3.625 0.000 . 676 85 VAL CB C 31.445 0.000 . 677 85 VAL HB H 1.953 0.000 . 678 85 VAL HG1 H 0.745 0.000 . 679 85 VAL HG2 H 1.074 0.000 . 680 85 VAL CG1 C 22.511 0.000 . 681 85 VAL CG2 C 23.871 0.000 . 682 86 MET N N 120.530 0.000 . 683 86 MET H H 8.814 0.000 . 684 86 MET CA C 57.665 0.000 . 685 86 MET HA H 4.312 0.000 . 686 86 MET CB C 29.891 0.000 . 687 86 MET HB2 H 2.019 0.000 . 688 86 MET HB3 H 2.069 0.000 . 689 86 MET CG C 32.610 0.000 . 690 86 MET HG2 H 2.819 0.000 . 691 86 MET HG3 H 2.851 0.000 . 692 86 MET HE H 2.136 0.000 . 693 86 MET CE C 16.879 0.000 . 694 87 GLU N N 121.012 0.000 . 695 87 GLU H H 8.008 0.000 . 696 87 GLU CA C 59.440 0.010 . 697 87 GLU HA H 4.012 0.000 . 698 87 GLU CB C 29.524 0.029 . 699 87 GLU HB2 H 1.998 0.000 . 700 87 GLU HB3 H 2.040 0.000 . 701 87 GLU CG C 36.688 0.001 . 702 87 GLU HG2 H 2.216 0.000 . 703 87 GLU HG3 H 2.371 0.000 . 704 88 MET N N 121.976 0.000 . 705 88 MET H H 7.422 0.000 . 706 88 MET CA C 59.840 0.000 . 707 88 MET HA H 4.106 0.000 . 708 88 MET CB C 34.147 0.000 . 709 88 MET HB2 H 2.251 0.000 . 710 88 MET HB3 H 2.296 0.000 . 711 88 MET CG C 30.956 0.000 . 712 88 MET HG2 H 2.278 0.000 . 713 88 MET HG3 H 2.627 0.000 . 714 88 MET HE H 1.735 0.000 . 715 88 MET CE C 15.519 0.000 . 716 89 ARG N N 118.121 0.000 . 717 89 ARG H H 8.449 0.001 . 718 89 ARG CA C 59.688 0.000 . 719 89 ARG HA H 3.865 0.000 . 720 89 ARG CB C 30.280 0.000 . 721 89 ARG HB2 H 2.014 0.000 . 722 89 ARG CG C 28.697 0.000 . 723 89 ARG HG2 H 1.907 0.000 . 724 89 ARG CD C 44.894 0.000 . 725 89 ARG HD2 H 3.001 0.000 . 726 89 ARG HD3 H 3.302 0.000 . 727 89 ARG NE N 86.121 0.000 . 728 89 ARG HE H 6.513 0.000 . 729 90 GLU N N 117.601 0.000 . 730 90 GLU H H 7.701 0.001 . 731 90 GLU CA C 58.053 0.000 . 732 90 GLU HA H 4.017 0.000 . 733 90 GLU CB C 29.735 0.000 . 734 90 GLU HB2 H 2.040 0.000 . 735 90 GLU HB3 H 2.090 0.000 . 736 90 GLU CG C 36.301 0.000 . 737 90 GLU HG2 H 2.255 0.000 . 738 90 GLU HG3 H 2.348 0.000 . 739 91 LYS N N 119.567 0.000 . 740 91 LYS H H 7.615 0.005 . 741 91 LYS CA C 58.452 0.000 . 742 91 LYS HA H 3.994 0.000 . 743 91 LYS CB C 33.016 0.000 . 744 91 LYS HB2 H 1.695 0.000 . 745 91 LYS HB3 H 1.845 0.000 . 746 91 LYS CG C 25.230 0.000 . 747 91 LYS HG2 H 0.854 0.000 . 748 91 LYS HG3 H 1.327 0.000 . 749 91 LYS CD C 29.309 0.000 . 750 91 LYS HD2 H 1.523 0.000 . 751 91 LYS CE C 42.127 0.000 . 752 91 LYS HE2 H 2.767 0.000 . 753 92 TYR N N 119.856 0.000 . 754 92 TYR H H 7.620 0.000 . 755 92 TYR CA C 54.557 0.000 . 756 92 TYR HA H 5.236 0.000 . 757 92 TYR CB C 38.127 0.026 . 758 92 TYR HB2 H 2.666 0.000 . 759 92 TYR HB3 H 2.888 0.000 . 760 92 TYR HD1 H 7.396 0.000 . 761 92 TYR HE1 H 6.707 0.000 . 762 92 TYR CD1 C 134.468 0.000 . 763 92 TYR CE1 C 117.455 0.000 . 764 93 THR N N 116.771 0.000 . 765 93 THR H H 7.217 0.000 . 766 93 THR CA C 64.740 0.000 . 767 93 THR HA H 3.940 0.000 . 768 93 THR CB C 70.483 0.000 . 769 93 THR HB H 3.724 0.000 . 770 93 THR HG2 H 1.242 0.000 . 771 93 THR CG2 C 21.540 0.000 . 772 94 LYS N N 129.398 0.000 . 773 94 LYS H H 8.660 0.000 . 774 94 LYS CA C 58.247 0.000 . 775 94 LYS HA H 3.455 0.000 . 776 94 LYS CB C 31.833 0.000 . 777 94 LYS HB2 H 1.719 0.000 . 778 94 LYS HB3 H 1.917 0.001 . 779 94 LYS CG C 24.259 0.000 . 780 94 LYS HG2 H 0.706 0.000 . 781 94 LYS HG3 H 1.030 0.001 . 782 94 LYS CD C 29.503 0.000 . 783 94 LYS HD2 H 1.595 0.000 . 784 94 LYS CE C 41.350 0.000 . 785 94 LYS HE2 H 2.839 0.000 . 786 94 LYS HE3 H 2.974 0.000 . 787 95 ILE N N 128.916 0.000 . 788 95 ILE H H 9.328 0.001 . 789 95 ILE CA C 63.491 0.000 . 790 95 ILE HA H 4.071 0.000 . 791 95 ILE CB C 39.991 0.000 . 792 95 ILE HB H 1.311 0.000 . 793 95 ILE HG2 H 1.103 0.001 . 794 95 ILE CG2 C 18.432 0.000 . 795 95 ILE CG1 C 27.172 0.000 . 796 95 ILE HG12 H 0.987 0.000 . 797 95 ILE HG13 H 1.646 0.000 . 798 95 ILE HD1 H 0.989 0.000 . 799 95 ILE CD1 C 14.742 0.000 . 800 96 VAL N N 110.024 0.000 . 801 96 VAL H H 6.930 0.000 . 802 96 VAL CA C 59.218 0.000 . 803 96 VAL HA H 4.587 0.000 . 804 96 VAL CB C 36.883 0.000 . 805 96 VAL HB H 1.894 0.000 . 806 96 VAL HG1 H 0.825 0.000 . 807 96 VAL HG2 H 0.283 0.000 . 808 96 VAL CG1 C 22.511 0.000 . 809 96 VAL CG2 C 19.403 0.000 . 810 97 GLU N N 121.205 0.000 . 811 97 GLU H H 8.517 0.000 . 812 97 GLU HB2 H 1.881 0.000 . 813 97 GLU HB3 H 1.966 0.000 . 814 97 GLU HG3 H 2.155 0.000 . 815 98 ILE N N 125.831 0.000 . 816 98 ILE H H 9.224 0.001 . 817 98 ILE CA C 59.024 0.000 . 818 98 ILE HA H 4.630 0.000 . 819 98 ILE CB C 39.602 0.000 . 820 98 ILE HB H 1.969 0.000 . 821 98 ILE HG2 H 0.978 0.000 . 822 98 ILE CG2 C 16.490 0.000 . 823 98 ILE CG1 C 27.172 0.000 . 824 98 ILE HG12 H 1.223 0.000 . 825 98 ILE HG13 H 1.634 0.000 . 826 98 ILE HD1 H 1.118 0.000 . 827 98 ILE CD1 C 13.383 0.000 . 828 99 PRO CD C 51.722 0.000 . 829 99 PRO CA C 62.714 0.000 . 830 99 PRO HA H 4.200 0.000 . 831 99 PRO CB C 32.805 0.000 . 832 99 PRO HB2 H 1.941 0.000 . 833 99 PRO HB3 H 2.232 0.000 . 834 99 PRO CG C 27.172 0.000 . 835 99 PRO HG2 H 1.959 0.000 . 836 99 PRO HG3 H 2.062 0.000 . 837 99 PRO HD2 H 3.812 0.000 . 838 100 PHE N N 123.036 0.000 . 839 100 PHE H H 8.711 0.000 . 840 100 PHE CA C 59.607 0.000 . 841 100 PHE HA H 4.201 0.000 . 842 100 PHE CB C 39.602 0.000 . 843 100 PHE HB2 H 2.546 0.000 . 844 100 PHE HB3 H 2.909 0.000 . 845 100 PHE HD1 H 6.264 0.001 . 846 100 PHE HE1 H 6.687 0.002 . 847 100 PHE CD1 C 130.040 0.000 . 848 100 PHE CE1 C 130.972 0.000 . 849 100 PHE CZ C 129.341 0.000 . 850 100 PHE HZ H 6.883 0.000 . 851 101 ASN N N 122.169 0.000 . 852 101 ASN H H 6.242 0.000 . 853 101 ASN CA C 51.838 0.000 . 854 101 ASN HA H 4.158 0.000 . 855 101 ASN HB2 H 2.642 0.000 . 856 101 ASN HB3 H 2.800 0.001 . 857 101 ASN ND2 N 116.386 0.000 . 858 101 ASN HD21 H 6.329 0.000 . 859 101 ASN HD22 H 7.707 0.000 . 860 103 THR N N 119.759 0.000 . 861 103 THR H H 8.106 0.000 . 862 103 THR CA C 65.433 0.000 . 863 103 THR HA H 4.005 0.000 . 864 103 THR CB C 68.347 0.000 . 865 103 THR HB H 3.952 0.000 . 866 103 THR HG2 H 1.068 0.000 . 867 103 THR CG2 C 21.579 0.000 . 868 104 ASN N N 120.241 0.000 . 869 104 ASN H H 7.978 0.000 . 870 104 ASN CA C 54.169 0.000 . 871 104 ASN HA H 4.136 0.000 . 872 104 ASN CB C 36.495 0.000 . 873 104 ASN HB2 H 1.303 0.000 . 874 104 ASN HB3 H 2.054 0.000 . 875 104 ASN ND2 N 112.338 0.000 . 876 104 ASN HD21 H 6.792 0.000 . 877 104 ASN HD22 H 8.014 0.000 . 878 105 LYS N N 110.024 0.000 . 879 105 LYS H H 7.941 0.000 . 880 105 LYS CA C 57.859 0.000 . 881 105 LYS HA H 3.546 0.000 . 882 105 LYS CB C 29.891 0.000 . 883 105 LYS HB2 H 1.543 0.000 . 884 105 LYS HB3 H 1.740 0.000 . 885 105 LYS CG C 26.201 0.000 . 886 105 LYS HG2 H 1.173 0.000 . 887 105 LYS CE C 42.731 0.000 . 888 105 LYS HE2 H 3.059 0.000 . 889 105 LYS HE3 H 3.125 0.000 . 890 106 TYR N N 107.422 0.000 . 891 106 TYR H H 6.624 0.001 . 892 106 TYR CA C 55.777 0.000 . 893 106 TYR HA H 5.614 0.000 . 894 106 TYR CB C 41.180 0.000 . 895 106 TYR HB2 H 2.841 0.000 . 896 106 TYR HB3 H 2.972 0.000 . 897 106 TYR HD1 H 6.576 0.000 . 898 106 TYR HE1 H 6.538 0.000 . 899 106 TYR CD1 C 133.536 0.000 . 900 106 TYR CE1 C 117.455 0.000 . 901 107 GLN N N 122.072 0.000 . 902 107 GLN H H 9.378 0.000 . 903 107 GLN HA H 4.797 0.005 . 904 107 GLN CB C 35.912 0.000 . 905 107 GLN HB2 H 1.850 0.000 . 906 107 GLN HB3 H 2.332 0.001 . 907 107 GLN CG C 34.553 0.000 . 908 107 GLN HG2 H 2.935 0.000 . 909 108 LEU N N 124.675 0.000 . 910 108 LEU H H 8.469 0.000 . 911 108 LEU CA C 53.974 0.000 . 912 108 LEU HA H 5.697 0.000 . 913 108 LEU CB C 47.371 0.000 . 914 108 LEU HB2 H 1.644 0.000 . 915 108 LEU HB3 H 1.837 0.000 . 916 108 LEU CG C 26.590 0.000 . 917 108 LEU HG H 1.822 0.000 . 918 108 LEU HD1 H 0.855 0.000 . 919 108 LEU HD2 H 0.788 0.000 . 920 108 LEU CD1 C 26.007 0.000 . 921 108 LEU CD2 C 26.784 0.000 . 922 109 SER N N 116.675 0.000 . 923 109 SER H H 9.357 0.000 . 924 109 SER CA C 58.830 0.000 . 925 109 SER HA H 4.667 0.001 . 926 109 SER CB C 63.103 0.000 . 927 109 SER HB2 H 3.775 0.000 . 928 109 SER HB3 H 4.006 0.000 . 929 110 ILE N N 119.759 0.000 . 930 110 ILE H H 7.993 0.000 . 931 110 ILE CA C 59.895 0.000 . 932 110 ILE HA H 4.988 0.000 . 933 110 ILE CB C 39.408 0.000 . 934 110 ILE HB H 0.642 0.000 . 935 110 ILE HG2 H -0.126 0.000 . 936 110 ILE CG2 C 16.296 0.000 . 937 110 ILE CG1 C 27.755 0.000 . 938 110 ILE HG12 H 0.122 0.000 . 939 110 ILE HG13 H 0.626 0.000 . 940 110 ILE HD1 H -0.873 0.000 . 941 110 ILE CD1 C 11.440 0.000 . 942 111 HIS N N 127.181 0.000 . 943 111 HIS H H 9.480 0.000 . 944 111 HIS CA C 54.238 0.000 . 945 111 HIS HA H 5.270 0.000 . 946 111 HIS CB C 32.610 0.000 . 947 111 HIS HB2 H 2.587 0.000 . 948 111 HIS HB3 H 3.067 0.000 . 949 111 HIS CD2 C 129.341 0.000 . 950 111 HIS HD1 H 11.510 0.000 . 951 111 HIS CE1 C 137.265 0.000 . 952 111 HIS HD2 H 6.685 0.000 . 953 111 HIS HE1 H 7.740 0.000 . 954 112 LYS N N 123.711 0.000 . 955 112 LYS H H 9.041 0.000 . 956 112 LYS CA C 56.354 0.000 . 957 112 LYS HA H 4.571 0.000 . 958 112 LYS CB C 33.193 0.000 . 959 112 LYS HB2 H 1.807 0.000 . 960 112 LYS HB3 H 1.928 0.000 . 961 112 LYS CG C 25.310 0.000 . 962 112 LYS HG2 H 1.483 0.000 . 963 112 LYS HG3 H 1.551 0.000 . 964 112 LYS CD C 28.920 0.000 . 965 112 LYS HD2 H 1.726 0.000 . 966 112 LYS CE C 41.804 0.000 . 967 112 LYS HE2 H 2.916 0.000 . 968 112 LYS HE3 H 3.022 0.000 . 969 113 ASN N N 120.241 0.000 . 970 113 ASN H H 8.384 0.001 . 971 113 ASN CA C 48.925 0.000 . 972 113 ASN HA H 5.066 0.000 . 973 113 ASN CB C 40.185 0.000 . 974 113 ASN HB2 H 2.078 0.000 . 975 113 ASN HB3 H 3.733 0.000 . 976 114 PRO CD C 49.896 0.000 . 977 114 PRO CA C 62.764 0.000 . 978 114 PRO HA H 4.446 0.000 . 979 114 PRO CB C 32.027 0.002 . 980 114 PRO HB2 H 1.975 0.000 . 981 114 PRO CG C 25.813 0.000 . 982 114 PRO HG2 H 1.346 0.000 . 983 114 PRO HG3 H 1.476 0.000 . 984 114 PRO HD2 H 3.204 0.000 . 985 114 PRO HD3 H 3.227 0.000 . 986 115 ASN N N 122.169 0.000 . 987 115 ASN H H 7.913 0.001 . 988 115 ASN CA C 53.668 0.000 . 989 115 ASN HA H 4.429 0.000 . 990 115 ASN CB C 38.331 0.000 . 991 115 ASN HB2 H 2.789 0.000 . 992 115 ASN HB3 H 2.825 0.000 . 993 117 SER CA C 58.636 0.000 . 994 117 SER HA H 4.329 0.000 . 995 117 SER CB C 63.103 0.000 . 996 117 SER HB2 H 3.849 0.000 . 997 117 SER HB3 H 3.975 0.000 . 998 118 GLU N N 123.518 0.000 . 999 118 GLU H H 7.751 0.001 . 1000 118 GLU HA H 4.735 0.000 . 1001 119 PRO CD C 50.759 0.000 . 1002 119 PRO HA H 4.743 0.000 . 1003 119 PRO CB C 33.073 0.000 . 1004 119 PRO HB2 H 1.908 0.000 . 1005 119 PRO HB3 H 2.716 0.000 . 1006 119 PRO CG C 28.290 0.000 . 1007 119 PRO HG2 H 1.770 0.000 . 1008 119 PRO HG3 H 1.888 0.000 . 1009 119 PRO HD2 H 3.453 0.000 . 1010 119 PRO HD3 H 3.828 0.000 . 1011 120 LYS N N 119.277 0.000 . 1012 120 LYS H H 9.670 0.000 . 1013 120 LYS CA C 58.047 0.000 . 1014 120 LYS HA H 4.208 0.000 . 1015 120 LYS CB C 32.416 0.000 . 1016 120 LYS HB2 H 1.300 0.000 . 1017 120 LYS HB3 H 1.585 0.000 . 1018 120 LYS CG C 25.203 0.000 . 1019 120 LYS HG2 H 1.505 0.000 . 1020 120 LYS HG3 H 1.556 0.000 . 1021 120 LYS CD C 28.421 0.000 . 1022 120 LYS HD2 H 1.603 0.000 . 1023 120 LYS HD3 H 1.703 0.000 . 1024 120 LYS CE C 42.599 0.000 . 1025 120 LYS HE2 H 2.955 0.000 . 1026 120 LYS HE3 H 3.009 0.000 . 1027 121 HIS N N 115.615 0.000 . 1028 121 HIS H H 8.417 0.000 . 1029 121 HIS CA C 56.111 0.000 . 1030 121 HIS HA H 5.464 0.000 . 1031 121 HIS CB C 31.445 0.000 . 1032 121 HIS HB2 H 2.546 0.000 . 1033 121 HIS HB3 H 2.957 0.000 . 1034 121 HIS CD2 C 127.476 0.000 . 1035 121 HIS HD1 H 11.415 0.000 . 1036 121 HIS CE1 C 139.362 0.000 . 1037 121 HIS HD2 H 6.658 0.000 . 1038 121 HIS HE1 H 7.652 0.000 . 1039 122 LEU N N 128.337 0.000 . 1040 122 LEU H H 9.428 0.002 . 1041 122 LEU HA H 4.784 0.003 . 1042 122 LEU CB C 46.480 0.000 . 1043 122 LEU HB2 H 1.250 0.000 . 1044 122 LEU HB3 H 1.586 0.000 . 1045 122 LEU CG C 27.362 0.000 . 1046 122 LEU HG H 1.147 0.000 . 1047 122 LEU HD1 H 0.465 0.000 . 1048 122 LEU HD2 H 0.218 0.000 . 1049 122 LEU CD1 C 22.910 0.000 . 1050 122 LEU CD2 C 26.007 0.000 . 1051 123 LEU N N 132.386 0.000 . 1052 123 LEU H H 8.975 0.000 . 1053 123 LEU CA C 54.597 0.000 . 1054 123 LEU HA H 5.053 0.000 . 1055 123 LEU CB C 44.846 0.000 . 1056 123 LEU HB2 H 1.250 0.000 . 1057 123 LEU HB3 H 1.827 0.000 . 1058 123 LEU HD1 H 0.933 0.000 . 1059 123 LEU HD2 H 0.686 0.000 . 1060 123 LEU CD1 C 28.726 0.000 . 1061 123 LEU CD2 C 25.036 0.000 . 1062 124 VAL N N 118.121 0.000 . 1063 124 VAL H H 9.367 0.001 . 1064 124 VAL CA C 59.607 0.000 . 1065 124 VAL HA H 4.987 0.000 . 1066 124 VAL CB C 35.169 0.000 . 1067 124 VAL HB H 2.192 0.000 . 1068 124 VAL HG1 H 0.694 0.000 . 1069 124 VAL HG2 H 0.992 0.000 . 1070 124 VAL CG1 C 22.899 0.000 . 1071 124 VAL CG2 C 20.375 0.000 . 1072 125 MET N N 123.807 0.000 . 1073 125 MET H H 8.464 0.000 . 1074 125 MET CA C 55.528 0.000 . 1075 125 MET HA H 5.528 0.000 . 1076 125 MET CB C 36.883 0.000 . 1077 125 MET HB2 H 1.776 0.000 . 1078 125 MET HB3 H 1.893 0.000 . 1079 125 MET CG C 31.833 0.000 . 1080 125 MET HG2 H 1.910 0.000 . 1081 125 MET HG3 H 2.312 0.000 . 1082 125 MET HE H 1.066 0.000 . 1083 125 MET CE C 16.879 0.000 . 1084 126 LYS N N 122.747 0.000 . 1085 126 LYS H H 8.475 0.000 . 1086 126 LYS CA C 53.003 0.000 . 1087 126 LYS HA H 5.491 0.000 . 1088 126 LYS CB C 37.272 0.000 . 1089 126 LYS HB2 H 1.030 0.000 . 1090 126 LYS HB3 H 1.221 0.000 . 1091 126 LYS HG2 H 0.985 0.000 . 1092 127 GLY N N 106.940 0.000 . 1093 127 GLY H H 8.314 0.000 . 1094 127 GLY HA3 H 5.110 0.000 . 1095 128 ALA N N 126.988 0.000 . 1096 128 ALA H H 8.711 0.000 . 1097 128 ALA CA C 50.867 0.000 . 1098 128 ALA HA H 4.907 0.000 . 1099 128 ALA HB H 1.674 0.000 . 1100 128 ALA CB C 18.432 0.000 . 1101 129 PRO CD C 50.867 0.000 . 1102 129 PRO CA C 67.570 0.000 . 1103 129 PRO HA H 3.788 0.000 . 1104 129 PRO CB C 32.416 0.000 . 1105 129 PRO HB2 H 1.360 0.001 . 1106 129 PRO HB3 H 1.878 0.000 . 1107 129 PRO CG C 28.920 0.000 . 1108 129 PRO HG2 H 1.495 0.000 . 1109 129 PRO HG3 H 1.725 0.000 . 1110 129 PRO HD2 H 3.950 0.000 . 1111 129 PRO HD3 H 4.401 0.000 . 1112 130 GLU N N 116.193 0.000 . 1113 130 GLU H H 9.940 0.000 . 1114 130 GLU CA C 59.607 0.000 . 1115 130 GLU HA H 3.968 0.000 . 1116 130 GLU CB C 28.726 0.000 . 1117 130 GLU HB2 H 2.048 0.000 . 1118 130 GLU HB3 H 2.209 0.000 . 1119 130 GLU CG C 36.883 0.000 . 1120 130 GLU HG2 H 2.348 0.000 . 1121 130 GLU HG3 H 2.407 0.000 . 1122 131 ARG N N 117.542 0.000 . 1123 131 ARG H H 7.041 0.000 . 1124 131 ARG CA C 56.888 0.000 . 1125 131 ARG HA H 4.289 0.000 . 1126 131 ARG CB C 29.503 0.000 . 1127 131 ARG HB2 H 2.035 0.000 . 1128 131 ARG HB3 H 2.070 0.000 . 1129 131 ARG CG C 27.172 0.000 . 1130 131 ARG HG2 H 1.810 0.000 . 1131 131 ARG CD C 42.710 0.000 . 1132 131 ARG HD2 H 3.314 0.000 . 1133 131 ARG HD3 H 3.374 0.000 . 1134 132 ILE N N 118.795 0.000 . 1135 132 ILE H H 7.849 0.002 . 1136 132 ILE CA C 61.161 0.000 . 1137 132 ILE HA H 3.673 0.000 . 1138 132 ILE CB C 35.718 0.000 . 1139 132 ILE HB H 2.159 0.000 . 1140 132 ILE HG2 H 0.846 0.000 . 1141 132 ILE CG2 C 18.044 0.000 . 1142 132 ILE CG1 C 26.978 0.000 . 1143 132 ILE HG12 H 0.956 0.000 . 1144 132 ILE HG13 H 1.564 0.000 . 1145 132 ILE HD1 H 0.432 0.000 . 1146 132 ILE CD1 C 9.693 0.000 . 1147 133 LEU N N 122.265 0.000 . 1148 133 LEU H H 8.366 0.000 . 1149 133 LEU CA C 58.729 0.000 . 1150 133 LEU HA H 3.520 0.000 . 1151 133 LEU CB C 40.185 0.000 . 1152 133 LEU HB2 H 0.656 0.000 . 1153 133 LEU HB3 H 1.375 0.000 . 1154 133 LEU CG C 25.635 0.000 . 1155 133 LEU HG H 1.126 0.000 . 1156 133 LEU HD1 H -0.157 0.000 . 1157 133 LEU HD2 H 0.070 0.000 . 1158 133 LEU CD1 C 22.317 0.000 . 1159 133 LEU CD2 C 24.453 0.000 . 1160 134 ASP N N 115.133 0.000 . 1161 134 ASP H H 7.125 0.000 . 1162 134 ASP CA C 56.499 0.000 . 1163 134 ASP HA H 4.356 0.000 . 1164 134 ASP CB C 41.156 0.000 . 1165 134 ASP HB2 H 2.656 0.000 . 1166 134 ASP HB3 H 2.684 0.000 . 1167 135 ARG N N 116.868 0.000 . 1168 135 ARG H H 7.387 0.002 . 1169 135 ARG CA C 55.528 0.000 . 1170 135 ARG HA H 4.498 0.000 . 1171 135 ARG CB C 30.474 0.000 . 1172 135 ARG HB2 H 1.697 0.000 . 1173 135 ARG HB3 H 2.220 0.000 . 1174 135 ARG CG C 27.755 0.000 . 1175 135 ARG HG2 H 1.528 0.000 . 1176 135 ARG HG3 H 1.784 0.000 . 1177 135 ARG CD C 43.098 0.000 . 1178 135 ARG HD2 H 2.857 0.000 . 1179 135 ARG HD3 H 3.065 0.000 . 1180 136 CYS N N 116.386 0.000 . 1181 136 CYS H H 7.699 0.001 . 1182 136 CYS CA C 59.413 0.000 . 1183 136 CYS HA H 4.865 0.000 . 1184 136 CYS CB C 30.862 0.000 . 1185 136 CYS HB2 H 2.870 0.000 . 1186 136 CYS HB3 H 2.986 0.000 . 1187 137 SER N N 113.783 0.000 . 1188 137 SER H H 8.981 0.001 . 1189 137 SER CA C 57.470 0.000 . 1190 137 SER HA H 4.854 0.000 . 1191 137 SER CB C 64.657 0.000 . 1192 137 SER HB2 H 3.807 0.000 . 1193 137 SER HB3 H 4.041 0.000 . 1194 138 SER N N 120.916 0.000 . 1195 138 SER H H 8.325 0.001 . 1196 138 SER CA C 56.936 0.000 . 1197 138 SER HA H 5.316 0.000 . 1198 138 SER CB C 67.076 0.000 . 1199 138 SER HB2 H 3.784 0.000 . 1200 138 SER HB3 H 3.837 0.000 . 1201 139 ILE N N 121.301 0.000 . 1202 139 ILE H H 9.723 0.001 . 1203 139 ILE CA C 58.636 0.000 . 1204 139 ILE HA H 5.588 0.000 . 1205 139 ILE CB C 41.933 0.000 . 1206 139 ILE HB H 1.762 0.000 . 1207 139 ILE HG2 H 0.891 0.000 . 1208 139 ILE CG2 C 15.519 0.000 . 1209 139 ILE CG1 C 28.338 0.000 . 1210 139 ILE HG12 H 0.993 0.000 . 1211 139 ILE HG13 H 1.968 0.000 . 1212 139 ILE HD1 H 0.992 0.000 . 1213 139 ILE CD1 C 14.936 0.000 . 1214 140 LEU N N 129.687 0.000 . 1215 140 LEU H H 8.161 0.000 . 1216 140 LEU CA C 53.586 0.000 . 1217 140 LEU HA H 4.407 0.000 . 1218 140 LEU CB C 44.264 0.000 . 1219 140 LEU HB2 H 1.021 0.000 . 1220 140 LEU HB3 H 1.866 0.000 . 1221 140 LEU CG C 26.978 0.000 . 1222 140 LEU HG H 1.281 0.000 . 1223 140 LEU HD1 H 0.671 0.000 . 1224 140 LEU HD2 H 0.775 0.000 . 1225 140 LEU CD1 C 23.482 0.000 . 1226 140 LEU CD2 C 27.172 0.000 . 1227 141 LEU N N 126.612 0.000 . 1228 141 LEU H H 8.667 0.000 . 1229 141 LEU HA H 4.785 0.000 . 1230 141 LEU CB C 44.932 0.000 . 1231 141 LEU HB2 H 1.293 0.000 . 1232 141 LEU HB3 H 1.595 0.000 . 1233 141 LEU CG C 26.590 0.000 . 1234 141 LEU HG H 1.405 0.000 . 1235 141 LEU HD1 H 0.825 0.000 . 1236 141 LEU HD2 H 0.788 0.000 . 1237 141 LEU CD1 C 25.813 0.000 . 1238 141 LEU CD2 C 24.541 0.000 . 1239 142 HIS N N 125.928 0.000 . 1240 142 HIS H H 9.664 0.000 . 1241 142 HIS CA C 56.888 0.000 . 1242 142 HIS HA H 4.268 0.000 . 1243 142 HIS CB C 27.949 0.000 . 1244 142 HIS HB2 H 3.147 0.000 . 1245 142 HIS HB3 H 3.176 0.000 . 1246 142 HIS CD2 C 119.553 0.000 . 1247 142 HIS CE1 C 138.430 0.000 . 1248 142 HIS HD2 H 6.861 0.000 . 1249 142 HIS HE1 H 7.760 0.005 . 1250 143 GLY N N 100.193 0.000 . 1251 143 GLY H H 7.489 0.000 . 1252 143 GLY CA C 46.206 0.000 . 1253 143 GLY HA2 H 3.203 0.000 . 1254 143 GLY HA3 H 4.171 0.000 . 1255 144 LYS N N 122.844 0.000 . 1256 144 LYS H H 7.991 0.000 . 1257 144 LYS CA C 54.651 0.000 . 1258 144 LYS HA H 4.686 0.000 . 1259 144 LYS CB C 35.162 0.000 . 1260 144 LYS HB2 H 1.792 0.000 . 1261 144 LYS HB3 H 1.873 0.000 . 1262 144 LYS CG C 24.710 0.000 . 1263 144 LYS HG2 H 1.410 0.000 . 1264 144 LYS HG3 H 1.468 0.000 . 1265 144 LYS CD C 28.920 0.000 . 1266 144 LYS HD2 H 1.725 0.000 . 1267 144 LYS CE C 42.390 0.000 . 1268 144 LYS HE2 H 3.044 0.000 . 1269 145 GLU N N 126.217 0.000 . 1270 145 GLU H H 8.844 0.001 . 1271 145 GLU CA C 57.082 0.000 . 1272 145 GLU HA H 4.635 0.000 . 1273 145 GLU CB C 30.687 0.000 . 1274 145 GLU HB2 H 1.910 0.000 . 1275 145 GLU CG C 37.660 0.000 . 1276 145 GLU HG2 H 2.313 0.000 . 1277 146 GLN N N 124.000 0.000 . 1278 146 GLN H H 9.178 0.000 . 1279 146 GLN CA C 52.615 0.000 . 1280 146 GLN HA H 5.109 0.000 . 1281 146 GLN CB C 30.474 0.000 . 1282 146 GLN HB2 H 1.858 0.000 . 1283 146 GLN HB3 H 2.187 0.000 . 1284 146 GLN CG C 32.805 0.000 . 1285 146 GLN HG2 H 2.298 0.000 . 1286 146 GLN HG3 H 2.348 0.000 . 1287 146 GLN NE2 N 112.723 0.000 . 1288 146 GLN HE21 H 6.937 0.000 . 1289 146 GLN HE22 H 7.670 0.000 . 1290 147 PRO CD C 50.679 0.000 . 1291 147 PRO CA C 63.297 0.000 . 1292 147 PRO HA H 4.459 0.000 . 1293 147 PRO CB C 32.028 0.000 . 1294 147 PRO HB2 H 1.864 0.000 . 1295 147 PRO HB3 H 2.407 0.000 . 1296 147 PRO CG C 28.046 0.000 . 1297 147 PRO HG2 H 2.011 0.000 . 1298 147 PRO HG3 H 2.187 0.000 . 1299 147 PRO HD2 H 3.681 0.000 . 1300 147 PRO HD3 H 3.880 0.000 . 1301 148 LEU N N 125.446 0.000 . 1302 148 LEU H H 7.817 0.000 . 1303 148 LEU CA C 54.946 0.000 . 1304 148 LEU HA H 4.188 0.000 . 1305 148 LEU CB C 41.567 0.000 . 1306 148 LEU HB2 H 0.964 0.000 . 1307 148 LEU HB3 H 1.515 0.000 . 1308 148 LEU CG C 27.561 0.000 . 1309 148 LEU HG H 1.324 0.000 . 1310 148 LEU HD1 H 0.641 0.000 . 1311 148 LEU HD2 H 0.663 0.000 . 1312 148 LEU CD1 C 24.662 0.000 . 1313 148 LEU CD2 C 25.424 0.000 . 1314 149 ASP N N 125.639 0.000 . 1315 149 ASP H H 7.181 0.001 . 1316 149 ASP HA H 4.740 0.000 . 1317 149 ASP CB C 42.525 0.000 . 1318 149 ASP HB2 H 2.627 0.000 . 1319 149 ASP HB3 H 3.162 0.000 . 1320 150 GLU N N 118.314 0.000 . 1321 150 GLU H H 8.563 0.001 . 1322 150 GLU CA C 60.189 0.000 . 1323 150 GLU HA H 3.858 0.000 . 1324 150 GLU CB C 29.309 0.000 . 1325 150 GLU HB2 H 2.011 0.000 . 1326 150 GLU HB3 H 2.063 0.000 . 1327 150 GLU CG C 36.689 0.000 . 1328 150 GLU HG2 H 2.355 0.000 . 1329 151 GLU N N 120.048 0.000 . 1330 151 GLU H H 8.163 0.000 . 1331 151 GLU CA C 59.788 0.000 . 1332 151 GLU HA H 4.114 0.000 . 1333 151 GLU CB C 29.114 0.000 . 1334 151 GLU HB2 H 2.070 0.000 . 1335 151 GLU HB3 H 2.158 0.000 . 1336 151 GLU CG C 36.689 0.000 . 1337 151 GLU HG2 H 2.230 0.000 . 1338 152 LEU N N 123.807 0.000 . 1339 152 LEU H H 8.483 0.000 . 1340 152 LEU CA C 56.888 0.000 . 1341 152 LEU HA H 4.378 0.000 . 1342 152 LEU CB C 42.127 0.000 . 1343 152 LEU HB2 H 1.431 0.000 . 1344 152 LEU HB3 H 1.974 0.000 . 1345 152 LEU CG C 28.232 0.000 . 1346 152 LEU HG H 1.975 0.000 . 1347 152 LEU HD1 H 1.053 0.000 . 1348 152 LEU HD2 H 0.935 0.000 . 1349 152 LEU CD1 C 26.007 0.000 . 1350 152 LEU CD2 C 22.511 0.000 . 1351 153 LYS N N 121.880 0.000 . 1352 153 LYS H H 8.474 0.001 . 1353 153 LYS CA C 61.161 0.000 . 1354 153 LYS HA H 3.800 0.000 . 1355 153 LYS CB C 31.833 0.000 . 1356 153 LYS HB2 H 1.843 0.000 . 1357 153 LYS CG C 27.240 0.000 . 1358 153 LYS HG2 H 1.000 0.000 . 1359 153 LYS CD C 29.530 0.008 . 1360 153 LYS HD2 H 1.517 0.000 . 1361 153 LYS HD3 H 1.542 0.000 . 1362 153 LYS CE C 41.933 0.000 . 1363 153 LYS HE2 H 2.715 0.000 . 1364 153 LYS HE3 H 2.744 0.000 . 1365 154 ASP N N 121.880 0.000 . 1366 154 ASP H H 8.219 0.001 . 1367 154 ASP CA C 57.565 0.000 . 1368 154 ASP HA H 4.415 0.000 . 1369 154 ASP CB C 40.573 0.000 . 1370 154 ASP HB2 H 2.641 0.000 . 1371 154 ASP HB3 H 2.826 0.000 . 1372 155 ALA N N 124.289 0.000 . 1373 155 ALA H H 8.000 0.001 . 1374 155 ALA CA C 55.320 0.000 . 1375 155 ALA HA H 4.152 0.000 . 1376 155 ALA HB H 1.887 0.000 . 1377 155 ALA CB C 18.238 0.000 . 1378 156 PHE N N 122.265 0.000 . 1379 156 PHE H H 8.388 0.000 . 1380 156 PHE CA C 59.995 0.000 . 1381 156 PHE HA H 2.571 0.000 . 1382 156 PHE CB C 37.660 0.000 . 1383 156 PHE HB2 H 2.682 0.000 . 1384 156 PHE HB3 H 3.357 0.000 . 1385 156 PHE HD1 H 6.788 0.000 . 1386 156 PHE HE1 H 6.890 0.000 . 1387 156 PHE CD1 C 132.137 0.000 . 1388 156 PHE CE1 C 130.739 0.000 . 1389 156 PHE CZ C 128.875 0.000 . 1390 156 PHE HZ H 6.558 0.001 . 1391 157 GLN N N 121.880 0.000 . 1392 157 GLN H H 8.200 0.000 . 1393 157 GLN CA C 58.636 0.000 . 1394 157 GLN HA H 3.709 0.000 . 1395 157 GLN CB C 27.949 0.000 . 1396 157 GLN HB2 H 2.144 0.000 . 1397 157 GLN HB3 H 2.254 0.000 . 1398 157 GLN CG C 33.290 0.000 . 1399 157 GLN HG2 H 2.437 0.000 . 1400 157 GLN HG3 H 2.539 0.000 . 1401 157 GLN NE2 N 110.410 0.000 . 1402 157 GLN HE21 H 6.922 0.000 . 1403 157 GLN HE22 H 7.198 0.000 . 1404 158 ASN N N 117.350 0.000 . 1405 158 ASN H H 8.220 0.000 . 1406 158 ASN CA C 56.111 0.000 . 1407 158 ASN HA H 4.259 0.000 . 1408 158 ASN CB C 38.049 0.000 . 1409 158 ASN HB2 H 2.642 0.000 . 1410 158 ASN ND2 N 113.783 0.000 . 1411 158 ASN HD21 H 6.835 0.000 . 1412 158 ASN HD22 H 7.456 0.000 . 1413 159 ALA N N 124.289 0.000 . 1414 159 ALA H H 7.525 0.000 . 1415 159 ALA CA C 54.946 0.000 . 1416 159 ALA HA H 3.726 0.000 . 1417 159 ALA HB H 0.116 0.000 . 1418 159 ALA CB C 16.172 0.000 . 1419 160 TYR N N 118.603 0.000 . 1420 160 TYR H H 8.180 0.001 . 1421 160 TYR CA C 58.830 0.000 . 1422 160 TYR HA H 3.960 0.000 . 1423 160 TYR CB C 37.466 0.000 . 1424 160 TYR HB2 H 2.304 0.000 . 1425 160 TYR HB3 H 2.700 0.000 . 1426 160 TYR HD1 H 6.934 0.000 . 1427 160 TYR HE1 H 6.853 0.000 . 1428 160 TYR CD1 C 131.904 0.000 . 1429 160 TYR CE1 C 118.155 0.000 . 1430 161 LEU N N 120.530 0.000 . 1431 161 LEU H H 8.238 0.000 . 1432 161 LEU CA C 57.470 0.000 . 1433 161 LEU HA H 3.732 0.000 . 1434 161 LEU CB C 41.544 0.000 . 1435 161 LEU HB2 H 1.338 0.000 . 1436 161 LEU HB3 H 1.711 0.000 . 1437 161 LEU CG C 26.784 0.000 . 1438 161 LEU HG H 1.638 0.000 . 1439 161 LEU HD1 H 0.780 0.000 . 1440 161 LEU HD2 H 0.678 0.000 . 1441 161 LEU CD1 C 25.089 0.000 . 1442 161 LEU CD2 C 22.981 0.000 . 1443 162 GLU N N 122.940 0.000 . 1444 162 GLU H H 7.981 0.000 . 1445 162 GLU CA C 59.487 0.000 . 1446 162 GLU HA H 3.850 0.000 . 1447 162 GLU CB C 29.114 0.000 . 1448 162 GLU HB2 H 1.814 0.000 . 1449 162 GLU HB3 H 2.026 0.000 . 1450 162 GLU CG C 35.607 0.000 . 1451 162 GLU HG2 H 1.908 0.000 . 1452 162 GLU HG3 H 2.033 0.000 . 1453 163 LEU N N 118.314 0.000 . 1454 163 LEU H H 8.126 0.000 . 1455 163 LEU CA C 57.665 0.000 . 1456 163 LEU HA H 3.836 0.000 . 1457 163 LEU CB C 41.350 0.000 . 1458 163 LEU HB2 H 1.255 0.000 . 1459 163 LEU HB3 H 1.711 0.000 . 1460 163 LEU CG C 26.395 0.000 . 1461 163 LEU HG H 1.880 0.000 . 1462 163 LEU HD1 H 0.712 0.000 . 1463 163 LEU HD2 H 0.459 0.000 . 1464 163 LEU CD1 C 24.259 0.000 . 1465 163 LEU CD2 C 21.928 0.000 . 1466 164 GLY N N 106.844 0.000 . 1467 164 GLY H H 8.425 0.000 . 1468 165 GLY N N 112.530 0.000 . 1469 165 GLY H H 8.154 0.000 . 1470 165 GLY CA C 46.458 0.000 . 1471 165 GLY HA2 H 3.829 0.000 . 1472 165 GLY HA3 H 4.150 0.000 . 1473 166 LEU N N 120.627 0.000 . 1474 166 LEU H H 7.267 0.000 . 1475 166 LEU CA C 55.157 0.000 . 1476 166 LEU HA H 4.323 0.000 . 1477 166 LEU CB C 42.321 0.000 . 1478 166 LEU HB2 H 1.660 0.000 . 1479 166 LEU HB3 H 1.923 0.000 . 1480 166 LEU CG C 26.007 0.000 . 1481 166 LEU HG H 1.829 0.000 . 1482 166 LEU HD1 H 0.589 0.000 . 1483 166 LEU HD2 H 0.795 0.000 . 1484 166 LEU CD1 C 25.326 0.000 . 1485 166 LEU CD2 C 21.928 0.000 . 1486 167 GLY N N 107.808 0.000 . 1487 167 GLY H H 8.125 0.000 . 1488 167 GLY CA C 45.040 0.000 . 1489 167 GLY HA2 H 3.777 0.000 . 1490 167 GLY HA3 H 4.215 0.000 . 1491 169 ARG CA C 54.946 0.000 . 1492 169 ARG HA H 4.541 0.000 . 1493 169 ARG CB C 30.862 0.000 . 1494 169 ARG HB2 H 1.775 0.004 . 1495 169 ARG CG C 27.172 0.000 . 1496 169 ARG HG2 H 1.527 0.000 . 1497 169 ARG HG3 H 1.689 0.000 . 1498 169 ARG CD C 43.098 0.000 . 1499 169 ARG HD2 H 3.066 0.000 . 1500 169 ARG HD3 H 3.147 0.000 . 1501 170 VAL N N 125.831 0.000 . 1502 170 VAL H H 8.982 0.000 . 1503 170 VAL CA C 62.371 0.000 . 1504 170 VAL HA H 4.480 0.000 . 1505 170 VAL CB C 33.776 0.000 . 1506 170 VAL HB H 2.174 0.000 . 1507 170 VAL HG1 H 1.012 0.006 . 1508 170 VAL HG2 H 1.002 0.005 . 1509 170 VAL CG1 C 25.230 0.000 . 1510 170 VAL CG2 C 21.734 0.000 . 1511 171 LEU N N 126.410 0.000 . 1512 171 LEU H H 8.916 0.000 . 1513 171 LEU HA H 4.840 0.000 . 1514 171 LEU CB C 47.371 0.000 . 1515 171 LEU HB2 H 1.102 0.000 . 1516 171 LEU HB3 H 1.683 0.000 . 1517 171 LEU CG C 28.143 0.000 . 1518 171 LEU HG H 1.439 0.000 . 1519 171 LEU HD1 H 0.502 0.000 . 1520 171 LEU HD2 H 0.333 0.000 . 1521 171 LEU CD1 C 25.618 0.000 . 1522 171 LEU CD2 C 24.259 0.000 . 1523 172 GLY N N 105.880 0.000 . 1524 172 GLY H H 9.143 0.000 . 1525 172 GLY CA C 44.264 0.000 . 1526 172 GLY HA2 H 3.264 0.000 . 1527 172 GLY HA3 H 5.469 0.000 . 1528 173 PHE N N 117.832 0.000 . 1529 173 PHE H H 8.242 0.000 . 1530 173 PHE CA C 57.634 0.000 . 1531 173 PHE HA H 5.104 0.000 . 1532 173 PHE CB C 41.739 0.000 . 1533 173 PHE HB2 H 2.617 0.000 . 1534 173 PHE HB3 H 2.732 0.000 . 1535 173 PHE HD1 H 7.242 0.000 . 1536 173 PHE HE1 H 7.117 0.000 . 1537 173 PHE CD1 C 131.904 0.000 . 1538 173 PHE CE1 C 131.438 0.000 . 1539 173 PHE CZ C 128.176 0.000 . 1540 173 PHE HZ H 6.956 0.000 . 1541 174 CYS N N 121.012 0.000 . 1542 174 CYS H H 9.648 0.000 . 1543 174 CYS CA C 55.917 0.000 . 1544 174 CYS HA H 5.011 0.000 . 1545 174 CYS CB C 34.046 0.000 . 1546 174 CYS HB2 H 2.426 0.005 . 1547 174 CYS HB3 H 3.060 0.000 . 1548 175 HIS N N 115.904 0.000 . 1549 175 HIS H H 8.989 0.001 . 1550 175 HIS CA C 53.003 0.000 . 1551 175 HIS HA H 5.406 0.000 . 1552 175 HIS CB C 35.912 0.000 . 1553 175 HIS HB2 H 3.011 0.000 . 1554 175 HIS HB3 H 3.602 0.000 . 1555 175 HIS CD2 C 113.727 0.000 . 1556 175 HIS HD1 H 11.745 0.000 . 1557 175 HIS CE1 C 137.265 0.000 . 1558 175 HIS HD2 H 6.751 0.001 . 1559 175 HIS HE1 H 7.462 0.000 . 1560 176 LEU N N 118.506 0.000 . 1561 176 LEU H H 9.055 0.000 . 1562 176 LEU CA C 56.111 0.000 . 1563 176 LEU HA H 4.518 0.000 . 1564 176 LEU CB C 47.253 0.000 . 1565 176 LEU HB2 H 1.609 0.000 . 1566 176 LEU HB3 H 1.688 0.000 . 1567 176 LEU CG C 27.366 0.000 . 1568 176 LEU HG H 1.269 0.000 . 1569 176 LEU HD1 H 1.110 0.000 . 1570 176 LEU HD2 H 0.869 0.000 . 1571 176 LEU CD1 C 23.288 0.000 . 1572 176 LEU CD2 C 26.590 0.000 . 1573 177 LEU N N 130.940 0.000 . 1574 177 LEU H H 8.730 0.000 . 1575 177 LEU CA C 53.780 0.000 . 1576 177 LEU HA H 4.407 0.000 . 1577 177 LEU CB C 38.825 0.000 . 1578 177 LEU HB2 H 1.147 0.000 . 1579 177 LEU HB3 H 1.785 0.000 . 1580 177 LEU CG C 27.561 0.000 . 1581 177 LEU HG H 1.419 0.000 . 1582 177 LEU HD1 H 0.641 0.000 . 1583 177 LEU HD2 H 0.590 0.000 . 1584 177 LEU CD1 C 24.647 0.000 . 1585 177 LEU CD2 C 24.065 0.000 . 1586 178 LEU N N 128.337 0.000 . 1587 178 LEU H H 7.583 0.000 . 1588 178 LEU CA C 53.677 0.000 . 1589 178 LEU HA H 4.122 0.000 . 1590 178 LEU CB C 39.991 0.000 . 1591 178 LEU HB2 H 1.197 0.000 . 1592 178 LEU HB3 H 1.637 0.000 . 1593 178 LEU CG C 27.366 0.000 . 1594 178 LEU HG H 1.322 0.000 . 1595 178 LEU HD1 H 0.268 0.000 . 1596 178 LEU HD2 H 0.308 0.000 . 1597 178 LEU CD1 C 26.269 0.000 . 1598 178 LEU CD2 C 24.453 0.000 . 1599 179 PRO CD C 50.284 0.000 . 1600 179 PRO CA C 63.522 0.000 . 1601 179 PRO HA H 4.422 0.000 . 1602 179 PRO CB C 32.222 0.000 . 1603 179 PRO HB2 H 2.049 0.000 . 1604 179 PRO HB3 H 2.481 0.000 . 1605 179 PRO CG C 28.532 0.000 . 1606 179 PRO HG2 H 2.203 0.000 . 1607 179 PRO HG3 H 2.341 0.000 . 1608 179 PRO HD2 H 3.705 0.000 . 1609 179 PRO HD3 H 4.143 0.000 . 1610 180 ASP N N 127.084 0.000 . 1611 180 ASP H H 8.876 0.000 . 1612 180 ASP CA C 57.564 0.000 . 1613 180 ASP HA H 4.473 0.000 . 1614 180 ASP CB C 40.962 0.000 . 1615 180 ASP HB2 H 2.503 0.000 . 1616 180 ASP HB3 H 2.706 0.000 . 1617 181 GLU N N 116.964 0.000 . 1618 181 GLU H H 9.099 0.000 . 1619 181 GLU CA C 59.218 0.000 . 1620 181 GLU HA H 3.901 0.000 . 1621 181 GLU CB C 29.114 0.000 . 1622 181 GLU HB2 H 1.901 0.000 . 1623 181 GLU HB3 H 1.996 0.000 . 1624 181 GLU CG C 36.724 0.000 . 1625 181 GLU HG2 H 2.276 0.000 . 1626 182 GLN N N 115.036 0.000 . 1627 182 GLN H H 6.688 0.000 . 1628 182 GLN CA C 56.305 0.000 . 1629 182 GLN HA H 3.989 0.000 . 1630 182 GLN CB C 31.445 0.000 . 1631 182 GLN HB2 H 1.374 0.000 . 1632 182 GLN HB3 H 1.651 0.000 . 1633 182 GLN CG C 34.745 0.000 . 1634 182 GLN HG2 H 2.056 0.000 . 1635 182 GLN HG3 H 2.085 0.000 . 1636 182 GLN NE2 N 112.434 0.000 . 1637 182 GLN HE21 H 6.777 0.000 . 1638 182 GLN HE22 H 7.473 0.000 . 1639 183 PHE N N 118.121 0.000 . 1640 183 PHE H H 7.537 0.001 . 1641 183 PHE CA C 55.137 0.000 . 1642 183 PHE HA H 4.187 0.000 . 1643 183 PHE CB C 38.822 0.003 . 1644 183 PHE HB2 H 2.172 0.000 . 1645 183 PHE HB3 H 2.839 0.000 . 1646 183 PHE HE1 H 7.198 0.000 . 1647 183 PHE CE1 C 130.506 0.000 . 1648 183 PHE CZ C 129.341 0.000 . 1649 183 PHE HZ H 7.307 0.000 . 1650 184 PRO CD C 50.695 0.000 . 1651 184 PRO CA C 62.030 0.000 . 1652 184 PRO HA H 4.612 0.000 . 1653 184 PRO CB C 32.610 0.000 . 1654 184 PRO HB2 H 2.011 0.000 . 1655 184 PRO HB3 H 2.363 0.000 . 1656 184 PRO CG C 27.172 0.000 . 1657 184 PRO HG2 H 1.879 0.000 . 1658 184 PRO HG3 H 1.938 0.000 . 1659 184 PRO HD2 H 3.073 0.000 . 1660 184 PRO HD3 H 3.499 0.000 . 1661 185 GLU N N 120.074 0.000 . 1662 185 GLU H H 8.383 0.002 . 1663 185 GLU CA C 59.024 0.000 . 1664 185 GLU HA H 4.161 0.000 . 1665 185 GLU CB C 29.697 0.000 . 1666 185 GLU HB2 H 1.967 0.000 . 1667 185 GLU HB3 H 1.996 0.000 . 1668 185 GLU CG C 36.883 0.000 . 1669 185 GLU HG2 H 2.224 0.000 . 1670 185 GLU HG3 H 2.302 0.000 . 1671 186 GLY N N 107.615 0.000 . 1672 186 GLY H H 7.651 0.001 . 1673 186 GLY CA C 44.797 0.000 . 1674 186 GLY HA2 H 3.668 0.000 . 1675 186 GLY HA3 H 4.275 0.000 . 1676 187 PHE N N 124.386 0.000 . 1677 187 PHE H H 8.242 0.000 . 1678 187 PHE CA C 59.805 0.000 . 1679 187 PHE HA H 3.777 0.000 . 1680 187 PHE CB C 39.020 0.000 . 1681 187 PHE HB2 H 2.102 0.000 . 1682 187 PHE HB3 H 3.280 0.000 . 1683 188 GLN N N 127.374 0.000 . 1684 188 GLN H H 7.487 0.000 . 1685 188 GLN CA C 53.851 0.000 . 1686 188 GLN HA H 4.333 0.000 . 1687 188 GLN CB C 27.366 0.000 . 1688 188 GLN HB2 H 1.615 0.000 . 1689 188 GLN HB3 H 1.747 0.000 . 1690 188 GLN CG C 33.581 0.000 . 1691 188 GLN HG2 H 2.165 0.000 . 1692 188 GLN NE2 N 113.398 0.000 . 1693 188 GLN HE21 H 6.785 0.000 . 1694 188 GLN HE22 H 7.438 0.000 . 1695 189 PHE N N 127.230 0.000 . 1696 189 PHE H H 8.198 0.000 . 1697 189 PHE CA C 59.607 0.000 . 1698 189 PHE HA H 4.636 0.000 . 1699 189 PHE CB C 40.962 0.000 . 1700 189 PHE HB2 H 2.707 0.000 . 1701 189 PHE HB3 H 2.781 0.000 . 1702 189 PHE HD1 H 7.228 0.000 . 1703 189 PHE HE1 H 6.605 0.000 . 1704 189 PHE CD1 C 132.370 0.000 . 1705 189 PHE CE1 C 131.904 0.000 . 1706 189 PHE CZ C 128.642 0.000 . 1707 189 PHE HZ H 5.844 0.000 . 1708 190 ASP N N 126.313 0.000 . 1709 190 ASP H H 9.590 0.000 . 1710 190 ASP CA C 53.092 0.000 . 1711 190 ASP HA H 4.975 0.000 . 1712 190 ASP CB C 43.875 0.000 . 1713 190 ASP HB2 H 2.341 0.000 . 1714 190 ASP HB3 H 2.956 0.000 . 1715 191 THR N N 112.627 0.000 . 1716 191 THR H H 8.586 0.000 . 1717 191 THR CA C 62.520 0.000 . 1718 191 THR HA H 4.275 0.000 . 1719 191 THR CB C 68.340 0.000 . 1720 191 THR HB H 4.553 0.000 . 1721 191 THR HG2 H 1.176 0.000 . 1722 191 THR CG2 C 21.928 0.000 . 1723 192 ASP N N 124.244 0.000 . 1724 192 ASP H H 8.710 0.000 . 1725 192 ASP CA C 56.305 0.000 . 1726 192 ASP HA H 4.707 0.000 . 1727 192 ASP CB C 41.635 0.000 . 1728 192 ASP HB2 H 2.715 0.000 . 1729 192 ASP HB3 H 2.803 0.000 . 1730 193 GLU N N 122.554 0.000 . 1731 193 GLU H H 7.831 0.000 . 1732 193 GLU CA C 55.334 0.000 . 1733 193 GLU HA H 4.190 0.000 . 1734 193 GLU CB C 29.309 0.000 . 1735 193 GLU HB2 H 1.692 0.000 . 1736 193 GLU HB3 H 1.821 0.000 . 1737 193 GLU CG C 36.113 0.000 . 1738 193 GLU HG2 H 2.064 0.000 . 1739 193 GLU HG3 H 2.110 0.000 . 1740 194 VAL N N 119.952 0.000 . 1741 194 VAL H H 7.480 0.000 . 1742 194 VAL CA C 64.685 0.000 . 1743 194 VAL HA H 3.586 0.000 . 1744 194 VAL CB C 30.280 0.000 . 1745 194 VAL HB H 1.806 0.000 . 1746 194 VAL HG1 H 0.192 0.005 . 1747 194 VAL HG2 H 0.665 0.000 . 1748 194 VAL CG1 C 21.654 0.000 . 1749 194 VAL CG2 C 21.540 0.000 . 1750 195 ASN N N 125.928 0.000 . 1751 195 ASN H H 7.909 0.001 . 1752 195 ASN CA C 51.481 0.000 . 1753 195 ASN HA H 4.906 0.000 . 1754 195 ASN CB C 36.883 0.000 . 1755 195 ASN HB2 H 2.846 0.000 . 1756 195 ASN HB3 H 3.426 0.000 . 1757 196 PHE N N 114.844 0.000 . 1758 196 PHE H H 6.798 0.000 . 1759 196 PHE CA C 53.198 0.000 . 1760 196 PHE HA H 5.213 0.001 . 1761 196 PHE CB C 38.221 0.000 . 1762 196 PHE HB2 H 2.700 0.000 . 1763 196 PHE HB3 H 2.970 0.000 . 1764 196 PHE HD1 H 7.359 0.000 . 1765 196 PHE HE1 H 7.029 0.000 . 1766 196 PHE CE1 C 130.739 0.000 . 1767 196 PHE CD1 C 134.235 0.000 . 1768 196 PHE CZ C 128.176 0.000 . 1769 196 PHE HZ H 6.883 0.000 . 1770 197 PRO CD C 51.061 0.000 . 1771 197 PRO CA C 63.464 0.000 . 1772 197 PRO HA H 4.297 0.000 . 1773 197 PRO CB C 32.874 0.000 . 1774 197 PRO HB2 H 1.843 0.000 . 1775 197 PRO HB3 H 2.407 0.000 . 1776 197 PRO CG C 27.949 0.000 . 1777 197 PRO HG2 H 1.965 0.000 . 1778 197 PRO HG3 H 2.012 0.000 . 1779 197 PRO HD2 H 3.279 0.000 . 1780 197 PRO HD3 H 3.865 0.000 . 1781 198 VAL N N 110.796 0.000 . 1782 198 VAL H H 7.839 0.001 . 1783 198 VAL CA C 59.801 0.000 . 1784 198 VAL HA H 4.267 0.000 . 1785 198 VAL CB C 32.028 0.000 . 1786 198 VAL HB H 2.055 0.000 . 1787 198 VAL HG1 H 0.670 0.000 . 1788 198 VAL HG2 H 0.597 0.000 . 1789 198 VAL CG1 C 22.899 0.000 . 1790 198 VAL CG2 C 18.627 0.000 . 1791 199 ASP N N 118.506 0.000 . 1792 199 ASP H H 7.480 0.000 . 1793 199 ASP CA C 52.421 0.000 . 1794 199 ASP HA H 4.956 0.000 . 1795 199 ASP CB C 43.292 0.000 . 1796 199 ASP HB2 H 2.590 0.000 . 1797 200 ASN N N 114.362 0.000 . 1798 200 ASN H H 8.337 0.000 . 1799 200 ASN CA C 54.958 0.000 . 1800 200 ASN HA H 4.215 0.000 . 1801 200 ASN CB C 37.077 0.000 . 1802 200 ASN HB2 H 2.883 0.000 . 1803 200 ASN HB3 H 3.022 0.000 . 1804 200 ASN ND2 N 115.518 0.000 . 1805 200 ASN HD21 H 6.830 0.000 . 1806 200 ASN HD22 H 7.436 0.000 . 1807 201 LEU N N 117.061 0.000 . 1808 201 LEU H H 9.189 0.000 . 1809 201 LEU CA C 54.169 0.000 . 1810 201 LEU HA H 4.400 0.000 . 1811 201 LEU CB C 41.350 0.000 . 1812 201 LEU HB2 H 1.066 0.000 . 1813 201 LEU HB3 H 2.143 0.000 . 1814 201 LEU CG C 27.561 0.000 . 1815 201 LEU HG H 1.323 0.000 . 1816 201 LEU HD1 H 0.569 0.000 . 1817 201 LEU HD2 H 0.552 0.000 . 1818 201 LEU CD1 C 27.949 0.000 . 1819 201 LEU CD2 C 24.647 0.000 . 1820 202 CYS N N 119.470 0.000 . 1821 202 CYS H H 8.433 0.000 . 1822 202 CYS CA C 57.082 0.000 . 1823 202 CYS HA H 5.025 0.000 . 1824 202 CYS CB C 27.949 0.000 . 1825 202 CYS HB2 H 2.534 0.000 . 1826 202 CYS HB3 H 3.124 0.000 . 1827 203 PHE N N 131.904 0.000 . 1828 203 PHE H H 9.693 0.000 . 1829 203 PHE CA C 61.355 0.000 . 1830 203 PHE HA H 4.048 0.000 . 1831 203 PHE CB C 38.707 0.000 . 1832 203 PHE HB2 H 2.949 0.000 . 1833 203 PHE HB3 H 3.395 0.000 . 1834 203 PHE HD1 H 7.246 0.000 . 1835 203 PHE HE1 H 7.403 0.000 . 1836 203 PHE CD1 C 131.904 0.000 . 1837 203 PHE CE1 C 130.273 0.000 . 1838 203 PHE CZ C 129.574 0.000 . 1839 203 PHE HZ H 7.503 0.000 . 1840 204 VAL N N 126.024 0.000 . 1841 204 VAL H H 7.861 0.000 . 1842 204 VAL CA C 64.268 0.000 . 1843 204 VAL HA H 4.194 0.000 . 1844 204 VAL CB C 33.444 0.000 . 1845 204 VAL HB H 1.059 0.000 . 1846 204 VAL HG1 H 0.505 0.000 . 1847 204 VAL HG2 H 0.209 0.000 . 1848 204 VAL CG1 C 22.899 0.000 . 1849 204 VAL CG2 C 21.151 0.000 . 1850 205 GLY N N 102.025 0.000 . 1851 205 GLY H H 6.819 0.000 . 1852 205 GLY CA C 47.759 0.000 . 1853 205 GLY HA2 H 4.231 0.000 . 1854 205 GLY HA3 H 4.773 0.000 . 1855 206 LEU N N 117.027 0.000 . 1856 206 LEU H H 9.692 0.000 . 1857 206 LEU CA C 53.003 0.000 . 1858 206 LEU HA H 6.173 0.000 . 1859 206 LEU CB C 45.040 0.000 . 1860 206 LEU HB2 H 1.520 0.000 . 1861 206 LEU HB3 H 2.129 0.000 . 1862 206 LEU CG C 26.978 0.000 . 1863 206 LEU HG H 2.458 0.000 . 1864 206 LEU HD1 H 0.500 0.000 . 1865 206 LEU HD2 H 1.205 0.000 . 1866 206 LEU CD1 C 24.259 0.000 . 1867 206 LEU CD2 C 24.065 0.000 . 1868 207 ILE N N 119.374 0.000 . 1869 207 ILE H H 8.967 0.000 . 1870 207 ILE CA C 62.909 0.000 . 1871 207 ILE HA H 4.839 0.000 . 1872 207 ILE CB C 40.962 0.000 . 1873 207 ILE HB H 1.758 0.001 . 1874 207 ILE HG2 H 1.044 0.000 . 1875 207 ILE CG2 C 19.435 0.000 . 1876 207 ILE CG1 C 28.143 0.000 . 1877 207 ILE HG12 H 0.937 0.000 . 1878 207 ILE HG13 H 1.250 0.000 . 1879 207 ILE HD1 H -0.055 0.000 . 1880 207 ILE CD1 C 11.052 0.000 . 1881 208 SER N N 125.253 0.000 . 1882 208 SER H H 9.824 0.001 . 1883 208 SER CA C 56.339 0.000 . 1884 208 SER HA H 6.226 0.000 . 1885 208 SER CB C 68.735 0.000 . 1886 208 SER HB2 H 3.639 0.000 . 1887 208 SER HB3 H 4.093 0.000 . 1888 209 MET N N 120.530 0.000 . 1889 209 MET H H 9.319 0.000 . 1890 209 MET CA C 54.625 0.000 . 1891 209 MET HA H 5.316 0.000 . 1892 209 MET CB C 37.660 0.000 . 1893 209 MET HB2 H 1.755 0.000 . 1894 209 MET HB3 H 1.931 0.000 . 1895 209 MET CG C 32.222 0.000 . 1896 209 MET HG2 H 2.371 0.000 . 1897 209 MET HG3 H 2.422 0.000 . 1898 209 MET HE H 1.873 0.000 . 1899 209 MET CE C 17.073 0.000 . 1900 210 ILE N N 118.988 0.000 . 1901 210 ILE H H 8.893 0.000 . 1902 210 ILE CA C 59.995 0.000 . 1903 210 ILE HA H 4.601 0.000 . 1904 210 ILE CB C 41.739 0.000 . 1905 210 ILE HB H 1.762 0.000 . 1906 210 ILE HG2 H 0.870 0.000 . 1907 210 ILE CG2 C 17.655 0.000 . 1908 210 ILE CG1 C 27.755 0.000 . 1909 210 ILE HG12 H 1.203 0.000 . 1910 210 ILE HG13 H 1.498 0.000 . 1911 210 ILE HD1 H 0.876 0.000 . 1912 210 ILE CD1 C 13.771 0.000 . 1913 211 ASP N N 125.446 0.000 . 1914 211 ASP H H 8.529 0.001 . 1915 211 ASP CA C 51.450 0.000 . 1916 211 ASP HA H 5.081 0.000 . 1917 211 ASP CB C 40.962 0.000 . 1918 211 ASP HB2 H 2.429 0.000 . 1919 211 ASP HB3 H 2.716 0.000 . 1920 212 PRO CD C 50.673 0.000 . 1921 212 PRO CA C 61.549 0.000 . 1922 212 PRO HA H 4.592 0.000 . 1923 212 PRO CB C 30.862 0.000 . 1924 212 PRO HB2 H 1.939 0.000 . 1925 212 PRO HB3 H 2.239 0.000 . 1926 212 PRO CG C 27.366 0.000 . 1927 212 PRO HG2 H 1.880 0.000 . 1928 212 PRO HG3 H 2.012 0.000 . 1929 212 PRO HD2 H 3.680 0.000 . 1930 212 PRO HD3 H 3.881 0.000 . 1931 213 PRO CD C 50.284 0.000 . 1932 213 PRO CA C 64.462 0.000 . 1933 213 PRO HA H 4.224 0.000 . 1934 213 PRO CB C 32.028 0.000 . 1935 213 PRO HB2 H 1.872 0.000 . 1936 213 PRO HB3 H 2.187 0.000 . 1937 213 PRO CG C 27.172 0.000 . 1938 213 PRO HG2 H 1.961 0.000 . 1939 213 PRO HD2 H 3.615 0.000 . 1940 213 PRO HD3 H 3.769 0.000 . stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "Adenosine-5'-triphosphate" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 ATP "H1'" H 6.094 0.003 . 2 1 ATP "H3'" H 4.348 0.000 . 3 1 ATP "H5'" H 4.163 0.000 . 4 1 ATP H2 H 8.220 0.000 . 5 1 ATP "H4'" H 4.255 0.000 . 6 1 ATP H8 H 8.485 0.000 . stop_ save_