data_26990 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C Chemical Shift Assignments of the Regulatory Domain of Human Calcineurin ; _BMRB_accession_number 26990 _BMRB_flat_file_name bmr26990.str _Entry_type original _Submission_date 2017-01-05 _Accession_date 2017-01-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yadav Dinesh K. . 2 Tata 'Sri Ramya' . . 3 Hunt John . . 4 Cook Erik C. . 5 Creamer Trevor P. . 6 Fitzkee Nicholas C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 269 "13C chemical shifts" 376 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-07 update BMRB 'update entry citation' 2017-06-20 original author 'original release' stop_ _Original_release_date 2017-01-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 15N, and 13C chemical shift assignments of the regulatory domain of human calcineurin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28803387 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yadav Dinesh K. . 2 Tata 'Sri Ramya' . . 3 Hunt John . . 4 Cook Erik C. . 5 Creamer Trevor P. . 6 Fitzkee Nicholas C. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 11 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 215 _Page_last 219 _Year 2017 _Details . loop_ _Keyword Calcineurin 'Regulatory domain of calcineurin' 'solution NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Regulatory domain of Calcineurin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Regulatory domain of Calcineurin' $Regulatory_Domain_of_Calcineurin stop_ _System_molecular_weight 10359.8 _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details '7 amino acid long linear polypeptide' save_ ######################## # Monomeric polymers # ######################## save_Regulatory_Domain_of_Calcineurin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Regulatory_Domain_of_Calcineurin _Molecular_mass 10359.8 _Mol_thiol_state 'all free' loop_ _Biological_function 'Dephosphorylation of NFAT' "Inhibitor of Calmodulin activated cyclic 3',5'-nucleotide phosphodiesterase" stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MAGTAAARKEVIRNKIRAIG KMARVFSVLREESESVLTLK GLTPTGMLPSGVLSGGKQTL QSATVEAIEADEAIKGFSPQ HKITGWGGGLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 385 MET 2 386 ALA 3 387 GLY 4 388 THR 5 389 ALA 6 390 ALA 7 391 ALA 8 392 ARG 9 393 LYS 10 394 GLU 11 395 VAL 12 396 ILE 13 397 ARG 14 398 ASN 15 399 LYS 16 400 ILE 17 401 ARG 18 402 ALA 19 403 ILE 20 404 GLY 21 405 LYS 22 406 MET 23 407 ALA 24 408 ARG 25 409 VAL 26 410 PHE 27 411 SER 28 412 VAL 29 413 LEU 30 414 ARG 31 415 GLU 32 416 GLU 33 417 SER 34 418 GLU 35 419 SER 36 420 VAL 37 421 LEU 38 422 THR 39 423 LEU 40 424 LYS 41 425 GLY 42 426 LEU 43 427 THR 44 428 PRO 45 429 THR 46 430 GLY 47 431 MET 48 432 LEU 49 433 PRO 50 434 SER 51 435 GLY 52 436 VAL 53 437 LEU 54 438 SER 55 439 GLY 56 440 GLY 57 441 LYS 58 442 GLN 59 443 THR 60 444 LEU 61 445 GLN 62 446 SER 63 447 ALA 64 448 THR 65 449 VAL 66 450 GLU 67 451 ALA 68 452 ILE 69 453 GLU 70 454 ALA 71 455 ASP 72 456 GLU 73 457 ALA 74 458 ILE 75 459 LYS 76 460 GLY 77 461 PHE 78 462 SER 79 463 PRO 80 464 GLN 81 465 HIS 82 466 LYS 83 467 ILE 84 468 THR 85 469 GLY 86 470 TRP 87 471 GLY 88 472 GLY 89 473 GLY 90 474 LEU 91 475 GLU 92 476 HIS 93 477 HIS 94 478 HIS 95 479 HIS 96 480 HIS 97 481 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 1AUI Calcineurin . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Regulatory_Domain_of_Calcineurin Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Regulatory_Domain_of_Calcineurin 'recombinant technology' . Escherichia coli . pETRD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 6 % '[U-100% 2H]' $Regulatory_Domain_of_Calcineurin 0.2 mM '[U-100% 13C; U-100% 15N]' DTT 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'PIPES Buffer' 20 mM 'natural abundance' H2O 94 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 6 % '[U-100% 2H]' DTT 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'PIPES Buffer' 20 mM 'natural abundance' $Regulatory_Domain_of_Calcineurin 250 mM '[U-100% 13C; U-100% 15N]' H2O 94 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Bruker AVANCE III 600 MHz spectrometer, equipped with multinuclear biomolecular (QCI) Cryo-probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_(HACA)N(CA)CON_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HACA)N(CA)CON' _Sample_label $sample_2 save_ save_2D_HACACON_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HACACON' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 5.5 . pH pressure 1 . atm temperature 288 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect cylindrical 'insert at center of experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'insert at center of experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect cylindrical 'insert at center of experimental sample tube' parallel 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CO)CA' '3D 1H-15N TOCSY' '3D H(CCO)NH' '3D (HACA)N(CA)CON' '2D HACACON' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Regulatory domain of Calcineurin' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 386 2 ALA C C 174.149 0.005 . 2 386 2 ALA CA C 51.849 0.043 . 3 386 2 ALA CB C 19.337 0.035 . 4 387 3 GLY H H 8.7 0.005 . 5 387 3 GLY HA2 H 4.058 0 . 6 387 3 GLY HA3 H 4.058 0 . 7 387 3 GLY C C 173.968 0.001 . 8 387 3 GLY CA C 45.048 0.028 . 9 387 3 GLY N N 108.66 0.035 . 10 388 4 THR H H 8.26 0.006 . 11 388 4 THR HA H 4.322 0 . 12 388 4 THR HB H 4.267 0 . 13 388 4 THR C C 174.421 0.004 . 14 388 4 THR CA C 61.736 0.028 . 15 388 4 THR CB C 70.009 0.217 . 16 388 4 THR CG2 C 21.58 0 . 17 388 4 THR N N 114.252 0.048 . 18 389 5 ALA H H 8.484 0.004 . 19 389 5 ALA HA H 4.269 0 . 20 389 5 ALA HB H 1.373 0 . 21 389 5 ALA C C 177.59 0.013 . 22 389 5 ALA CA C 52.743 0.037 . 23 389 5 ALA CB C 19.127 0.022 . 24 389 5 ALA N N 127.013 0.042 . 25 390 6 ALA H H 8.314 0.004 . 26 390 6 ALA HA H 4.169 0 . 27 390 6 ALA HB H 1.369 0 . 28 390 6 ALA C C 177.589 0.013 . 29 390 6 ALA CA C 52.521 0.048 . 30 390 6 ALA CB C 19.113 0.013 . 31 390 6 ALA N N 123.599 0.037 . 32 391 7 ALA H H 8.247 0.005 . 33 391 7 ALA HA H 4.241 0 . 34 391 7 ALA HB H 1.379 0 . 35 391 7 ALA C C 177.781 0.017 . 36 391 7 ALA CA C 52.5 0.045 . 37 391 7 ALA CB C 19.182 0.048 . 38 391 7 ALA N N 123.546 0.045 . 39 392 8 ARG H H 8.289 0.005 . 40 392 8 ARG HA H 4.262 0 . 41 392 8 ARG HB2 H 1.769 0 . 42 392 8 ARG HB3 H 1.769 0 . 43 392 8 ARG C C 176.293 0.023 . 44 392 8 ARG CA C 56.217 0.066 . 45 392 8 ARG CB C 30.828 0.036 . 46 392 8 ARG CG C 27.838 0 . 47 392 8 ARG CD C 43.409 0 . 48 392 8 ARG N N 120.761 0.043 . 49 393 9 LYS H H 8.376 0.005 . 50 393 9 LYS HA H 4.255 0 . 51 393 9 LYS HB2 H 1.742 0 . 52 393 9 LYS HB3 H 1.742 0 . 53 393 9 LYS HG2 H 1.333 0 . 54 393 9 LYS HG3 H 1.333 0 . 55 393 9 LYS C C 176.407 0.024 . 56 393 9 LYS CA C 56.42 0.095 . 57 393 9 LYS CB C 32.988 0.023 . 58 393 9 LYS CG C 24.822 0 . 59 393 9 LYS CD C 29.058 0 . 60 393 9 LYS CE C 42.14 0 . 61 393 9 LYS N N 123.097 0.096 . 62 394 10 GLU H H 8.449 0.006 . 63 394 10 GLU HA H 4.265 0 . 64 394 10 GLU HB2 H 1.953 0 . 65 394 10 GLU HB3 H 1.953 0 . 66 394 10 GLU C C 176.178 0.019 . 67 394 10 GLU CA C 56.489 0.069 . 68 394 10 GLU CB C 30.266 0.056 . 69 394 10 GLU CG C 36.041 0 . 70 394 10 GLU N N 122.812 0.051 . 71 395 11 VAL H H 8.284 0.009 . 72 395 11 VAL HA H 4.02 0 . 73 395 11 VAL HB H 2.044 0 . 74 395 11 VAL C C 176.104 0.03 . 75 395 11 VAL CA C 62.625 0.071 . 76 395 11 VAL CB C 32.597 0.01 . 77 395 11 VAL CG1 C 21.015 0 . 78 395 11 VAL CG2 C 21.015 0 . 79 395 11 VAL N N 122.714 0.05 . 80 396 12 ILE H H 8.302 0.006 . 81 396 12 ILE HA H 4.079 0 . 82 396 12 ILE HB H 1.826 0 . 83 396 12 ILE CA C 61.147 0.068 . 84 396 12 ILE CB C 38.077 0 . 85 396 12 ILE N N 125.826 0.084 . 86 397 13 ARG C C 175.913 0.04 . 87 397 13 ARG CA C 56.171 0.089 . 88 397 13 ARG CB C 30.84 0.005 . 89 397 13 ARG CG C 27.892 0 . 90 397 13 ARG CD C 43.365 0 . 91 397 13 ARG N N 125.761 0 . 92 398 14 ASN H H 8.43 0.005 . 93 398 14 ASN HA H 4.629 0 . 94 398 14 ASN HB2 H 2.766 0 . 95 398 14 ASN HB3 H 2.766 0 . 96 398 14 ASN C C 175.024 0.039 . 97 398 14 ASN CA C 53.375 0.038 . 98 398 14 ASN CB C 38.798 0.072 . 99 398 14 ASN N N 119.965 0.046 . 100 399 15 LYS H H 8.317 0.006 . 101 399 15 LYS HA H 4.243 0 . 102 399 15 LYS HB2 H 1.75 0 . 103 399 15 LYS HB3 H 1.75 0 . 104 399 15 LYS C C 176.405 0.035 . 105 399 15 LYS CA C 56.641 0.059 . 106 399 15 LYS CB C 32.964 0.027 . 107 399 15 LYS CG C 24.849 0 . 108 399 15 LYS CD C 29.175 0 . 109 399 15 LYS CE C 42.121 0 . 110 399 15 LYS N N 122.043 0.077 . 111 400 16 ILE H H 8.174 0.007 . 112 400 16 ILE HA H 4.077 0 . 113 400 16 ILE HB H 1.829 0 . 114 400 16 ILE C C 176.169 0.006 . 115 400 16 ILE CA C 61.136 0.121 . 116 400 16 ILE CB C 38.237 0.055 . 117 400 16 ILE CG1 C 27.436 0 . 118 400 16 ILE CG2 C 17.476 0 . 119 400 16 ILE CD1 C 12.529 0 . 120 400 16 ILE N N 122.413 0.081 . 121 401 17 ARG H H 8.492 0.009 . 122 401 17 ARG HA H 4.305 0 . 123 401 17 ARG HB2 H 1.723 0 . 124 401 17 ARG HB3 H 1.723 0 . 125 401 17 ARG C C 175.608 0.012 . 126 401 17 ARG CA C 56.056 0.063 . 127 401 17 ARG CB C 30.882 0.103 . 128 401 17 ARG CG C 27.876 0 . 129 401 17 ARG CD C 43.465 0 . 130 401 17 ARG N N 125.886 0.135 . 131 402 18 ALA H H 8.336 0.013 . 132 402 18 ALA HA H 4.289 0 . 133 402 18 ALA HB H 1.357 0 . 134 402 18 ALA C C 177.6 0.017 . 135 402 18 ALA CA C 52.439 0.116 . 136 402 18 ALA CB C 19.181 0.057 . 137 402 18 ALA N N 126.115 0.11 . 138 403 19 ILE H H 8.172 0.008 . 139 403 19 ILE HA H 4.119 0 . 140 403 19 ILE HB H 1.852 0 . 141 403 19 ILE C C 176.719 0.004 . 142 403 19 ILE CA C 61.313 0.092 . 143 403 19 ILE CB C 38.784 0.16 . 144 403 19 ILE CG1 C 27.268 0 . 145 403 19 ILE CG2 C 17.517 0 . 146 403 19 ILE CD1 C 13.052 0 . 147 403 19 ILE N N 120.774 0.059 . 148 404 20 GLY H H 8.466 0.005 . 149 404 20 GLY C C 173.995 0.007 . 150 404 20 GLY CA C 45.246 0.064 . 151 404 20 GLY N N 112.624 0.05 . 152 405 21 LYS H H 8.285 0.007 . 153 405 21 LYS HA H 4.275 0 . 154 405 21 LYS C C 176.695 0.017 . 155 405 21 LYS CA C 56.392 0.115 . 156 405 21 LYS CB C 33 0.094 . 157 405 21 LYS CG C 24.775 0 . 158 405 21 LYS CD C 29.096 0 . 159 405 21 LYS CE C 42.147 0 . 160 405 21 LYS N N 121.237 0.029 . 161 406 22 MET H H 8.381 0.004 . 162 406 22 MET C C 175.779 0.009 . 163 406 22 MET CA C 55.294 0.079 . 164 406 22 MET CB C 32.66 0.05 . 165 406 22 MET CG C 32.255 0 . 166 406 22 MET N N 121.076 0.058 . 167 407 23 ALA H H 8.255 0.003 . 168 407 23 ALA C C 177.348 0.02 . 169 407 23 ALA CA C 52.391 0.057 . 170 407 23 ALA CB C 19.181 0 . 171 407 23 ALA N N 125.392 0.036 . 172 408 24 ARG H H 8.183 0.004 . 173 408 24 ARG C C 175.813 0.006 . 174 408 24 ARG CA C 56.115 0.086 . 175 408 24 ARG CB C 30.877 0 . 176 408 24 ARG CD C 43.426 0 . 177 408 24 ARG N N 120.612 0.017 . 178 409 25 VAL H H 8.101 0.002 . 179 409 25 VAL C C 175.611 0.028 . 180 409 25 VAL CA C 62.126 0.049 . 181 409 25 VAL CB C 32.82 0 . 182 409 25 VAL CG1 C 20.81 0 . 183 409 25 VAL CG2 C 20.81 0 . 184 409 25 VAL N N 121.527 0.029 . 185 410 26 PHE H H 8.409 0.006 . 186 410 26 PHE C C 175.324 0.069 . 187 410 26 PHE CA C 57.682 0.077 . 188 410 26 PHE CB C 39.888 0.107 . 189 410 26 PHE N N 124.353 0.131 . 190 411 27 SER H H 8.209 0.005 . 191 411 27 SER HA H 4.427 0 . 192 411 27 SER HB2 H 3.753 0 . 193 411 27 SER HB3 H 3.753 0 . 194 411 27 SER C C 173.96 0.003 . 195 411 27 SER CA C 57.913 0.114 . 196 411 27 SER CB C 63.949 0 . 197 411 27 SER N N 117.884 0.126 . 198 412 28 VAL H H 8.174 0.005 . 199 412 28 VAL HA H 4.34 0 . 200 412 28 VAL C C 175.865 0.019 . 201 412 28 VAL CA C 62.522 0.129 . 202 412 28 VAL CB C 32.587 0 . 203 412 28 VAL CG1 C 20.996 0 . 204 412 28 VAL CG2 C 20.996 0 . 205 412 28 VAL N N 121.917 0.028 . 206 413 29 LEU H H 8.29 0.006 . 207 413 29 LEU C C 177.01 0.034 . 208 413 29 LEU CA C 55.149 0.04 . 209 413 29 LEU CB C 42.201 0 . 210 413 29 LEU CG C 27.006 0 . 211 413 29 LEU CD1 C 23.589 0 . 212 413 29 LEU CD2 C 23.589 0 . 213 413 29 LEU N N 125.601 0.073 . 214 414 30 ARG H H 8.342 0.009 . 215 414 30 ARG HA H 4.193 0 . 216 414 30 ARG HB2 H 1.871 0 . 217 414 30 ARG HB3 H 1.871 0 . 218 414 30 ARG C C 176.022 0.027 . 219 414 30 ARG CA C 56.487 0.05 . 220 414 30 ARG CB C 30.83 0 . 221 414 30 ARG CD C 43.348 0 . 222 414 30 ARG N N 122.611 0.045 . 223 415 31 GLU H H 8.575 0.021 . 224 415 31 GLU HA H 4.364 0 . 225 415 31 GLU HB2 H 2.036 0 . 226 415 31 GLU HB3 H 2.036 0 . 227 415 31 GLU C C 176.544 0.022 . 228 415 31 GLU CA C 56.624 0.111 . 229 415 31 GLU CB C 30.051 0.114 . 230 415 31 GLU CG C 36.243 0 . 231 415 31 GLU N N 122.522 0.066 . 232 416 32 GLU H H 8.572 0.022 . 233 416 32 GLU HA H 4.377 0 . 234 416 32 GLU HB2 H 2.032 0 . 235 416 32 GLU HB3 H 2.032 0 . 236 416 32 GLU C C 176.514 0.015 . 237 416 32 GLU CA C 56.649 0.12 . 238 416 32 GLU CB C 29.966 0.103 . 239 416 32 GLU CG C 36.165 0 . 240 416 32 GLU N N 122.104 0.074 . 241 417 33 SER H H 8.369 0.011 . 242 417 33 SER HA H 4.443 0 . 243 417 33 SER HB2 H 3.856 0 . 244 417 33 SER HB3 H 3.856 0 . 245 417 33 SER C C 174.592 0.019 . 246 417 33 SER CA C 58.586 0.089 . 247 417 33 SER CB C 63.914 0 . 248 417 33 SER N N 116.55 0.023 . 249 418 34 GLU H H 8.476 0.006 . 250 418 34 GLU C C 176.624 0.03 . 251 418 34 GLU CA C 56.772 0.121 . 252 418 34 GLU CB C 30.138 0.06 . 253 418 34 GLU CG C 36.202 0 . 254 418 34 GLU N N 122.698 0.031 . 255 419 35 SER H H 8.368 0.012 . 256 419 35 SER HA H 4.446 0 . 257 419 35 SER HB2 H 3.854 0 . 258 419 35 SER HB3 H 3.854 0 . 259 419 35 SER C C 174.758 0.002 . 260 419 35 SER CA C 58.636 0.119 . 261 419 35 SER CB C 63.808 0.089 . 262 419 35 SER N N 116.691 0.063 . 263 420 36 VAL H H 8.121 0.025 . 264 420 36 VAL HA H 4.219 0 . 265 420 36 VAL HB H 1.777 0 . 266 420 36 VAL C C 176.349 0.007 . 267 420 36 VAL CA C 63.036 0.027 . 268 420 36 VAL CB C 32.372 0 . 269 420 36 VAL CG1 C 20.908 0 . 270 420 36 VAL CG2 C 20.908 0 . 271 420 36 VAL N N 121.836 0.086 . 272 421 37 LEU H H 8.234 0.009 . 273 421 37 LEU HA H 4.22 0 . 274 421 37 LEU C C 177.721 0.01 . 275 421 37 LEU CA C 55.721 0.061 . 276 421 37 LEU CB C 42.247 0 . 277 421 37 LEU CG C 26.982 0 . 278 421 37 LEU CD1 C 24.899 0 . 279 421 37 LEU CD2 C 24.899 0 . 280 421 37 LEU N N 124.286 0.061 . 281 422 38 THR H H 8.08 0.003 . 282 422 38 THR C C 174.657 0.008 . 283 422 38 THR CA C 62.296 0.12 . 284 422 38 THR CB C 69.733 0.158 . 285 422 38 THR CG2 C 21.628 0 . 286 422 38 THR N N 115.197 0.047 . 287 423 39 LEU H H 8.174 0.004 . 288 423 39 LEU C C 177.386 0.006 . 289 423 39 LEU CA C 55.503 0.067 . 290 423 39 LEU CB C 42.199 0 . 291 423 39 LEU CG C 26.93 0 . 292 423 39 LEU CD1 C 24.904 0 . 293 423 39 LEU CD2 C 24.904 0 . 294 423 39 LEU N N 124.344 0.027 . 295 424 40 LYS H H 8.227 0.022 . 296 424 40 LYS HA H 4.383 0 . 297 424 40 LYS HB2 H 1.613 0 . 298 424 40 LYS HB3 H 1.613 0 . 299 424 40 LYS C C 176.877 0.004 . 300 424 40 LYS CA C 56.625 0.073 . 301 424 40 LYS CB C 32.926 0 . 302 424 40 LYS CG C 24.829 0 . 303 424 40 LYS CD C 29.085 0 . 304 424 40 LYS CE C 42.143 0 . 305 424 40 LYS N N 121.56 0.057 . 306 425 41 GLY H H 8.317 0.024 . 307 425 41 GLY HA2 H 3.878 0 . 308 425 41 GLY HA3 H 3.878 0 . 309 425 41 GLY C C 173.777 0.002 . 310 425 41 GLY CA C 45.264 0.073 . 311 425 41 GLY N N 109.53 0.05 . 312 426 42 LEU H H 8.069 0.005 . 313 426 42 LEU C C 177.279 0.014 . 314 426 42 LEU CA C 54.941 0.045 . 315 426 42 LEU CB C 42.924 0.223 . 316 426 42 LEU CG C 26.907 0 . 317 426 42 LEU CD1 C 24.942 0 . 318 426 42 LEU CD2 C 24.942 0 . 319 426 42 LEU N N 121.305 0.046 . 320 427 43 THR H H 8.268 0.008 . 321 427 43 THR HA H 4.6 0 . 322 427 43 THR C C 172.851 0.002 . 323 427 43 THR CA C 59.981 0 . 324 427 43 THR CB C 69.574 0 . 325 427 43 THR N N 117.558 0.037 . 326 428 44 PRO C C 177.05 0.005 . 327 428 44 PRO CA C 63.458 0.041 . 328 428 44 PRO CB C 32.216 0.057 . 329 428 44 PRO CG C 27.507 0 . 330 428 44 PRO CD C 51.164 0 . 331 428 44 PRO N N 106.698 0.024 . 332 429 45 THR H H 8.254 0.006 . 333 429 45 THR HA H 4.369 0 . 334 429 45 THR HB H 4.222 0 . 335 429 45 THR C C 175.154 0.007 . 336 429 45 THR CA C 62.167 0.114 . 337 429 45 THR CB C 69.911 0.174 . 338 429 45 THR CG2 C 21.544 0 . 339 429 45 THR N N 113.791 0.056 . 340 430 46 GLY H H 8.436 0.009 . 341 430 46 GLY HA2 H 3.947 0 . 342 430 46 GLY HA3 H 3.947 0 . 343 430 46 GLY C C 173.681 0.012 . 344 430 46 GLY CA C 45.313 0.082 . 345 430 46 GLY N N 111.157 0.068 . 346 431 47 MET H H 8.125 0.009 . 347 431 47 MET HA H 4.471 0 . 348 431 47 MET HB2 H 1.97 0 . 349 431 47 MET HB3 H 1.97 0 . 350 431 47 MET C C 175.863 0.012 . 351 431 47 MET CA C 55.195 0.03 . 352 431 47 MET CB C 33.069 0.094 . 353 431 47 MET CG C 31.933 0 . 354 431 47 MET N N 119.634 0.046 . 355 432 48 LEU H H 8.379 0.006 . 356 432 48 LEU HA H 4.369 0 . 357 432 48 LEU HB2 H 1.606 0 . 358 432 48 LEU HB3 H 1.606 0 . 359 432 48 LEU C C 175.236 0 . 360 432 48 LEU CA C 55.245 0.077 . 361 432 48 LEU CB C 41.755 0 . 362 432 48 LEU N N 125.157 0.077 . 363 433 49 PRO C C 176.748 0.008 . 364 433 49 PRO CA C 63.227 0.036 . 365 433 49 PRO CB C 32.026 0.033 . 366 433 49 PRO CG C 27.442 0 . 367 433 49 PRO CD C 50.621 0 . 368 433 49 PRO N N 104.169 0.01 . 369 434 50 SER H H 8.369 0.003 . 370 434 50 SER HA H 4.34 0 . 371 434 50 SER C C 175.177 0.007 . 372 434 50 SER CA C 58.516 0.048 . 373 434 50 SER CB C 63.893 0.064 . 374 434 50 SER N N 115.514 0.058 . 375 435 51 GLY H H 8.481 0.012 . 376 435 51 GLY HA2 H 3.964 0 . 377 435 51 GLY HA3 H 3.964 0 . 378 435 51 GLY C C 173.973 0 . 379 435 51 GLY CA C 45.361 0.072 . 380 435 51 GLY N N 111.089 0.085 . 381 436 52 VAL H H 7.926 0.013 . 382 436 52 VAL HA H 4.118 0 . 383 436 52 VAL HB H 2.074 0 . 384 436 52 VAL C C 176.172 0.017 . 385 436 52 VAL CA C 62.444 0.053 . 386 436 52 VAL CB C 32.632 0.051 . 387 436 52 VAL CG1 C 20.923 0 . 388 436 52 VAL CG2 C 20.923 0 . 389 436 52 VAL N N 119.439 0.028 . 390 437 53 LEU H H 8.412 0.008 . 391 437 53 LEU HA H 4.349 0 . 392 437 53 LEU HB2 H 1.64 0 . 393 437 53 LEU HB3 H 1.64 0 . 394 437 53 LEU C C 177.345 0.009 . 395 437 53 LEU CA C 55.054 0.06 . 396 437 53 LEU CB C 42.22 0.042 . 397 437 53 LEU CG C 26.931 0 . 398 437 53 LEU CD1 C 24.947 0 . 399 437 53 LEU CD2 C 24.947 0 . 400 437 53 LEU N N 125.684 0.073 . 401 438 54 SER H H 8.328 0.007 . 402 438 54 SER HA H 4.352 0 . 403 438 54 SER HB2 H 3.843 0 . 404 438 54 SER HB3 H 3.843 0 . 405 438 54 SER C C 174.992 0.008 . 406 438 54 SER CA C 58.451 0.058 . 407 438 54 SER CB C 63.828 0.008 . 408 438 54 SER N N 116.752 0.06 . 409 439 55 GLY H H 8.495 0.006 . 410 439 55 GLY HA2 H 3.98 0 . 411 439 55 GLY HA3 H 3.98 0 . 412 439 55 GLY C C 174.593 0.007 . 413 439 55 GLY CA C 45.4 0.132 . 414 439 55 GLY N N 111.118 0.055 . 415 440 56 GLY H H 8.298 0.009 . 416 440 56 GLY HA2 H 3.952 0 . 417 440 56 GLY HA3 H 3.952 0 . 418 440 56 GLY C C 173.977 0.005 . 419 440 56 GLY CA C 45.147 0.062 . 420 440 56 GLY N N 108.605 0.028 . 421 441 57 LYS H H 8.235 0.008 . 422 441 57 LYS HA H 4.294 0 . 423 441 57 LYS C C 176.523 0 . 424 441 57 LYS CA C 56.326 0.091 . 425 441 57 LYS CB C 33.07 0.038 . 426 441 57 LYS CG C 24.796 0 . 427 441 57 LYS CD C 29.052 0 . 428 441 57 LYS CE C 42.175 0 . 429 441 57 LYS N N 120.817 0.042 . 430 442 58 GLN H H 8.561 0.008 . 431 442 58 GLN HA H 4.291 0 . 432 442 58 GLN C C 175.964 0.005 . 433 442 58 GLN CA C 55.88 0.071 . 434 442 58 GLN CB C 29.539 0.043 . 435 442 58 GLN CG C 33.869 0 . 436 442 58 GLN N N 121.913 0.064 . 437 443 59 THR H H 8.28 0.004 . 438 443 59 THR HA H 4.302 0 . 439 443 59 THR C C 174.284 0.003 . 440 443 59 THR CA C 61.89 0.032 . 441 443 59 THR CB C 69.87 0.233 . 442 443 59 THR CG2 C 21.638 0 . 443 443 59 THR N N 116.478 0.064 . 444 444 60 LEU H H 8.379 0.006 . 445 444 60 LEU HA H 4.373 0 . 446 444 60 LEU HB2 H 1.619 0 . 447 444 60 LEU HB3 H 1.619 0 . 448 444 60 LEU C C 177.192 0.004 . 449 444 60 LEU CA C 55.232 0.052 . 450 444 60 LEU CB C 42.201 0.14 . 451 444 60 LEU CG C 27.001 0 . 452 444 60 LEU CD1 C 24.727 0 . 453 444 60 LEU CD2 C 24.727 0 . 454 444 60 LEU N N 124.906 0.048 . 455 445 61 GLN H H 8.473 0.006 . 456 445 61 GLN HA H 4.363 0 . 457 445 61 GLN C C 175.859 0.004 . 458 445 61 GLN CA C 55.921 0.073 . 459 445 61 GLN CB C 29.411 0.052 . 460 445 61 GLN CG C 33.816 0 . 461 445 61 GLN N N 121.814 0.088 . 462 446 62 SER H H 8.361 0.015 . 463 446 62 SER HA H 4.438 0 . 464 446 62 SER HB2 H 3.826 0 . 465 446 62 SER HB3 H 3.826 0 . 466 446 62 SER C C 174.066 0.011 . 467 446 62 SER CA C 58.362 0.056 . 468 446 62 SER CB C 63.831 0.018 . 469 446 62 SER N N 117.319 0.072 . 470 447 63 ALA H H 8.401 0.008 . 471 447 63 ALA HA H 4.296 0 . 472 447 63 ALA HB H 1.346 0 . 473 447 63 ALA C C 177.745 0.009 . 474 447 63 ALA CA C 52.62 0.091 . 475 447 63 ALA CB C 19.337 0.07 . 476 447 63 ALA N N 126.052 0.027 . 477 448 64 THR H H 8.155 0.002 . 478 448 64 THR C C 174.401 0.004 . 479 448 64 THR CA C 61.998 0.044 . 480 448 64 THR CB C 69.992 0.182 . 481 448 64 THR CG2 C 21.682 0 . 482 448 64 THR N N 114.175 0.034 . 483 449 65 VAL H H 8.217 0.012 . 484 449 65 VAL HA H 4.155 0 . 485 449 65 VAL HB H 2.104 0 . 486 449 65 VAL C C 176.038 0.007 . 487 449 65 VAL CA C 62.601 0.063 . 488 449 65 VAL CB C 32.617 0.125 . 489 449 65 VAL CG1 C 20.927 0 . 490 449 65 VAL CG2 C 20.927 0 . 491 449 65 VAL N N 122.913 0.033 . 492 450 66 GLU H H 8.503 0.007 . 493 450 66 GLU HA H 4.251 0 . 494 450 66 GLU C C 176.1 0.013 . 495 450 66 GLU CA C 56.719 0.069 . 496 450 66 GLU CB C 30.042 0.082 . 497 450 66 GLU CG C 36.163 0 . 498 450 66 GLU N N 124.572 0.048 . 499 451 67 ALA H H 8.317 0.006 . 500 451 67 ALA HA H 4.085 0 . 501 451 67 ALA HB H 1.376 0 . 502 451 67 ALA C C 177.319 0.03 . 503 451 67 ALA CA C 52.39 0.164 . 504 451 67 ALA CB C 19.218 0.05 . 505 451 67 ALA N N 125.605 0.068 . 506 452 68 ILE H H 8.193 0.006 . 507 452 68 ILE HA H 4.109 0 . 508 452 68 ILE HB H 1.845 0 . 509 452 68 ILE C C 176.523 0.006 . 510 452 68 ILE CA C 61.301 0.106 . 511 452 68 ILE CB C 38.708 0.059 . 512 452 68 ILE CG1 C 27.492 0 . 513 452 68 ILE CG2 C 17.472 0 . 514 452 68 ILE CD1 C 12.98 0 . 515 452 68 ILE N N 120.779 0.092 . 516 453 69 GLU H H 8.515 0.007 . 517 453 69 GLU HA H 4.239 0 . 518 453 69 GLU HB2 H 2.233 0 . 519 453 69 GLU HB3 H 2.233 0 . 520 453 69 GLU C C 176.376 0.005 . 521 453 69 GLU CA C 56.662 0.075 . 522 453 69 GLU CB C 30.017 0.034 . 523 453 69 GLU CG C 36.094 0 . 524 453 69 GLU N N 124.916 0.083 . 525 454 70 ALA H H 8.363 0.011 . 526 454 70 ALA HA H 4.619 0 . 527 454 70 ALA HB H 1.594 0 . 528 454 70 ALA C C 177.661 0.006 . 529 454 70 ALA CA C 52.968 0.064 . 530 454 70 ALA CB C 19.295 0.049 . 531 454 70 ALA N N 125.104 0.086 . 532 455 71 ASP H H 8.29 0.009 . 533 455 71 ASP HA H 4.524 0 . 534 455 71 ASP HB2 H 2.661 0 . 535 455 71 ASP HB3 H 2.661 0 . 536 455 71 ASP C C 176.683 0.013 . 537 455 71 ASP CA C 54.758 0.058 . 538 455 71 ASP CB C 41.319 0.366 . 539 455 71 ASP N N 119.605 0.073 . 540 456 72 GLU H H 8.327 0.004 . 541 456 72 GLU HA H 4.124 0 . 542 456 72 GLU HB2 H 1.871 0 . 543 456 72 GLU HB3 H 1.871 0 . 544 456 72 GLU C C 176.702 0.009 . 545 456 72 GLU CA C 57.168 0.095 . 546 456 72 GLU CB C 29.908 0.029 . 547 456 72 GLU CG C 36.104 0 . 548 456 72 GLU N N 121.208 0.055 . 549 457 73 ALA H H 8.226 0.01 . 550 457 73 ALA HA H 4.241 0 . 551 457 73 ALA HB H 1.371 0 . 552 457 73 ALA C C 178.23 0.008 . 553 457 73 ALA CA C 53.173 0.055 . 554 457 73 ALA CB C 18.937 0.013 . 555 457 73 ALA N N 123.634 0.063 . 556 458 74 ILE H H 7.884 0.006 . 557 458 74 ILE HA H 4.051 0 . 558 458 74 ILE C C 176.539 0.002 . 559 458 74 ILE CA C 61.453 0.05 . 560 458 74 ILE CB C 38.275 0.08 . 561 458 74 ILE CG1 C 27.509 0 . 562 458 74 ILE CG2 C 17.535 0 . 563 458 74 ILE CD1 C 12.952 0 . 564 458 74 ILE N N 118.828 0.035 . 565 459 75 LYS H H 8.207 0.007 . 566 459 75 LYS HA H 4.217 0 . 567 459 75 LYS C C 176.964 0.004 . 568 459 75 LYS CA C 56.837 0.067 . 569 459 75 LYS CB C 32.781 0.078 . 570 459 75 LYS CG C 24.862 0 . 571 459 75 LYS CD C 29.145 0 . 572 459 75 LYS CE C 42.162 0 . 573 459 75 LYS N N 124.432 0.038 . 574 460 76 GLY H H 8.267 0.008 . 575 460 76 GLY HA2 H 3.91 0 . 576 460 76 GLY HA3 H 3.91 0 . 577 460 76 GLY C C 173.468 0.004 . 578 460 76 GLY CA C 45.107 0.037 . 579 460 76 GLY N N 109.29 0.073 . 580 461 77 PHE H H 8.061 0.007 . 581 461 77 PHE HA H 4.624 0 . 582 461 77 PHE HB2 H 3.032 0 . 583 461 77 PHE HB3 H 3.032 0 . 584 461 77 PHE C C 175.312 0.006 . 585 461 77 PHE CA C 57.603 0.051 . 586 461 77 PHE CB C 39.931 0.065 . 587 461 77 PHE N N 120.014 0.049 . 588 462 78 SER H H 8.259 0.007 . 589 462 78 SER HA H 4.693 0 . 590 462 78 SER HB2 H 3.75 0 . 591 462 78 SER HB3 H 3.75 0 . 592 462 78 SER C C 172.37 0.002 . 593 462 78 SER CA C 55.817 0.041 . 594 462 78 SER CB C 63.325 0 . 595 462 78 SER N N 119.639 0.075 . 596 463 79 PRO C C 176.815 0.003 . 597 463 79 PRO CA C 63.428 0.013 . 598 463 79 PRO CB C 32.009 0.035 . 599 463 79 PRO CG C 27.27 0 . 600 463 79 PRO CD C 50.751 0 . 601 463 79 PRO N N 105.52 0.02 . 602 464 80 GLN H H 8.368 0.005 . 603 464 80 GLN HA H 4.186 0 . 604 464 80 GLN HB2 H 1.894 0 . 605 464 80 GLN HB3 H 1.894 0 . 606 464 80 GLN C C 175.703 0.001 . 607 464 80 GLN CA C 56.044 0.054 . 608 464 80 GLN CB C 29.261 0.078 . 609 464 80 GLN CG C 33.924 0 . 610 464 80 GLN N N 119.273 0.066 . 611 465 81 HIS H H 8.325 0.008 . 612 465 81 HIS HA H 4.593 0 . 613 465 81 HIS HB2 H 3.074 0 . 614 465 81 HIS HB3 H 3.074 0 . 615 465 81 HIS C C 174.065 0.036 . 616 465 81 HIS CA C 55.182 0.084 . 617 465 81 HIS CB C 29.175 0.069 . 618 465 81 HIS N N 119.417 0.064 . 619 466 82 LYS H H 8.337 0.007 . 620 466 82 LYS HA H 4.198 0 . 621 466 82 LYS HB2 H 1.805 0 . 622 466 82 LYS HB3 H 1.805 0 . 623 466 82 LYS C C 176.21 0.011 . 624 466 82 LYS CA C 56.351 0.099 . 625 466 82 LYS CB C 33.142 0.023 . 626 466 82 LYS CG C 24.817 0 . 627 466 82 LYS CD C 29.058 0 . 628 466 82 LYS CE C 42.131 0 . 629 466 82 LYS N N 123.036 0.079 . 630 467 83 ILE H H 8.324 0.036 . 631 467 83 ILE HA H 4.212 0 . 632 467 83 ILE HB H 1.865 0 . 633 467 83 ILE C C 176.329 0.004 . 634 467 83 ILE CA C 61.132 0.072 . 635 467 83 ILE CB C 38.547 0.062 . 636 467 83 ILE CG1 C 27.237 0 . 637 467 83 ILE CG2 C 17.498 0 . 638 467 83 ILE CD1 C 12.854 0 . 639 467 83 ILE N N 122.718 0.098 . 640 468 84 THR H H 8.261 0.005 . 641 468 84 THR HA H 4.616 0 . 642 468 84 THR HB H 4.273 0 . 643 468 84 THR C C 174.775 0.003 . 644 468 84 THR CA C 62.032 0.053 . 645 468 84 THR CB C 69.855 0.197 . 646 468 84 THR CG2 C 21.461 0 . 647 468 84 THR N N 118.534 0.099 . 648 469 85 GLY H H 8.42 0.004 . 649 469 85 GLY HA2 H 3.924 0 . 650 469 85 GLY HA3 H 3.924 0 . 651 469 85 GLY C C 173.727 0.011 . 652 469 85 GLY CA C 45.228 0.056 . 653 469 85 GLY N N 111.391 0.051 . 654 470 86 TRP H H 8.191 0.006 . 655 470 86 TRP HA H 4.629 0 . 656 470 86 TRP HB2 H 3.231 0 . 657 470 86 TRP HB3 H 3.231 0 . 658 470 86 TRP C C 176.86 0.008 . 659 470 86 TRP CA C 57.533 0.06 . 660 470 86 TRP CB C 29.612 0.047 . 661 470 86 TRP N N 121.249 0.035 . 662 471 87 GLY H H 8.424 0.005 . 663 471 87 GLY HA2 H 3.799 0 . 664 471 87 GLY HA3 H 3.799 0 . 665 471 87 GLY C C 174.534 0.006 . 666 471 87 GLY CA C 45.441 0.103 . 667 471 87 GLY N N 111.927 0.067 . 668 472 88 GLY H H 7.667 0.005 . 669 472 88 GLY HA2 H 3.78 0 . 670 472 88 GLY HA3 H 3.78 0 . 671 472 88 GLY C C 174.465 0.011 . 672 472 88 GLY CA C 45.314 0.086 . 673 472 88 GLY N N 108.141 0.055 . 674 473 89 GLY H H 8.278 0.006 . 675 473 89 GLY HA2 H 3.921 0 . 676 473 89 GLY HA3 H 3.921 0 . 677 473 89 GLY C C 174.164 0.008 . 678 473 89 GLY CA C 45.223 0.105 . 679 473 89 GLY N N 108.829 0.042 . 680 474 90 LEU H H 8.144 0.009 . 681 474 90 LEU HA H 4.335 0 . 682 474 90 LEU HB2 H 1.551 0 . 683 474 90 LEU HB3 H 1.551 0 . 684 474 90 LEU C C 177.405 0.003 . 685 474 90 LEU CA C 55.347 0.014 . 686 474 90 LEU CB C 42.319 0.041 . 687 474 90 LEU CG C 26.917 0 . 688 474 90 LEU CD1 C 24.868 0 . 689 474 90 LEU CD2 C 24.868 0 . 690 474 90 LEU N N 121.333 0.051 . 691 475 91 GLU H H 8.432 0.006 . 692 475 91 GLU HA H 4.089 0 . 693 475 91 GLU HB2 H 1.81 0 . 694 475 91 GLU HB3 H 1.81 0 . 695 475 91 GLU C C 176.132 0.007 . 696 475 91 GLU CA C 56.679 0.052 . 697 475 91 GLU CB C 29.826 0.112 . 698 475 91 GLU CG C 36.001 0 . 699 475 91 GLU N N 120.794 0.042 . 700 476 92 HIS H H 8.365 0.009 . 701 476 92 HIS HA H 4.552 0 . 702 476 92 HIS HB2 H 3.047 0 . 703 476 92 HIS HB3 H 3.047 0 . 704 476 92 HIS C C 174.28 0.025 . 705 476 92 HIS CA C 55.314 0.046 . 706 476 92 HIS CB C 29.208 0.06 . 707 476 92 HIS N N 119.259 0.047 . 708 477 93 HIS H H 8.411 0.013 . 709 477 93 HIS HA H 4.544 0 . 710 477 93 HIS HB2 H 3.048 0 . 711 477 93 HIS HB3 H 3.048 0 . 712 477 93 HIS C C 174.271 0.023 . 713 477 93 HIS CA C 55.385 0.061 . 714 477 93 HIS CB C 29.245 0.065 . 715 477 93 HIS N N 119.255 0.061 . 716 478 94 HIS H H 8.425 0.014 . 717 478 94 HIS HA H 4.611 0 . 718 478 94 HIS HB2 H 2.779 0 . 719 478 94 HIS HB3 H 2.779 0 . 720 478 94 HIS C C 174.185 0.026 . 721 478 94 HIS CA C 55.473 0.069 . 722 478 94 HIS CB C 29.352 0.065 . 723 478 94 HIS N N 119.381 0.085 . 724 479 95 HIS H H 8.567 0.013 . 725 479 95 HIS HA H 4.857 0 . 726 479 95 HIS C C 174.23 0.024 . 727 479 95 HIS CA C 55.466 0.06 . 728 479 95 HIS CB C 29.503 0.091 . 729 479 95 HIS N N 120.069 0.234 . 730 480 96 HIS H H 8.614 0.024 . 731 480 96 HIS HA H 4.857 0 . 732 480 96 HIS C C 174.053 0.031 . 733 480 96 HIS CA C 55.433 0.065 . 734 480 96 HIS CB C 29.522 0.103 . 735 480 96 HIS N N 120.552 0.125 . 736 481 97 HIS H H 8.576 0.017 . 737 481 97 HIS HA H 4.868 0 . 738 481 97 HIS CA C 55.499 0.001 . 739 481 97 HIS CB C 29.535 0 . 740 481 97 HIS N N 120.614 0.122 . stop_ save_