data_17242 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structures of Oxidized and Reduced Thioredoxin C from M. tb ; _BMRB_accession_number 17242 _BMRB_flat_file_name bmr17242.str _Entry_type original _Submission_date 2010-10-07 _Accession_date 2010-10-07 _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 Olson Andrew L. . 2 Cai Sheng . . 3 Sem Dan S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 611 "13C chemical shifts" 351 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-01 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17268 'Thioredoxin C, oxidized form' stop_ _Original_release_date 2013-07-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structures of Mycobacterium tuberculosis thioredoxin C and models of intact thioredoxin system suggest new approaches to inhibitor and drug design' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23229911 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Olson Andrew L. . 2 Neumann Terrence S. . 3 Cai Sheng . . 4 Sem Daniel S. . stop_ _Journal_abbreviation Proteins _Journal_volume 81 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 675 _Page_last 689 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Thioredoxin C' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Thioredoxin C' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 12557.545 _Mol_thiol_state 'all free' loop_ _Biological_function oxidoreductase stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 116 _Mol_residue_sequence ; MTDSEKSATIKVTDASFATD VLSSNKPVLVDFWATWCGPC KMVAPVLEEIATERATDLTV AKLDVDTNPETARNFQVVSI PTLILFKDGQPVKRIVGAKG KAALLRELSDVVPNLN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 ASP 4 SER 5 GLU 6 LYS 7 SER 8 ALA 9 THR 10 ILE 11 LYS 12 VAL 13 THR 14 ASP 15 ALA 16 SER 17 PHE 18 ALA 19 THR 20 ASP 21 VAL 22 LEU 23 SER 24 SER 25 ASN 26 LYS 27 PRO 28 VAL 29 LEU 30 VAL 31 ASP 32 PHE 33 TRP 34 ALA 35 THR 36 TRP 37 CYS 38 GLY 39 PRO 40 CYS 41 LYS 42 MET 43 VAL 44 ALA 45 PRO 46 VAL 47 LEU 48 GLU 49 GLU 50 ILE 51 ALA 52 THR 53 GLU 54 ARG 55 ALA 56 THR 57 ASP 58 LEU 59 THR 60 VAL 61 ALA 62 LYS 63 LEU 64 ASP 65 VAL 66 ASP 67 THR 68 ASN 69 PRO 70 GLU 71 THR 72 ALA 73 ARG 74 ASN 75 PHE 76 GLN 77 VAL 78 VAL 79 SER 80 ILE 81 PRO 82 THR 83 LEU 84 ILE 85 LEU 86 PHE 87 LYS 88 ASP 89 GLY 90 GLN 91 PRO 92 VAL 93 LYS 94 ARG 95 ILE 96 VAL 97 GLY 98 ALA 99 LYS 100 GLY 101 LYS 102 ALA 103 ALA 104 LEU 105 LEU 106 ARG 107 GLU 108 LEU 109 SER 110 ASP 111 VAL 112 VAL 113 PRO 114 ASN 115 LEU 116 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 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 BMRB 17268 entity 100.00 116 100.00 100.00 5.18e-76 PDB 2I1U "Mycobacterium Tuberculosis Thioredoxin C" 100.00 121 100.00 100.00 1.22e-75 PDB 2L4Q "Solution Structures Of Oxidized And Reduced Thioredoxin C From M. Tb" 100.00 116 100.00 100.00 5.18e-76 PDB 2L59 "Solution Structures Of Oxidized And Reduced Thioredoxin C From M. Tb" 100.00 116 100.00 100.00 5.18e-76 PDB 3NOF "Mycobacterium Tuberculosis Thioredoxin C C40s Mutant" 100.00 118 99.14 99.14 8.54e-75 PDB 3O6T "Mycobacterium Tuberculosis Thioredoxin C C40s Mutant In Complex With Quinol Inhibitor Pmx464" 100.00 118 99.14 99.14 8.54e-75 DBJ BAH28242 "thioredoxin [Mycobacterium bovis BCG str. Tokyo 172]" 100.00 116 100.00 100.00 5.18e-76 DBJ BAL68058 "thioredoxin [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 100.00 116 100.00 100.00 5.18e-76 DBJ BAQ08156 "thioredoxin [Mycobacterium tuberculosis str. Kurono]" 100.00 116 100.00 100.00 5.18e-76 DBJ GAA43797 "thioredoxin [Mycobacterium tuberculosis NCGM2209]" 100.00 116 100.00 100.00 5.18e-76 EMBL CAA65071 "thioredoxin reductase [Mycobacterium tuberculosis]" 100.00 116 100.00 100.00 5.18e-76 EMBL CAL70004 "Thioredoxin trxC (TRX) (MPT46) [Mycobacterium bovis BCG str. Pasteur 1173P2]" 100.00 116 100.00 100.00 5.18e-76 EMBL CAL73962 "Thioredoxin trxC [Mycobacterium bovis BCG str. Pasteur 1173P2]" 100.00 116 100.00 100.00 5.18e-76 EMBL CCC28997 "thioredoxin TRXC (TRX) [Mycobacterium africanum GM041182]" 100.00 116 100.00 100.00 5.18e-76 EMBL CCC46265 "thioredoxin TRXC (TRX) (MPT46) [Mycobacterium canettii CIPT 140010059]" 100.00 116 100.00 100.00 5.18e-76 GB AAK48398 "thioredoxin [Mycobacterium tuberculosis CDC1551]" 100.00 116 100.00 100.00 5.18e-76 GB ABQ75742 "thioredoxin TrxC [Mycobacterium tuberculosis H37Ra]" 100.00 116 100.00 100.00 5.18e-76 GB ABR08274 "thioredoxin trxC [Mycobacterium tuberculosis F11]" 100.00 116 100.00 100.00 5.18e-76 GB ACT27071 "thioredoxin trxC [Mycobacterium tuberculosis KZN 1435]" 100.00 116 100.00 100.00 5.18e-76 GB AEB06115 "thioredoxin trxC [Mycobacterium tuberculosis KZN 4207]" 100.00 116 100.00 100.00 5.18e-76 REF NP_218431 "thioredoxin TrxC [Mycobacterium tuberculosis H37Rv]" 100.00 116 100.00 100.00 5.18e-76 REF NP_857580 "thioredoxin [Mycobacterium bovis AF2122/97]" 100.00 116 100.00 100.00 5.18e-76 REF WP_003400164 "MULTISPECIES: thioredoxin [Mycobacterium]" 100.00 116 100.00 100.00 5.18e-76 REF WP_015288674 "thioredoxin [Mycobacterium canettii]" 100.00 116 99.14 99.14 2.52e-75 REF WP_031662639 "thioredoxin [Mycobacterium tuberculosis]" 100.00 116 99.14 99.14 2.12e-75 SP P0A617 "RecName: Full=Thioredoxin; Short=Trx; AltName: Full=MPT46" 100.00 116 100.00 100.00 5.18e-76 SP P9WG66 "RecName: Full=Thioredoxin; Short=Trx; AltName: Full=MPT46" 100.00 116 100.00 100.00 5.18e-76 SP P9WG67 "RecName: Full=Thioredoxin; Short=Trx; AltName: Full=MPT46" 100.00 116 100.00 100.00 5.18e-76 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Mycobacterium tuberculosis' 1773 Eubacteria . Mycobacterium tuberculosis 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 $entity 'recombinant technology' . Escherichia coli BL21-DE3 pET-23b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H2O_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.2 mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM 'natural abundance' stop_ save_ save_D2O_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.2 mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ 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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task 'geometry optimization' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $H2O_sample save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $H2O_sample save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $H2O_sample save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $H2O_sample save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $H2O_sample save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $H2O_sample save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $H2O_sample save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $H2O_sample save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $H2O_sample save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $D2O_sample save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $H2O_sample save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $D2O_sample 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' 0.05 . M pH 6.3 . pH pressure 1 . atm temperature 273 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 . indirect . . . 0.404808636 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 $CYANA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $H2O_sample $D2O_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Thioredoxin C' _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 3 3 ASP HA H 4.698 0.000 1 2 3 3 ASP HB2 H 2.627 0.000 2 3 3 3 ASP HB3 H 2.760 0.000 2 4 3 3 ASP CA C 55.063 0.000 1 5 3 3 ASP CB C 41.232 0.000 1 6 4 4 SER H H 8.414 0.001 1 7 4 4 SER HA H 4.393 0.007 1 8 4 4 SER HB2 H 3.847 0.008 2 9 4 4 SER HB3 H 4.023 0.004 2 10 4 4 SER CA C 58.682 0.000 1 11 4 4 SER CB C 63.603 0.196 1 12 4 4 SER N N 116.388 0.014 1 13 5 5 GLU H H 8.394 0.010 1 14 5 5 GLU HA H 4.271 0.009 1 15 5 5 GLU HB2 H 1.937 0.012 2 16 5 5 GLU HB3 H 2.038 0.007 2 17 5 5 GLU HG2 H 2.225 0.010 2 18 5 5 GLU HG3 H 2.267 0.006 2 19 5 5 GLU CA C 56.626 0.011 1 20 5 5 GLU CB C 29.908 0.144 1 21 5 5 GLU CG C 36.218 0.031 1 22 5 5 GLU N N 122.604 0.079 1 23 6 6 LYS H H 8.241 0.011 1 24 6 6 LYS HA H 4.341 0.002 1 25 6 6 LYS HB2 H 1.727 0.005 2 26 6 6 LYS HB3 H 1.808 0.014 2 27 6 6 LYS HD2 H 1.394 0.003 2 28 6 6 LYS HD3 H 1.394 0.003 2 29 6 6 LYS HE2 H 2.982 0.000 2 30 6 6 LYS HE3 H 2.982 0.000 2 31 6 6 LYS HG2 H 1.672 0.000 2 32 6 6 LYS HG3 H 1.672 0.000 2 33 6 6 LYS CA C 56.050 0.000 1 34 6 6 LYS CB C 33.182 0.087 1 35 6 6 LYS CD C 29.023 0.000 1 36 6 6 LYS CE C 42.302 0.000 1 37 6 6 LYS CG C 24.474 0.000 1 38 6 6 LYS N N 122.518 0.029 1 39 7 7 SER H H 8.260 0.001 1 40 7 7 SER HA H 4.551 0.006 1 41 7 7 SER HB2 H 3.896 0.005 2 42 7 7 SER HB3 H 3.652 0.002 2 43 7 7 SER CA C 57.132 0.180 1 44 7 7 SER CB C 64.338 0.000 1 45 7 7 SER N N 117.134 0.030 1 46 8 8 ALA H H 9.691 0.006 1 47 8 8 ALA HA H 4.454 0.001 1 48 8 8 ALA HB H 1.378 0.013 . 49 8 8 ALA CA C 52.590 0.033 1 50 8 8 ALA CB C 20.124 0.000 1 51 8 8 ALA N N 129.351 0.089 1 52 9 9 THR H H 8.335 0.006 1 53 9 9 THR HA H 4.531 0.004 1 54 9 9 THR HB H 3.843 0.010 1 55 9 9 THR HG2 H 0.863 0.008 . 56 9 9 THR CA C 61.020 0.047 1 57 9 9 THR CB C 70.889 0.050 1 58 9 9 THR CG2 C 21.194 0.072 1 59 9 9 THR N N 111.119 0.009 1 60 10 10 ILE H H 8.695 0.005 1 61 10 10 ILE HA H 4.651 0.002 1 62 10 10 ILE HB H 1.800 0.010 1 63 10 10 ILE HD1 H 0.642 0.010 . 64 10 10 ILE HG12 H 1.311 0.007 . 65 10 10 ILE HG13 H 1.311 0.007 . 66 10 10 ILE HG2 H 0.843 0.007 . 67 10 10 ILE CA C 59.562 0.042 1 68 10 10 ILE CB C 40.114 0.000 1 69 10 10 ILE CD1 C 13.430 0.064 1 70 10 10 ILE CG1 C 26.463 0.000 1 71 10 10 ILE CG2 C 17.374 0.000 1 72 10 10 ILE N N 116.239 0.135 1 73 11 11 LYS H H 8.643 0.004 1 74 11 11 LYS HA H 4.735 0.006 1 75 11 11 LYS HB2 H 1.790 0.005 2 76 11 11 LYS HB3 H 1.790 0.005 2 77 11 11 LYS HD2 H 1.618 0.004 2 78 11 11 LYS HD3 H 1.618 0.004 2 79 11 11 LYS HE2 H 3.014 0.000 2 80 11 11 LYS HE3 H 3.014 0.000 2 81 11 11 LYS HG2 H 1.226 0.010 2 82 11 11 LYS HG3 H 1.226 0.010 2 83 11 11 LYS CA C 56.240 0.001 1 84 11 11 LYS CB C 33.245 0.000 1 85 11 11 LYS CD C 29.625 0.000 1 86 11 11 LYS CE C 42.143 0.000 1 87 11 11 LYS CG C 25.259 0.020 1 88 11 11 LYS N N 126.201 0.107 1 89 12 12 VAL H H 8.576 0.002 1 90 12 12 VAL HA H 4.687 0.009 1 91 12 12 VAL HB H 1.969 0.010 1 92 12 12 VAL HG1 H 0.820 0.009 . 93 12 12 VAL HG2 H 0.748 0.007 . 94 12 12 VAL CA C 59.077 0.082 1 95 12 12 VAL CB C 35.040 0.055 1 96 12 12 VAL CG1 C 22.622 0.074 2 97 12 12 VAL CG2 C 20.256 0.000 2 98 12 12 VAL N N 120.675 0.056 1 99 13 13 THR H H 8.135 0.002 1 100 13 13 THR HA H 4.778 0.006 1 101 13 13 THR HB H 4.777 0.004 1 102 13 13 THR HG2 H 1.205 0.005 . 103 13 13 THR CA C 58.711 0.004 1 104 13 13 THR CB C 73.893 0.000 1 105 13 13 THR N N 110.422 0.032 1 106 14 14 ASP H H 9.093 0.007 1 107 14 14 ASP HA H 4.328 0.004 1 108 14 14 ASP HB2 H 2.705 0.007 2 109 14 14 ASP HB3 H 2.814 0.015 2 110 14 14 ASP CA C 58.096 0.059 1 111 14 14 ASP CB C 40.722 0.128 1 112 14 14 ASP N N 120.389 0.011 1 113 15 15 ALA H H 8.225 0.005 1 114 15 15 ALA HA H 4.310 0.009 1 115 15 15 ALA HB H 1.450 0.007 . 116 15 15 ALA CA C 54.086 0.014 1 117 15 15 ALA CB C 18.715 0.079 1 118 15 15 ALA N N 119.446 0.028 1 119 16 16 SER H H 8.132 0.003 1 120 16 16 SER HA H 4.701 0.009 1 121 16 16 SER HB2 H 4.360 0.006 2 122 16 16 SER HB3 H 3.619 0.008 2 123 16 16 SER CA C 58.955 0.002 1 124 16 16 SER CB C 65.303 0.030 1 125 16 16 SER N N 115.620 0.070 1 126 17 17 PHE H H 8.172 0.005 1 127 17 17 PHE HA H 3.603 0.004 1 128 17 17 PHE HB2 H 3.541 0.014 2 129 17 17 PHE HB3 H 3.038 0.005 2 130 17 17 PHE HD1 H 6.926 0.003 3 131 17 17 PHE HD2 H 6.926 0.003 3 132 17 17 PHE HE1 H 6.675 0.009 3 133 17 17 PHE HE2 H 6.675 0.009 3 134 17 17 PHE HZ H 6.444 0.006 1 135 17 17 PHE CA C 64.042 0.038 1 136 17 17 PHE CB C 39.999 0.048 1 137 17 17 PHE CD1 C 131.972 0.114 3 138 17 17 PHE CE1 C 130.748 0.071 3 139 17 17 PHE CZ C 128.638 0.082 1 140 17 17 PHE N N 126.834 0.083 1 141 18 18 ALA H H 9.142 0.005 1 142 18 18 ALA HA H 3.937 0.010 1 143 18 18 ALA HB H 1.558 0.007 . 144 18 18 ALA CA C 55.676 0.034 1 145 18 18 ALA CB C 17.528 0.016 1 146 18 18 ALA N N 120.418 0.027 1 147 19 19 THR H H 7.864 0.005 1 148 19 19 THR HA H 3.911 0.003 1 149 19 19 THR HB H 4.076 0.004 1 150 19 19 THR HG2 H 1.192 0.007 . 151 19 19 THR CA C 65.254 0.001 1 152 19 19 THR CB C 69.205 0.032 1 153 19 19 THR CG2 C 21.777 0.027 1 154 19 19 THR N N 113.363 0.032 1 155 20 20 ASP H H 8.576 0.006 1 156 20 20 ASP HA H 4.274 0.007 1 157 20 20 ASP HB2 H 2.271 0.009 2 158 20 20 ASP HB3 H 2.271 0.009 2 159 20 20 ASP CA C 56.648 0.049 1 160 20 20 ASP CB C 42.156 0.042 1 161 20 20 ASP N N 119.229 0.025 1 162 21 21 VAL H H 7.640 0.004 1 163 21 21 VAL HA H 3.843 0.008 1 164 21 21 VAL HB H 0.581 0.001 1 165 21 21 VAL HG1 H -0.438 0.007 . 166 21 21 VAL HG2 H 0.001 0.007 . 167 21 21 VAL CA C 63.365 0.023 1 168 21 21 VAL CB C 32.031 0.010 1 169 21 21 VAL CG1 C 20.602 0.040 2 170 21 21 VAL CG2 C 20.830 0.000 2 171 21 21 VAL N N 113.358 0.015 1 172 22 22 LEU H H 7.149 0.002 1 173 22 22 LEU HA H 3.738 0.010 1 174 22 22 LEU HB2 H 2.312 0.012 2 175 22 22 LEU HB3 H 1.608 0.008 2 176 22 22 LEU HD2 H 0.741 0.010 . 177 22 22 LEU HG H 1.205 0.005 1 178 22 22 LEU CA C 58.022 0.031 1 179 22 22 LEU CB C 39.425 0.048 1 180 22 22 LEU CD2 C 22.621 0.050 2 181 22 22 LEU CG C 25.294 0.006 1 182 22 22 LEU N N 115.492 0.037 1 183 23 23 SER H H 7.068 0.002 1 184 23 23 SER HA H 4.551 0.007 1 185 23 23 SER HB2 H 4.043 0.015 2 186 23 23 SER HB3 H 4.059 0.010 2 187 23 23 SER CA C 58.077 0.159 1 188 23 23 SER CB C 63.339 0.051 1 189 23 23 SER N N 109.764 0.014 1 190 24 24 SER H H 6.552 0.005 1 191 24 24 SER HA H 4.270 0.006 1 192 24 24 SER HB2 H 3.693 0.005 2 193 24 24 SER HB3 H 3.787 0.003 2 194 24 24 SER CA C 57.924 0.035 1 195 24 24 SER CB C 63.904 0.010 1 196 24 24 SER N N 112.853 0.044 1 197 25 25 ASN H H 8.943 0.002 1 198 25 25 ASN HA H 4.787 0.002 1 199 25 25 ASN HB2 H 2.893 0.013 2 200 25 25 ASN HB3 H 2.920 0.005 2 201 25 25 ASN CA C 54.597 0.000 1 202 25 25 ASN CB C 38.476 0.001 1 203 25 25 ASN N N 127.681 0.019 1 204 26 26 LYS H H 7.820 0.006 1 205 26 26 LYS HA H 4.790 0.003 1 206 26 26 LYS HB2 H 1.652 0.009 2 207 26 26 LYS HB3 H 1.544 0.012 2 208 26 26 LYS HD2 H 1.443 0.002 2 209 26 26 LYS HD3 H 1.559 0.009 2 210 26 26 LYS HE2 H 2.793 0.008 2 211 26 26 LYS HE3 H 2.793 0.008 2 212 26 26 LYS HG2 H 1.416 0.013 2 213 26 26 LYS HG3 H 1.416 0.013 2 214 26 26 LYS CA C 53.783 0.000 1 215 26 26 LYS CB C 33.680 0.000 1 216 26 26 LYS CD C 29.604 0.000 1 217 26 26 LYS CE C 41.790 0.056 1 218 26 26 LYS CG C 24.239 0.000 1 219 26 26 LYS N N 120.623 0.133 1 220 27 27 PRO HA H 4.867 0.006 1 221 27 27 PRO HB2 H 1.966 0.018 2 222 27 27 PRO HB3 H 2.132 0.011 2 223 27 27 PRO HD2 H 3.962 0.006 2 224 27 27 PRO HD3 H 3.962 0.006 2 225 27 27 PRO HG2 H 2.361 0.002 2 226 27 27 PRO HG3 H 2.361 0.002 2 227 27 27 PRO CA C 63.912 0.034 1 228 27 27 PRO CB C 32.082 0.054 1 229 27 27 PRO CD C 50.983 0.016 1 230 27 27 PRO CG C 28.689 0.000 1 231 28 28 VAL H H 8.638 0.010 1 232 28 28 VAL HA H 5.016 0.016 1 233 28 28 VAL HB H 1.910 0.010 1 234 28 28 VAL HG1 H 0.637 0.009 . 235 28 28 VAL HG2 H 1.064 0.009 . 236 28 28 VAL CA C 60.187 3.187 1 237 28 28 VAL CB C 35.213 0.039 1 238 28 28 VAL CG1 C 22.495 0.193 2 239 28 28 VAL CG2 C 20.783 0.112 2 240 28 28 VAL N N 120.208 0.065 1 241 29 29 LEU H H 9.398 0.006 1 242 29 29 LEU HA H 4.932 0.006 1 243 29 29 LEU HB2 H 2.126 0.011 2 244 29 29 LEU HB3 H 1.167 0.008 2 245 29 29 LEU HD1 H 0.784 0.012 . 246 29 29 LEU HD2 H 0.811 0.012 . 247 29 29 LEU HG H 1.407 0.014 1 248 29 29 LEU CA C 53.023 0.003 1 249 29 29 LEU CB C 44.474 0.001 1 250 29 29 LEU CD1 C 23.741 0.064 2 251 29 29 LEU CD2 C 26.249 0.009 2 252 29 29 LEU CG C 26.967 0.000 1 253 29 29 LEU N N 130.791 0.011 1 254 30 30 VAL H H 9.595 0.004 1 255 30 30 VAL HA H 4.587 0.006 1 256 30 30 VAL HB H 2.337 0.008 1 257 30 30 VAL HG1 H 0.217 0.012 . 258 30 30 VAL HG2 H 0.914 0.010 . 259 30 30 VAL CA C 61.461 0.053 1 260 30 30 VAL CB C 33.043 0.034 1 261 30 30 VAL CG1 C 22.307 0.029 2 262 30 30 VAL CG2 C 24.538 0.000 2 263 30 30 VAL N N 127.755 0.045 1 264 31 31 ASP H H 9.169 0.007 1 265 31 31 ASP HA H 5.024 0.013 1 266 31 31 ASP HB2 H 2.226 0.004 2 267 31 31 ASP HB3 H 2.929 0.006 2 268 31 31 ASP CA C 52.327 0.012 1 269 31 31 ASP CB C 40.487 0.127 1 270 31 31 ASP N N 125.859 0.036 1 271 32 32 PHE H H 9.266 0.007 1 272 32 32 PHE HA H 5.292 0.006 1 273 32 32 PHE HB2 H 3.626 0.009 2 274 32 32 PHE HB3 H 2.647 0.011 2 275 32 32 PHE HD1 H 7.374 0.007 3 276 32 32 PHE HD2 H 7.374 0.007 3 277 32 32 PHE HE1 H 7.001 0.002 3 278 32 32 PHE HE2 H 7.001 0.002 3 279 32 32 PHE HZ H 6.865 0.006 1 280 32 32 PHE CA C 58.094 0.056 1 281 32 32 PHE CB C 38.298 0.121 1 282 32 32 PHE CD1 C 132.812 0.116 3 283 32 32 PHE CZ C 127.776 0.072 1 284 32 32 PHE N N 128.566 0.030 1 285 33 33 TRP H H 8.604 0.008 1 286 33 33 TRP HA H 5.192 0.007 1 287 33 33 TRP HB2 H 3.061 0.003 2 288 33 33 TRP HB3 H 3.404 0.004 2 289 33 33 TRP HD1 H 7.232 0.008 1 290 33 33 TRP HE1 H 10.368 0.005 1 291 33 33 TRP HH2 H 7.125 0.010 1 292 33 33 TRP HZ2 H 7.484 0.003 1 293 33 33 TRP HZ3 H 6.863 0.005 1 294 33 33 TRP CA C 54.545 0.046 1 295 33 33 TRP CB C 32.813 0.000 1 296 33 33 TRP CD1 C 126.151 0.092 1 297 33 33 TRP CH2 C 124.582 0.074 1 298 33 33 TRP CZ2 C 114.248 0.051 1 299 33 33 TRP CZ3 C 121.359 0.117 1 300 33 33 TRP N N 122.476 0.055 1 301 33 33 TRP NE1 N 129.830 0.012 1 302 34 34 ALA H H 7.032 0.003 1 303 34 34 ALA HA H 3.728 0.013 1 304 34 34 ALA HB H 0.348 0.007 . 305 34 34 ALA CA C 51.299 0.000 1 306 34 34 ALA CB C 22.663 0.003 1 307 34 34 ALA N N 116.614 0.023 1 308 35 35 THR H H 9.334 0.003 1 309 35 35 THR HA H 4.232 0.005 1 310 35 35 THR HB H 3.972 0.009 1 311 35 35 THR HG2 H 1.314 0.009 . 312 35 35 THR CG2 C 21.858 0.046 1 313 35 35 THR N N 115.455 0.052 1 314 36 36 TRP H H 6.564 0.006 1 315 36 36 TRP HA H 4.564 0.015 1 316 36 36 TRP HB2 H 3.692 0.007 2 317 36 36 TRP HB3 H 3.167 0.009 2 318 36 36 TRP HD1 H 7.390 0.004 1 319 36 36 TRP HE3 H 7.385 0.002 1 320 36 36 TRP HH2 H 7.165 0.000 1 321 36 36 TRP HZ2 H 7.360 0.002 1 322 36 36 TRP HZ3 H 7.384 0.000 1 323 36 36 TRP CA C 54.193 0.098 1 324 36 36 TRP CB C 29.479 0.000 1 325 36 36 TRP CD1 C 129.058 0.066 1 326 36 36 TRP CE3 C 121.133 0.022 1 327 36 36 TRP CZ2 C 115.188 0.094 1 328 36 36 TRP CZ3 C 121.116 0.000 1 329 36 36 TRP N N 114.739 0.018 1 330 37 37 CYS H H 6.521 0.009 1 331 37 37 CYS HA H 4.629 0.011 1 332 37 37 CYS HB2 H 1.550 0.010 2 333 37 37 CYS HB3 H 2.468 0.004 2 334 37 37 CYS CA C 58.287 0.069 1 335 37 37 CYS CB C 26.869 0.003 1 336 37 37 CYS N N 122.120 0.018 1 337 38 38 GLY HA2 H 4.012 0.006 2 338 38 38 GLY HA3 H 4.307 0.010 2 339 38 38 GLY CA C 49.232 0.026 1 340 39 39 PRO HA H 4.423 0.004 1 341 39 39 PRO HB2 H 2.515 0.009 2 342 39 39 PRO HB3 H 1.779 0.008 2 343 39 39 PRO HD2 H 4.553 0.008 2 344 39 39 PRO HD3 H 3.770 0.007 2 345 39 39 PRO HG2 H 2.056 0.007 2 346 39 39 PRO HG3 H 2.276 0.009 2 347 39 39 PRO CA C 65.819 0.000 1 348 39 39 PRO CB C 32.618 0.000 1 349 39 39 PRO CD C 51.759 0.044 1 350 39 39 PRO CG C 28.036 0.107 1 351 40 40 CYS H H 7.875 0.003 1 352 40 40 CYS HA H 4.121 0.011 1 353 40 40 CYS HB2 H 3.410 0.002 2 354 40 40 CYS HB3 H 3.607 0.013 2 355 40 40 CYS CA C 64.025 0.037 1 356 40 40 CYS CB C 27.621 0.003 1 357 40 40 CYS N N 114.401 0.029 1 358 41 41 LYS H H 8.116 0.005 1 359 41 41 LYS HA H 4.121 0.010 1 360 41 41 LYS HB2 H 1.980 0.004 2 361 41 41 LYS HB3 H 2.034 0.009 2 362 41 41 LYS HD2 H 1.780 0.008 2 363 41 41 LYS HD3 H 1.741 0.000 2 364 41 41 LYS HE2 H 3.052 0.006 2 365 41 41 LYS HE3 H 3.052 0.006 2 366 41 41 LYS HG2 H 1.512 0.002 2 367 41 41 LYS HG3 H 1.642 0.000 2 368 41 41 LYS CA C 58.954 0.093 1 369 41 41 LYS CB C 32.060 0.000 1 370 41 41 LYS CD C 29.237 0.000 1 371 41 41 LYS CE C 42.167 0.124 1 372 41 41 LYS CG C 25.469 0.000 1 373 41 41 LYS N N 119.964 0.081 1 374 42 42 MET H H 7.397 0.004 1 375 42 42 MET HA H 4.328 0.005 1 376 42 42 MET HB2 H 2.195 0.007 2 377 42 42 MET HB3 H 2.195 0.007 2 378 42 42 MET HG2 H 2.571 0.005 2 379 42 42 MET HG3 H 2.674 0.011 2 380 42 42 MET CA C 57.324 0.001 1 381 42 42 MET CB C 32.204 0.000 1 382 42 42 MET CG C 32.115 0.007 1 383 42 42 MET N N 116.264 0.045 1 384 43 43 VAL H H 7.236 0.007 1 385 43 43 VAL HA H 4.143 0.007 1 386 43 43 VAL HB H 2.098 0.011 1 387 43 43 VAL HG1 H 0.998 0.010 . 388 43 43 VAL HG2 H 1.158 0.013 . 389 43 43 VAL CA C 62.943 0.007 1 390 43 43 VAL CB C 33.395 0.167 1 391 43 43 VAL CG1 C 20.769 0.000 2 392 43 43 VAL CG2 C 22.306 0.095 2 393 43 43 VAL N N 115.791 0.029 1 394 44 44 ALA H H 7.369 0.008 1 395 44 44 ALA HA H 3.916 0.006 1 396 44 44 ALA HB H 1.368 0.007 . 397 44 44 ALA CA C 57.560 0.031 1 398 44 44 ALA CB C 15.381 0.031 1 399 44 44 ALA N N 123.443 0.010 1 400 45 45 PRO HA H 4.323 0.005 1 401 45 45 PRO HB2 H 1.933 0.005 2 402 45 45 PRO HB3 H 2.315 0.008 2 403 45 45 PRO HD2 H 3.734 0.011 2 404 45 45 PRO HD3 H 3.625 0.007 2 405 45 45 PRO HG2 H 2.053 0.010 2 406 45 45 PRO HG3 H 2.028 0.010 2 407 45 45 PRO CA C 65.892 0.062 1 408 45 45 PRO CB C 30.930 0.055 1 409 45 45 PRO CD C 50.571 0.052 1 410 45 45 PRO CG C 28.218 0.085 1 411 46 46 VAL H H 6.742 0.002 1 412 46 46 VAL HA H 3.731 0.004 1 413 46 46 VAL HB H 2.363 0.011 1 414 46 46 VAL HG1 H 0.854 0.011 . 415 46 46 VAL HG2 H 1.157 0.008 . 416 46 46 VAL CA C 65.533 0.058 1 417 46 46 VAL CB C 31.690 0.004 1 418 46 46 VAL CG1 C 21.243 0.070 2 419 46 46 VAL CG2 C 22.201 0.027 2 420 46 46 VAL N N 118.790 0.011 1 421 47 47 LEU H H 7.722 0.005 1 422 47 47 LEU HA H 3.841 0.010 1 423 47 47 LEU HB2 H 1.212 0.010 2 424 47 47 LEU HB3 H 1.886 0.008 2 425 47 47 LEU HD1 H 0.634 0.009 . 426 47 47 LEU HD2 H 0.697 0.010 . 427 47 47 LEU HG H 1.720 0.011 1 428 47 47 LEU CA C 57.447 0.044 1 429 47 47 LEU CB C 40.806 0.059 1 430 47 47 LEU CD1 C 22.211 0.000 2 431 47 47 LEU CD2 C 26.583 0.064 2 432 47 47 LEU CG C 26.558 0.000 1 433 47 47 LEU N N 117.775 0.050 1 434 48 48 GLU H H 7.573 0.002 1 435 48 48 GLU HA H 3.864 0.005 1 436 48 48 GLU HB2 H 2.135 0.006 2 437 48 48 GLU HB3 H 2.044 0.013 2 438 48 48 GLU HG2 H 2.315 0.007 2 439 48 48 GLU HG3 H 2.315 0.007 2 440 48 48 GLU CA C 58.952 0.001 1 441 48 48 GLU CB C 28.890 0.004 1 442 48 48 GLU CG C 34.875 0.000 1 443 48 48 GLU N N 117.254 0.049 1 444 49 49 GLU H H 7.498 0.003 1 445 49 49 GLU HA H 4.059 0.004 1 446 49 49 GLU HB2 H 2.029 0.009 2 447 49 49 GLU HB3 H 2.182 0.010 2 448 49 49 GLU HG2 H 2.533 0.006 2 449 49 49 GLU HG3 H 2.121 0.004 2 450 49 49 GLU CA C 59.829 0.030 1 451 49 49 GLU CB C 29.693 0.039 1 452 49 49 GLU CG C 36.677 0.004 1 453 49 49 GLU N N 118.949 0.035 1 454 50 50 ILE H H 8.169 0.009 1 455 50 50 ILE HA H 3.491 0.007 1 456 50 50 ILE HB H 1.686 0.008 1 457 50 50 ILE HD1 H 0.816 0.021 . 458 50 50 ILE HG12 H 1.858 0.007 . 459 50 50 ILE HG13 H 1.858 0.007 . 460 50 50 ILE HG2 H 0.627 0.011 . 461 50 50 ILE CA C 66.070 0.039 1 462 50 50 ILE CB C 38.343 0.000 1 463 50 50 ILE CG1 C 29.625 0.093 1 464 50 50 ILE CG2 C 16.530 0.040 1 465 50 50 ILE N N 118.486 0.023 1 466 51 51 ALA H H 8.497 0.003 1 467 51 51 ALA HA H 3.832 0.010 1 468 51 51 ALA HB H 1.332 0.011 . 469 51 51 ALA CA C 54.679 0.052 1 470 51 51 ALA CB C 19.160 0.026 1 471 51 51 ALA N N 119.695 0.025 1 472 52 52 THR H H 7.563 0.006 1 473 52 52 THR HA H 4.060 0.003 1 474 52 52 THR HB H 4.265 0.010 1 475 52 52 THR HG2 H 1.279 0.007 . 476 52 52 THR CA C 65.423 0.074 1 477 52 52 THR CB C 69.350 0.014 1 478 52 52 THR CG2 C 21.510 0.068 1 479 52 52 THR N N 110.660 0.035 1 480 53 53 GLU H H 8.578 0.005 1 481 53 53 GLU HA H 4.097 0.007 1 482 53 53 GLU HB2 H 2.100 0.009 2 483 53 53 GLU HB3 H 1.996 0.005 2 484 53 53 GLU HG2 H 2.274 0.005 2 485 53 53 GLU HG3 H 2.492 0.008 2 486 53 53 GLU CA C 59.040 0.109 1 487 53 53 GLU CB C 30.696 0.003 1 488 53 53 GLU CG C 36.682 0.029 1 489 53 53 GLU N N 121.274 0.039 1 490 54 54 ARG H H 8.328 0.002 1 491 54 54 ARG HA H 4.943 0.007 1 492 54 54 ARG HB2 H 1.804 0.008 2 493 54 54 ARG HB3 H 2.185 0.007 2 494 54 54 ARG HD2 H 3.197 0.007 2 495 54 54 ARG HD3 H 3.127 0.010 2 496 54 54 ARG HG2 H 1.478 0.007 2 497 54 54 ARG HG3 H 1.621 0.004 2 498 54 54 ARG CA C 52.424 0.000 1 499 54 54 ARG CB C 27.725 0.043 1 500 54 54 ARG CD C 42.008 0.011 1 501 54 54 ARG CG C 26.283 0.049 1 502 54 54 ARG N N 114.925 0.019 1 503 55 55 ALA H H 6.758 0.003 1 504 55 55 ALA HA H 4.366 0.006 1 505 55 55 ALA HB H 1.610 0.011 . 506 55 55 ALA CA C 55.476 0.000 1 507 55 55 ALA CB C 19.174 0.003 1 508 55 55 ALA N N 122.065 0.036 1 509 56 56 THR H H 8.201 0.002 1 510 56 56 THR HA H 4.165 0.000 1 511 56 56 THR HB H 4.014 0.002 1 512 56 56 THR HG2 H 1.225 0.003 . 513 56 56 THR CB C 69.088 0.000 1 514 56 56 THR CG2 C 22.027 0.018 1 515 56 56 THR N N 107.259 0.023 1 516 57 57 ASP H H 7.772 0.002 1 517 57 57 ASP HA H 4.746 0.008 1 518 57 57 ASP HB2 H 2.459 0.004 2 519 57 57 ASP HB3 H 2.573 0.005 2 520 57 57 ASP CA C 55.276 0.000 1 521 57 57 ASP CB C 44.260 0.000 1 522 57 57 ASP N N 118.403 0.103 1 523 58 58 LEU H H 7.960 0.003 1 524 58 58 LEU HA H 4.764 0.013 1 525 58 58 LEU HB2 H 1.621 0.006 2 526 58 58 LEU HB3 H 1.269 0.005 2 527 58 58 LEU HD1 H 0.654 0.011 . 528 58 58 LEU HG H 1.417 0.007 1 529 58 58 LEU CA C 54.675 0.076 1 530 58 58 LEU CB C 45.758 0.001 1 531 58 58 LEU CG C 26.361 0.000 1 532 58 58 LEU N N 117.425 0.053 1 533 59 59 THR H H 8.510 0.002 1 534 59 59 THR HA H 4.396 0.008 1 535 59 59 THR HB H 3.906 0.007 1 536 59 59 THR HG2 H 1.188 0.012 . 537 59 59 THR CA C 61.446 0.215 1 538 59 59 THR CB C 70.758 0.000 1 539 59 59 THR CG2 C 22.454 0.000 1 540 59 59 THR N N 122.451 0.031 1 541 60 60 VAL H H 9.452 0.008 1 542 60 60 VAL HA H 4.925 0.011 1 543 60 60 VAL HB H 1.827 0.004 1 544 60 60 VAL HG1 H 0.824 0.008 . 545 60 60 VAL HG2 H 0.797 0.009 . 546 60 60 VAL CA C 61.309 0.004 1 547 60 60 VAL CB C 33.159 0.003 1 548 60 60 VAL CG1 C 22.000 0.000 2 549 60 60 VAL CG2 C 20.865 0.050 2 550 60 60 VAL N N 128.019 0.125 1 551 61 61 ALA H H 9.321 0.006 1 552 61 61 ALA HA H 5.487 0.006 1 553 61 61 ALA HB H 0.974 0.007 . 554 61 61 ALA CA C 48.742 0.038 1 555 61 61 ALA CB C 24.366 0.022 1 556 61 61 ALA N N 129.933 0.022 1 557 62 62 LYS H H 8.960 0.007 1 558 62 62 LYS HA H 4.970 0.008 1 559 62 62 LYS HB2 H 1.733 0.003 2 560 62 62 LYS HB3 H 1.733 0.003 2 561 62 62 LYS HD2 H 1.326 0.006 2 562 62 62 LYS HD3 H 1.326 0.006 2 563 62 62 LYS HG2 H 1.162 0.011 2 564 62 62 LYS HG3 H 1.162 0.011 2 565 62 62 LYS CA C 55.192 0.043 1 566 62 62 LYS CB C 34.618 0.049 1 567 62 62 LYS CD C 28.643 0.011 1 568 62 62 LYS CG C 24.481 0.160 1 569 62 62 LYS N N 119.181 0.029 1 570 63 63 LEU H H 9.000 0.004 1 571 63 63 LEU HA H 4.716 0.010 1 572 63 63 LEU HB2 H 1.251 0.013 2 573 63 63 LEU HB3 H 0.783 0.008 2 574 63 63 LEU HD1 H 0.718 0.010 . 575 63 63 LEU HD2 H 0.850 0.013 . 576 63 63 LEU HG H 1.310 0.012 1 577 63 63 LEU CA C 53.557 0.018 1 578 63 63 LEU CB C 44.364 0.000 1 579 63 63 LEU CD2 C 25.451 0.055 2 580 63 63 LEU CG C 28.071 0.006 1 581 63 63 LEU N N 126.402 0.087 1 582 64 64 ASP H H 8.532 0.006 1 583 64 64 ASP HA H 3.861 0.011 1 584 64 64 ASP HB2 H 2.357 0.012 2 585 64 64 ASP HB3 H 2.487 0.007 2 586 64 64 ASP CA C 52.420 0.026 1 587 64 64 ASP CB C 40.566 0.041 1 588 64 64 ASP N N 126.637 0.058 1 589 65 65 VAL H H 9.014 0.004 1 590 65 65 VAL HA H 3.816 0.008 1 591 65 65 VAL HB H 2.227 0.009 1 592 65 65 VAL HG1 H 0.932 0.010 . 593 65 65 VAL HG2 H 1.204 0.008 . 594 65 65 VAL CA C 64.463 0.030 1 595 65 65 VAL CB C 31.372 0.000 1 596 65 65 VAL CG1 C 18.710 0.024 2 597 65 65 VAL CG2 C 23.428 0.000 2 598 65 65 VAL N N 123.712 0.066 1 599 66 66 ASP H H 8.045 0.002 1 600 66 66 ASP HA H 4.553 0.009 1 601 66 66 ASP HB2 H 2.702 0.005 2 602 66 66 ASP HB3 H 2.904 0.011 2 603 66 66 ASP CA C 57.094 0.150 1 604 66 66 ASP CB C 40.647 0.111 1 605 66 66 ASP N N 119.681 0.036 1 606 67 67 THR H H 6.870 0.002 1 607 67 67 THR HA H 4.403 0.012 1 608 67 67 THR HB H 4.315 0.007 1 609 67 67 THR HG2 H 1.224 0.005 . 610 67 67 THR CA C 61.223 0.208 1 611 67 67 THR CB C 69.637 0.009 1 612 67 67 THR CG2 C 22.766 0.029 1 613 67 67 THR N N 106.834 0.058 1 614 68 68 ASN H H 7.113 0.004 1 615 68 68 ASN HB2 H 2.227 0.006 2 616 68 68 ASN CB C 40.448 0.077 1 617 68 68 ASN N N 119.223 0.106 1 618 69 69 PRO HA H 4.440 0.008 1 619 69 69 PRO HB2 H 1.958 0.005 2 620 69 69 PRO HB3 H 2.370 0.002 2 621 69 69 PRO HD2 H 3.764 0.006 2 622 69 69 PRO HD3 H 3.237 0.004 2 623 69 69 PRO HG2 H 2.065 0.004 2 624 69 69 PRO HG3 H 2.065 0.004 2 625 69 69 PRO CA C 64.195 0.000 1 626 69 69 PRO CB C 32.587 0.018 1 627 69 69 PRO CD C 50.379 0.033 1 628 69 69 PRO CG C 27.275 0.018 1 629 70 70 GLU H H 9.240 0.003 1 630 70 70 GLU HA H 4.019 0.007 1 631 70 70 GLU HB2 H 1.885 0.005 2 632 70 70 GLU HB3 H 1.885 0.005 2 633 70 70 GLU HG2 H 2.187 0.002 2 634 70 70 GLU HG3 H 2.321 0.009 2 635 70 70 GLU CA C 59.716 0.127 1 636 70 70 GLU CB C 28.650 0.000 1 637 70 70 GLU CG C 36.101 0.000 1 638 70 70 GLU N N 121.728 0.023 1 639 71 71 THR H H 9.444 0.004 1 640 71 71 THR HA H 3.774 0.009 1 641 71 71 THR HB H 3.717 0.004 1 642 71 71 THR HG2 H 0.432 0.006 . 643 71 71 THR CA C 67.925 0.040 1 644 71 71 THR CB C 67.953 0.030 1 645 71 71 THR CG2 C 20.512 0.024 1 646 71 71 THR N N 119.177 0.012 1 647 72 72 ALA H H 6.925 0.004 1 648 72 72 ALA HA H 3.932 0.019 1 649 72 72 ALA HB H 1.511 0.008 . 650 72 72 ALA CA C 55.707 0.021 1 651 72 72 ALA CB C 17.895 0.006 1 652 72 72 ALA N N 120.366 0.015 1 653 73 73 ARG H H 7.849 0.010 1 654 73 73 ARG HA H 4.105 0.006 1 655 73 73 ARG HB2 H 1.917 0.004 2 656 73 73 ARG HB3 H 1.917 0.004 2 657 73 73 ARG HD2 H 3.210 0.004 2 658 73 73 ARG HD3 H 3.210 0.004 2 659 73 73 ARG HG2 H 1.728 0.006 2 660 73 73 ARG HG3 H 1.555 0.005 2 661 73 73 ARG CA C 59.163 0.080 1 662 73 73 ARG CB C 30.012 0.000 1 663 73 73 ARG CD C 43.370 0.078 1 664 73 73 ARG CG C 27.412 0.003 1 665 73 73 ARG N N 117.280 0.016 1 666 74 74 ASN H H 8.618 0.004 1 667 74 74 ASN HA H 4.216 0.003 1 668 74 74 ASN HB2 H 2.208 0.010 2 669 74 74 ASN HB3 H 2.656 0.008 2 670 74 74 ASN CA C 55.601 0.001 1 671 74 74 ASN CB C 38.168 0.133 1 672 74 74 ASN N N 120.076 0.045 1 673 75 75 PHE H H 7.218 0.003 1 674 75 75 PHE HA H 4.650 0.001 1 675 75 75 PHE HB2 H 2.273 0.007 2 676 75 75 PHE HB3 H 3.319 0.002 2 677 75 75 PHE HD1 H 7.501 0.012 3 678 75 75 PHE HD2 H 7.501 0.012 3 679 75 75 PHE HE1 H 7.448 0.011 3 680 75 75 PHE HE2 H 7.448 0.011 3 681 75 75 PHE HZ H 7.628 0.007 1 682 75 75 PHE CA C 58.431 0.000 1 683 75 75 PHE CB C 38.105 0.000 1 684 75 75 PHE CD1 C 131.856 0.050 3 685 75 75 PHE CE1 C 131.891 0.050 3 686 75 75 PHE CZ C 129.886 0.022 1 687 75 75 PHE N N 113.044 0.031 1 688 76 76 GLN H H 7.819 0.002 1 689 76 76 GLN HA H 3.854 0.004 1 690 76 76 GLN HB2 H 2.076 0.006 2 691 76 76 GLN HB3 H 2.196 0.003 2 692 76 76 GLN HG2 H 2.195 0.004 2 693 76 76 GLN HG3 H 2.310 0.002 2 694 76 76 GLN CA C 56.756 0.000 1 695 76 76 GLN CB C 25.873 0.001 1 696 76 76 GLN CG C 34.265 0.000 1 697 76 76 GLN N N 116.553 0.066 1 698 77 77 VAL H H 8.390 0.012 1 699 77 77 VAL HA H 3.830 0.000 1 700 77 77 VAL HB H 1.703 0.013 1 701 77 77 VAL HG2 H -0.046 0.009 . 702 77 77 VAL N N 120.482 0.064 1 703 78 78 VAL H H 8.033 0.011 1 704 78 78 VAL HA H 4.391 0.009 1 705 78 78 VAL HB H 2.228 0.004 1 706 78 78 VAL HG1 H 0.815 0.011 . 707 78 78 VAL HG2 H 0.815 0.011 . 708 78 78 VAL CA C 61.669 0.174 1 709 78 78 VAL CB C 33.349 0.036 1 710 78 78 VAL CG1 C 18.675 0.066 2 711 78 78 VAL N N 121.955 0.042 1 712 79 79 SER H H 7.879 0.008 1 713 79 79 SER HA H 4.706 0.009 1 714 79 79 SER HB2 H 3.698 0.006 2 715 79 79 SER HB3 H 3.698 0.006 2 716 79 79 SER CA C 56.994 0.126 1 717 79 79 SER CB C 64.785 0.013 1 718 79 79 SER N N 117.284 0.044 1 719 80 80 ILE H H 8.468 0.006 1 720 80 80 ILE HA H 4.702 0.003 1 721 80 80 ILE HB H 1.883 0.003 1 722 80 80 ILE HD1 H 0.451 0.008 . 723 80 80 ILE HG2 H 0.796 0.007 . 724 80 80 ILE CA C 56.994 0.129 1 725 80 80 ILE CB C 40.133 0.049 1 726 80 80 ILE CD1 C 14.042 0.000 1 727 80 80 ILE CG2 C 18.610 0.000 1 728 80 80 ILE N N 120.767 0.036 1 729 81 81 PRO HA H 5.113 0.007 . 730 81 81 PRO HB2 H 1.989 0.011 . 731 81 81 PRO HB3 H 2.791 0.003 . 732 81 81 PRO HD2 H 3.615 0.013 . 733 81 81 PRO HD3 H 3.615 0.013 . 734 81 81 PRO HG2 H 1.513 0.014 . 735 81 81 PRO HG3 H 1.783 0.010 . 736 81 81 PRO CA C 63.334 0.003 . 737 81 81 PRO CB C 35.033 0.041 . 738 81 81 PRO CG C 24.909 0.065 . 739 82 82 THR HA H 5.022 0.010 1 740 82 82 THR HB H 3.918 0.005 1 741 82 82 THR HG2 H 1.087 0.012 . 742 82 82 THR CA C 63.911 0.017 1 743 82 82 THR CB C 73.148 0.075 1 744 82 82 THR CG2 C 21.417 0.107 1 745 83 83 LEU H H 9.680 0.005 1 746 83 83 LEU HA H 6.089 0.002 1 747 83 83 LEU HB2 H 1.351 0.007 2 748 83 83 LEU HB3 H 1.823 0.006 2 749 83 83 LEU HG H 0.881 0.004 1 750 83 83 LEU CA C 53.091 0.000 1 751 83 83 LEU CB C 42.011 0.000 1 752 83 83 LEU CG C 26.431 0.024 1 753 83 83 LEU N N 127.551 0.082 1 754 84 84 ILE H H 9.136 0.005 1 755 84 84 ILE HA H 5.039 0.008 1 756 84 84 ILE HB H 1.760 0.022 1 757 84 84 ILE HD1 H 0.148 0.005 . 758 84 84 ILE HG12 H 0.800 0.013 . 759 84 84 ILE HG13 H 0.800 0.013 . 760 84 84 ILE HG2 H 0.637 0.012 . 761 84 84 ILE CA C 60.201 0.010 1 762 84 84 ILE CB C 41.735 0.000 1 763 84 84 ILE CD1 C 17.709 0.041 1 764 84 84 ILE CG1 C 28.237 0.000 1 765 84 84 ILE CG2 C 13.350 0.056 1 766 84 84 ILE N N 120.368 0.048 1 767 85 85 LEU H H 8.719 0.008 1 768 85 85 LEU HA H 5.183 0.008 1 769 85 85 LEU HB2 H 1.871 0.011 2 770 85 85 LEU HB3 H 1.052 0.004 2 771 85 85 LEU HD1 H 0.786 0.011 . 772 85 85 LEU HG H 1.423 0.007 1 773 85 85 LEU CA C 52.736 0.001 1 774 85 85 LEU CB C 44.058 0.000 1 775 85 85 LEU CD1 C 23.718 0.064 2 776 85 85 LEU CG C 27.658 0.000 1 777 85 85 LEU N N 129.362 0.051 1 778 86 86 PHE H H 9.859 0.006 1 779 86 86 PHE HA H 5.187 0.004 1 780 86 86 PHE HB2 H 2.792 0.013 2 781 86 86 PHE HB3 H 2.734 0.011 2 782 86 86 PHE HD1 H 6.825 0.008 3 783 86 86 PHE HD2 H 6.825 0.008 3 784 86 86 PHE HE1 H 6.945 0.014 3 785 86 86 PHE HE2 H 6.945 0.014 3 786 86 86 PHE HZ H 5.790 0.005 1 787 86 86 PHE CA C 57.087 0.042 1 788 86 86 PHE CB C 41.684 0.063 1 789 86 86 PHE CD1 C 132.073 0.098 3 790 86 86 PHE CE1 C 130.815 0.155 3 791 86 86 PHE CZ C 128.598 0.110 1 792 86 86 PHE N N 128.109 0.081 1 793 87 87 LYS H H 8.736 0.003 1 794 87 87 LYS HA H 4.618 0.006 1 795 87 87 LYS HB2 H 1.460 0.006 2 796 87 87 LYS HB3 H 1.784 0.010 2 797 87 87 LYS HD2 H 1.675 0.006 2 798 87 87 LYS HD3 H 1.675 0.006 2 799 87 87 LYS HE2 H 3.049 0.005 2 800 87 87 LYS HE3 H 3.049 0.005 2 801 87 87 LYS HG2 H 1.377 0.005 2 802 87 87 LYS HG3 H 1.377 0.005 2 803 87 87 LYS CA C 56.019 0.000 1 804 87 87 LYS CB C 36.456 0.000 1 805 87 87 LYS CD C 29.668 0.000 1 806 87 87 LYS CE C 42.172 0.080 1 807 87 87 LYS CG C 25.193 0.107 1 808 87 87 LYS N N 119.947 0.075 1 809 88 88 ASP H H 9.444 0.007 1 810 88 88 ASP HA H 4.534 0.001 1 811 88 88 ASP HB2 H 2.750 0.003 2 812 88 88 ASP HB3 H 2.981 0.003 2 813 88 88 ASP CA C 55.688 0.143 1 814 88 88 ASP CB C 39.709 0.024 1 815 88 88 ASP N N 127.788 0.081 1 816 89 89 GLY H H 9.156 0.004 1 817 89 89 GLY HA2 H 4.367 0.008 2 818 89 89 GLY HA3 H 3.855 0.005 2 819 89 89 GLY CA C 46.187 0.029 1 820 89 89 GLY N N 103.729 0.023 1 821 90 90 GLN H H 7.861 0.002 1 822 90 90 GLN HA H 5.197 0.006 1 823 90 90 GLN HB2 H 1.929 0.008 2 824 90 90 GLN HB3 H 2.157 0.008 2 825 90 90 GLN HG2 H 2.435 0.008 2 826 90 90 GLN HG3 H 2.435 0.008 2 827 90 90 GLN CA C 52.038 0.050 1 828 90 90 GLN CB C 30.836 0.064 1 829 90 90 GLN CG C 32.783 0.018 1 830 90 90 GLN N N 117.288 0.013 1 831 91 91 PRO HA H 3.878 0.012 1 832 91 91 PRO HB2 H 1.259 0.006 2 833 91 91 PRO HB3 H 1.697 0.012 2 834 91 91 PRO HD2 H 3.983 0.008 2 835 91 91 PRO HD3 H 3.983 0.008 2 836 91 91 PRO HG2 H 2.450 0.007 2 837 91 91 PRO HG3 H 2.148 0.008 2 838 91 91 PRO CA C 61.840 0.055 1 839 91 91 PRO CB C 30.886 0.040 1 840 91 91 PRO CD C 50.447 0.017 1 841 91 91 PRO CG C 27.680 0.042 1 842 92 92 VAL H H 8.982 0.004 1 843 92 92 VAL HA H 4.394 0.004 1 844 92 92 VAL HB H 2.224 0.004 1 845 92 92 VAL HG1 H 0.991 0.005 . 846 92 92 VAL HG2 H 0.836 0.010 . 847 92 92 VAL CA C 62.061 0.103 1 848 92 92 VAL CB C 33.332 0.036 1 849 92 92 VAL CG1 C 21.979 0.000 2 850 92 92 VAL CG2 C 20.481 0.035 2 851 92 92 VAL N N 119.911 0.054 1 852 93 93 LYS H H 7.194 0.002 1 853 93 93 LYS HA H 4.538 0.006 1 854 93 93 LYS HB2 H 1.558 0.004 2 855 93 93 LYS HB3 H 1.810 0.007 2 856 93 93 LYS HE2 H 3.065 0.012 2 857 93 93 LYS HE3 H 3.065 0.012 2 858 93 93 LYS HG2 H 1.356 0.011 2 859 93 93 LYS HG3 H 1.356 0.011 2 860 93 93 LYS CA C 55.782 0.141 1 861 93 93 LYS CB C 36.090 0.098 1 862 93 93 LYS CE C 42.059 0.113 1 863 93 93 LYS CG C 25.019 0.000 1 864 93 93 LYS N N 118.773 0.011 1 865 94 94 ARG H H 8.828 0.006 1 866 94 94 ARG HA H 5.076 0.005 1 867 94 94 ARG HB2 H 1.653 0.006 2 868 94 94 ARG HB3 H 1.690 0.005 2 869 94 94 ARG HD2 H 3.200 0.005 2 870 94 94 ARG HD3 H 3.200 0.005 2 871 94 94 ARG HG2 H 1.303 0.009 2 872 94 94 ARG HG3 H 1.379 0.014 2 873 94 94 ARG CA C 54.972 0.009 1 874 94 94 ARG CB C 33.173 0.002 1 875 94 94 ARG CD C 43.369 0.067 1 876 94 94 ARG CG C 28.070 0.002 1 877 94 94 ARG N N 126.303 0.048 1 878 95 95 ILE H H 9.593 0.001 1 879 95 95 ILE HA H 4.347 0.008 1 880 95 95 ILE HB H 1.826 0.005 1 881 95 95 ILE HD1 H 0.681 0.012 . 882 95 95 ILE HG12 H 1.053 0.009 . 883 95 95 ILE HG13 H 1.053 0.009 . 884 95 95 ILE HG2 H 0.839 0.010 . 885 95 95 ILE CA C 60.780 0.007 1 886 95 95 ILE CB C 40.922 0.000 1 887 95 95 ILE CD1 C 14.432 0.133 1 888 95 95 ILE CG1 C 27.475 0.000 1 889 95 95 ILE CG2 C 17.847 0.000 1 890 95 95 ILE N N 127.824 0.028 1 891 96 96 VAL H H 8.898 0.002 1 892 96 96 VAL HA H 4.533 0.004 1 893 96 96 VAL HB H 2.013 0.005 1 894 96 96 VAL HG1 H 0.949 0.014 . 895 96 96 VAL HG2 H 0.932 0.007 . 896 96 96 VAL CA C 62.070 0.068 1 897 96 96 VAL CB C 33.415 0.003 1 898 96 96 VAL CG1 C 20.586 0.000 2 899 96 96 VAL CG2 C 21.321 0.000 2 900 96 96 VAL N N 127.788 0.013 1 901 97 97 GLY H H 8.013 0.003 1 902 97 97 GLY HA2 H 3.589 0.004 2 903 97 97 GLY HA3 H 4.394 0.013 2 904 97 97 GLY CA C 43.717 0.038 1 905 97 97 GLY N N 113.977 0.022 1 906 98 98 ALA H H 8.359 0.003 1 907 98 98 ALA HA H 4.065 0.006 1 908 98 98 ALA HB H 1.299 0.010 . 909 98 98 ALA CA C 52.512 0.023 1 910 98 98 ALA CB C 19.273 0.004 1 911 98 98 ALA N N 120.317 0.032 1 912 99 99 LYS H H 7.285 0.003 1 913 99 99 LYS HA H 4.546 0.008 1 914 99 99 LYS HB2 H 1.516 0.006 2 915 99 99 LYS HB3 H 1.823 0.007 2 916 99 99 LYS HD2 H 1.431 0.001 2 917 99 99 LYS HD3 H 1.590 0.002 2 918 99 99 LYS HE2 H 2.788 0.003 2 919 99 99 LYS HE3 H 2.867 0.001 2 920 99 99 LYS HG2 H 1.261 0.002 2 921 99 99 LYS HG3 H 1.358 0.000 2 922 99 99 LYS CA C 54.282 0.035 1 923 99 99 LYS CB C 36.401 0.014 1 924 99 99 LYS CD C 28.825 0.049 1 925 99 99 LYS CE C 42.328 0.000 1 926 99 99 LYS CG C 24.548 0.000 1 927 99 99 LYS N N 120.852 0.017 1 928 100 100 GLY H H 8.231 0.003 1 929 100 100 GLY HA2 H 3.863 0.004 2 930 100 100 GLY HA3 H 4.171 0.010 2 931 100 100 GLY CA C 43.980 0.027 1 932 100 100 GLY N N 105.881 0.021 1 933 101 101 LYS H H 8.658 0.003 1 934 101 101 LYS HA H 3.549 0.010 1 935 101 101 LYS HB2 H 1.820 0.007 2 936 101 101 LYS HB3 H 1.906 0.005 2 937 101 101 LYS HD2 H 1.678 0.005 2 938 101 101 LYS HD3 H 1.761 0.007 2 939 101 101 LYS HE2 H 2.685 0.005 2 940 101 101 LYS HE3 H 2.893 0.008 2 941 101 101 LYS HG2 H 1.343 0.012 2 942 101 101 LYS HG3 H 1.148 0.009 2 943 101 101 LYS CA C 61.261 0.060 1 944 101 101 LYS CB C 33.361 0.079 1 945 101 101 LYS CD C 30.102 0.035 1 946 101 101 LYS CE C 41.807 0.039 1 947 101 101 LYS CG C 25.219 0.119 1 948 101 101 LYS N N 119.193 0.069 1 949 102 102 ALA H H 8.484 0.002 1 950 102 102 ALA HA H 4.012 0.005 1 951 102 102 ALA HB H 1.411 0.010 . 952 102 102 ALA CA C 55.381 0.010 1 953 102 102 ALA CB C 17.648 0.037 1 954 102 102 ALA N N 118.726 0.045 1 955 103 103 ALA H H 8.022 0.007 1 956 103 103 ALA HA H 4.050 0.012 1 957 103 103 ALA HB H 1.442 0.006 . 958 103 103 ALA CA C 54.750 0.047 1 959 103 103 ALA CB C 18.703 0.083 1 960 103 103 ALA N N 120.668 0.024 1 961 104 104 LEU H H 8.426 0.007 1 962 104 104 LEU HA H 3.868 0.008 1 963 104 104 LEU HB2 H 1.422 0.004 2 964 104 104 LEU HB3 H 1.613 0.006 2 965 104 104 LEU HD1 H 0.692 0.014 . 966 104 104 LEU HD2 H 0.700 0.014 . 967 104 104 LEU HG H 1.498 0.001 1 968 104 104 LEU CA C 58.304 0.004 1 969 104 104 LEU CB C 41.804 0.000 1 970 104 104 LEU CD1 C 24.901 0.000 2 971 104 104 LEU N N 119.833 0.023 1 972 105 105 LEU H H 8.421 0.001 1 973 105 105 LEU HA H 3.836 0.010 1 974 105 105 LEU HB2 H 1.891 0.003 2 975 105 105 LEU HB3 H 1.390 0.010 2 976 105 105 LEU HD1 H 0.782 0.008 . 977 105 105 LEU HD2 H 0.862 0.005 . 978 105 105 LEU CA C 58.225 0.000 1 979 105 105 LEU CB C 40.868 0.047 1 980 105 105 LEU CD1 C 22.510 0.000 2 981 105 105 LEU N N 117.284 0.040 1 982 106 106 ARG H H 7.899 0.004 1 983 106 106 ARG HA H 4.021 0.010 1 984 106 106 ARG HB2 H 1.955 0.004 2 985 106 106 ARG HB3 H 1.955 0.004 2 986 106 106 ARG HD2 H 3.211 0.003 2 987 106 106 ARG HD3 H 3.211 0.003 2 988 106 106 ARG HG2 H 1.724 0.021 2 989 106 106 ARG HG3 H 1.600 0.010 2 990 106 106 ARG CA C 59.670 0.126 1 991 106 106 ARG CB C 29.892 0.000 1 992 106 106 ARG CD C 43.311 0.052 1 993 106 106 ARG CG C 27.418 0.000 1 994 106 106 ARG N N 119.038 0.106 1 995 107 107 GLU H H 7.899 0.002 1 996 107 107 GLU HA H 4.126 0.007 1 997 107 107 GLU HB2 H 2.131 0.007 2 998 107 107 GLU HB3 H 2.044 0.004 2 999 107 107 GLU HG2 H 2.357 0.008 2 1000 107 107 GLU HG3 H 2.278 0.007 2 1001 107 107 GLU CA C 58.984 0.081 1 1002 107 107 GLU CB C 29.632 0.044 1 1003 107 107 GLU CG C 36.165 0.001 1 1004 107 107 GLU N N 119.217 0.109 1 1005 108 108 LEU H H 7.817 0.007 1 1006 108 108 LEU HA H 4.163 0.013 1 1007 108 108 LEU HB2 H 1.767 0.008 2 1008 108 108 LEU HB3 H 1.360 0.008 2 1009 108 108 LEU HD1 H 0.696 0.013 . 1010 108 108 LEU HD2 H 0.676 0.006 . 1011 108 108 LEU HG H 1.909 0.003 1 1012 108 108 LEU CA C 55.545 0.008 1 1013 108 108 LEU CB C 42.632 0.013 1 1014 108 108 LEU CD1 C 23.073 0.103 2 1015 108 108 LEU CD2 C 25.575 0.000 2 1016 108 108 LEU N N 114.984 0.017 1 1017 109 109 SER H H 7.765 0.003 1 1018 109 109 SER HA H 4.194 0.009 1 1019 109 109 SER HB2 H 3.982 0.007 2 1020 109 109 SER HB3 H 3.982 0.007 2 1021 109 109 SER CA C 61.568 0.039 1 1022 109 109 SER CB C 63.353 0.012 1 1023 109 109 SER N N 115.085 0.039 1 1024 110 110 ASP H H 8.001 0.003 1 1025 110 110 ASP HA H 4.519 0.004 1 1026 110 110 ASP HB2 H 2.703 0.004 2 1027 110 110 ASP HB3 H 2.703 0.004 2 1028 110 110 ASP CB C 40.503 0.007 1 1029 110 110 ASP N N 118.446 0.026 1 1030 111 111 VAL H H 7.495 0.002 1 1031 111 111 VAL HA H 4.385 0.013 1 1032 111 111 VAL HB H 2.086 0.007 1 1033 111 111 VAL HG1 H 0.924 0.006 . 1034 111 111 VAL HG2 H 0.891 0.011 . 1035 111 111 VAL CA C 61.785 0.000 1 1036 111 111 VAL CB C 33.707 0.000 1 1037 111 111 VAL CG1 C 22.080 0.259 2 1038 111 111 VAL CG2 C 20.782 0.038 2 1039 111 111 VAL N N 112.189 0.000 1 1040 112 112 VAL H H 7.805 0.003 1 1041 112 112 VAL HA H 4.508 0.009 1 1042 112 112 VAL HB H 2.101 0.012 1 1043 112 112 VAL HG1 H 0.922 0.006 . 1044 112 112 VAL HG2 H 0.926 0.007 . 1045 112 112 VAL CA C 59.401 0.000 1 1046 112 112 VAL CB C 32.124 0.000 1 1047 112 112 VAL CG1 C 21.997 0.169 2 1048 112 112 VAL CG2 C 22.340 0.102 2 1049 112 112 VAL N N 121.477 0.024 1 1050 113 113 PRO HA H 4.495 0.004 1 1051 113 113 PRO HB2 H 1.883 0.003 2 1052 113 113 PRO HB3 H 2.332 0.000 2 1053 113 113 PRO HG2 H 1.975 0.006 2 1054 113 113 PRO HG3 H 1.975 0.006 2 1055 113 113 PRO CA C 64.085 0.002 1 1056 113 113 PRO CB C 32.253 0.000 1 1057 113 113 PRO CG C 27.309 0.033 1 1058 114 114 ASN H H 8.681 0.002 1 1059 114 114 ASN HA H 4.539 0.005 1 1060 114 114 ASN HB2 H 2.747 0.007 2 1061 114 114 ASN HB3 H 2.853 0.008 2 1062 114 114 ASN CA C 54.248 0.042 1 1063 114 114 ASN CB C 37.824 0.000 1 1064 114 114 ASN N N 115.757 0.078 1 1065 115 115 LEU H H 8.238 0.005 1 1066 115 115 LEU N N 120.166 0.011 1 stop_ save_