data_17268 ####################### # 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 17268 _BMRB_flat_file_name bmr17268.str _Entry_type original _Submission_date 2010-10-28 _Accession_date 2010-10-28 _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 Daniel S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 593 "13C chemical shifts" 302 "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 17242 'Thioredoxin C, reduced 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' $Thioredoxin_C 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_Thioredoxin_C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 12557.545 _Mol_thiol_state 'all disulfide bound' _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 17242 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 $Thioredoxin_C 'Mycobacterium tuberculosis' 1773 bacteria . 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 $Thioredoxin_C 'recombinant technology' . Escherichia coli . pET-23b 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 'potassium phosphate' 50 mM 'natural abundance' $Thioredoxin_C 1.2 mM '[U-13C; U-15N]' H20 90 % 'natural abundance' D20 10 % '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_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 refinement stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task '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_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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 $Sample_1 save_ save_3D_C(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $Sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $Sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $Sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $Sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $Sample_1 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' .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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 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_ _Experiment_label '2D 1H-15N HSQC' '3D C(CO)NH' '3D HNCA' '3D HN(CO)CA' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $Sample_1 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 4 4 SER HA H 4.426 0.011 1 2 4 4 SER HB2 H 3.895 0.007 2 3 4 4 SER HB3 H 4.051 0.001 2 4 4 4 SER CA C 58.632 0.024 1 5 4 4 SER CB C 63.835 0.000 1 6 5 5 GLU H H 8.422 0.001 1 7 5 5 GLU HA H 4.292 0.010 1 8 5 5 GLU HB2 H 1.965 0.017 2 9 5 5 GLU HB3 H 2.059 0.013 2 10 5 5 GLU HG2 H 2.262 0.013 2 11 5 5 GLU HG3 H 2.262 0.013 2 12 5 5 GLU CA C 56.746 0.133 1 13 5 5 GLU CB C 29.831 0.078 1 14 5 5 GLU N N 122.557 0.023 1 15 6 6 LYS H H 8.281 0.011 1 16 6 6 LYS HA H 4.363 0.009 1 17 6 6 LYS HB2 H 1.774 0.016 2 18 6 6 LYS HB3 H 1.774 0.016 2 19 6 6 LYS HD2 H 1.436 0.019 2 20 6 6 LYS HD3 H 1.436 0.019 2 21 6 6 LYS HE2 H 3.014 0.000 2 22 6 6 LYS HE3 H 3.014 0.000 2 23 6 6 LYS HG2 H 1.693 0.009 2 24 6 6 LYS HG3 H 1.693 0.009 2 25 6 6 LYS CA C 55.908 0.020 1 26 6 6 LYS CB C 33.108 0.069 1 27 6 6 LYS CD C 29.123 0.041 1 28 6 6 LYS CG C 24.680 0.058 1 29 6 6 LYS N N 122.538 0.041 1 30 7 7 SER H H 8.297 0.010 1 31 7 7 SER HA H 4.573 0.004 1 32 7 7 SER HB2 H 3.667 0.006 2 33 7 7 SER HB3 H 3.913 0.007 2 34 7 7 SER CA C 57.189 0.020 1 35 7 7 SER CB C 64.218 0.026 1 36 7 7 SER N N 117.092 0.009 1 37 8 8 ALA H H 9.702 0.004 1 38 8 8 ALA HA H 4.484 0.003 1 39 8 8 ALA HB H 1.401 0.005 1 40 8 8 ALA CA C 52.502 0.027 1 41 8 8 ALA CB C 20.153 0.000 1 42 8 8 ALA N N 129.282 0.008 1 43 9 9 THR H H 8.371 0.005 1 44 9 9 THR HA H 4.549 0.013 1 45 9 9 THR HB H 3.867 0.009 1 46 9 9 THR HG2 H 0.886 0.013 1 47 9 9 THR CA C 60.858 0.032 1 48 9 9 THR CB C 70.517 0.000 1 49 9 9 THR CG2 C 20.936 0.061 1 50 9 9 THR N N 111.143 0.004 1 51 10 10 ILE H H 8.719 0.022 1 52 10 10 ILE HA H 4.670 0.017 1 53 10 10 ILE HB H 1.825 0.007 1 54 10 10 ILE HD1 H 0.674 0.008 1 55 10 10 ILE HG12 H 1.324 0.013 2 56 10 10 ILE HG13 H 1.324 0.013 2 57 10 10 ILE HG2 H 0.869 0.010 1 58 10 10 ILE CA C 59.414 0.034 1 59 10 10 ILE CB C 40.112 0.058 1 60 10 10 ILE CD1 C 13.310 0.099 1 61 10 10 ILE CG1 C 26.472 0.039 1 62 10 10 ILE CG2 C 17.521 0.057 1 63 10 10 ILE N N 116.120 0.118 1 64 11 11 LYS H H 8.677 0.010 1 65 11 11 LYS HA H 4.749 0.017 1 66 11 11 LYS HB2 H 1.815 0.020 2 67 11 11 LYS HB3 H 1.815 0.020 2 68 11 11 LYS HD2 H 1.711 0.007 2 69 11 11 LYS HD3 H 1.711 0.007 2 70 11 11 LYS HE2 H 3.050 0.019 2 71 11 11 LYS HE3 H 3.050 0.019 2 72 11 11 LYS HG2 H 1.246 0.014 2 73 11 11 LYS HG3 H 1.246 0.014 2 74 11 11 LYS CB C 33.225 0.076 1 75 11 11 LYS CD C 30.090 0.186 1 76 11 11 LYS CG C 25.337 0.043 1 77 11 11 LYS N N 126.036 0.011 1 78 12 12 VAL H H 8.586 0.008 1 79 12 12 VAL HA H 4.721 0.006 1 80 12 12 VAL HB H 1.982 0.015 1 81 12 12 VAL HG1 H 0.848 0.011 2 82 12 12 VAL HG2 H 0.771 0.012 2 83 12 12 VAL CB C 34.805 0.000 1 84 12 12 VAL CG1 C 22.692 0.021 2 85 12 12 VAL CG2 C 20.131 0.107 2 86 12 12 VAL N N 120.572 0.002 1 87 13 13 THR H H 8.173 0.009 1 88 13 13 THR HA H 4.773 0.001 1 89 13 13 THR HB H 4.776 0.000 1 90 13 13 THR HG2 H 1.208 0.000 1 91 13 13 THR CA C 58.949 0.000 1 92 13 13 THR N N 110.416 0.025 1 93 14 14 ASP H H 9.152 0.009 1 94 14 14 ASP HA H 4.345 0.006 1 95 14 14 ASP HB2 H 2.733 0.011 2 96 14 14 ASP HB3 H 2.847 0.014 2 97 14 14 ASP CA C 57.900 0.044 1 98 14 14 ASP CB C 40.731 0.101 1 99 14 14 ASP N N 120.400 0.016 1 100 15 15 ALA H H 8.268 0.011 1 101 15 15 ALA HA H 4.335 0.005 1 102 15 15 ALA HB H 1.475 0.008 1 103 15 15 ALA CA C 54.235 0.045 1 104 15 15 ALA CB C 18.654 0.033 1 105 15 15 ALA N N 119.519 0.017 1 106 16 16 SER H H 8.172 0.005 1 107 16 16 SER HA H 4.728 0.007 1 108 16 16 SER HB2 H 3.648 0.010 2 109 16 16 SER HB3 H 4.378 0.010 2 110 16 16 SER CB C 65.020 0.000 1 111 16 16 SER N N 115.636 0.012 1 112 17 17 PHE H H 8.212 0.009 1 113 17 17 PHE HA H 3.614 0.016 1 114 17 17 PHE HB2 H 3.058 0.006 2 115 17 17 PHE HB3 H 3.565 0.011 2 116 17 17 PHE HD1 H 6.973 0.013 3 117 17 17 PHE HD2 H 6.973 0.013 3 118 17 17 PHE HE1 H 6.714 0.007 3 119 17 17 PHE HE2 H 6.714 0.007 3 120 17 17 PHE HZ H 6.478 0.005 1 121 17 17 PHE CA C 63.833 0.071 1 122 17 17 PHE CB C 39.949 0.035 1 123 17 17 PHE CD1 C 131.952 0.143 3 124 17 17 PHE CE1 C 130.753 0.065 3 125 17 17 PHE CZ C 128.755 0.034 1 126 17 17 PHE N N 126.833 0.017 1 127 18 18 ALA H H 9.162 0.007 1 128 18 18 ALA HA H 3.958 0.007 1 129 18 18 ALA HB H 1.568 0.014 1 130 18 18 ALA CA C 55.655 0.032 1 131 18 18 ALA CB C 17.621 0.148 1 132 18 18 ALA N N 120.406 0.018 1 133 19 19 THR H H 7.896 0.005 1 134 19 19 THR HA H 3.936 0.008 1 135 19 19 THR HB H 4.102 0.004 1 136 19 19 THR HG2 H 1.223 0.015 1 137 19 19 THR CA C 64.980 0.290 1 138 19 19 THR CB C 68.906 0.038 1 139 19 19 THR CG2 C 21.897 0.105 1 140 19 19 THR N N 113.343 0.038 1 141 20 20 ASP H H 8.619 0.006 1 142 20 20 ASP HA H 4.311 0.007 1 143 20 20 ASP HB2 H 2.304 0.012 2 144 20 20 ASP HB3 H 2.304 0.012 2 145 20 20 ASP CA C 56.574 0.015 1 146 20 20 ASP CB C 42.147 0.020 1 147 20 20 ASP N N 119.177 0.015 1 148 21 21 VAL H H 7.666 0.005 1 149 21 21 VAL HA H 3.868 0.010 1 150 21 21 VAL HB H 0.612 0.014 1 151 21 21 VAL HG1 H -0.414 0.004 2 152 21 21 VAL HG2 H 0.033 0.006 2 153 21 21 VAL CA C 63.277 0.015 1 154 21 21 VAL CB C 31.797 0.034 1 155 21 21 VAL CG1 C 20.487 0.012 2 156 21 21 VAL CG2 C 21.003 0.022 2 157 21 21 VAL N N 113.326 0.018 1 158 22 22 LEU H H 7.192 0.006 1 159 22 22 LEU HA H 3.756 0.006 1 160 22 22 LEU HB2 H 2.333 0.005 2 161 22 22 LEU HB3 H 1.619 0.015 2 162 22 22 LEU HD2 H 0.753 0.013 2 163 22 22 LEU HG H 1.222 0.010 1 164 22 22 LEU CA C 58.007 0.029 1 165 22 22 LEU CB C 39.363 0.023 1 166 22 22 LEU CD2 C 22.830 0.138 2 167 22 22 LEU CG C 25.289 0.042 1 168 22 22 LEU N N 115.466 0.044 1 169 23 23 SER H H 7.119 0.004 1 170 23 23 SER HA H 4.570 0.005 1 171 23 23 SER HB2 H 4.054 0.018 2 172 23 23 SER HB3 H 4.087 0.011 2 173 23 23 SER CA C 57.743 0.000 1 174 23 23 SER CB C 63.271 0.032 1 175 23 23 SER N N 109.769 0.032 1 176 24 24 SER H H 6.578 0.010 1 177 24 24 SER HA H 4.292 0.006 1 178 24 24 SER HB2 H 3.722 0.014 2 179 24 24 SER HB3 H 3.812 0.012 2 180 24 24 SER CA C 57.974 0.021 1 181 24 24 SER CB C 63.663 0.025 1 182 24 24 SER N N 112.836 0.034 1 183 25 25 ASN H H 8.973 0.011 1 184 25 25 ASN HA H 4.803 0.016 1 185 25 25 ASN HB2 H 2.890 0.009 2 186 25 25 ASN HB3 H 2.956 0.012 2 187 25 25 ASN CB C 38.427 0.000 1 188 25 25 ASN N N 127.690 0.050 1 189 26 26 LYS H H 7.857 0.004 1 190 26 26 LYS HB2 H 1.576 0.011 2 191 26 26 LYS HB3 H 1.682 0.012 2 192 26 26 LYS HD2 H 1.483 0.004 2 193 26 26 LYS HD3 H 1.589 0.015 2 194 26 26 LYS HE2 H 2.828 0.009 2 195 26 26 LYS HE3 H 2.828 0.009 2 196 26 26 LYS HG2 H 1.449 0.015 2 197 26 26 LYS HG3 H 1.449 0.015 2 198 26 26 LYS CB C 33.687 0.045 1 199 26 26 LYS CD C 29.674 0.042 1 200 26 26 LYS CG C 24.058 0.111 1 201 26 26 LYS N N 120.606 0.058 1 202 27 27 PRO HA H 4.899 0.013 1 203 27 27 PRO HB2 H 2.164 0.014 2 204 27 27 PRO HB3 H 1.941 0.014 2 205 27 27 PRO HD2 H 3.992 0.009 2 206 27 27 PRO HD3 H 3.992 0.009 2 207 27 27 PRO HG2 H 2.376 0.012 2 208 27 27 PRO HG3 H 2.167 0.004 2 209 27 27 PRO CB C 32.063 0.033 1 210 27 27 PRO CD C 50.770 0.120 1 211 27 27 PRO CG C 28.381 0.056 1 212 28 28 VAL H H 8.672 0.014 1 213 28 28 VAL HA H 5.009 0.018 1 214 28 28 VAL HB H 1.935 0.009 1 215 28 28 VAL HG1 H 1.092 0.010 2 216 28 28 VAL HG2 H 0.657 0.010 2 217 28 28 VAL CB C 35.056 0.044 1 218 28 28 VAL CG1 C 21.044 0.030 2 219 28 28 VAL CG2 C 22.441 0.051 2 220 28 28 VAL N N 120.195 0.052 1 221 29 29 LEU H H 9.435 0.009 1 222 29 29 LEU HA H 4.978 0.014 1 223 29 29 LEU HB2 H 2.155 0.013 2 224 29 29 LEU HB3 H 1.179 0.011 2 225 29 29 LEU HD1 H 0.811 0.009 2 226 29 29 LEU HD2 H 0.832 0.009 2 227 29 29 LEU HG H 1.413 0.014 1 228 29 29 LEU CB C 44.484 0.013 1 229 29 29 LEU CD1 C 23.937 0.064 2 230 29 29 LEU CD2 C 26.252 0.035 2 231 29 29 LEU N N 130.753 0.009 1 232 30 30 VAL H H 9.628 0.008 1 233 30 30 VAL HA H 4.598 0.016 1 234 30 30 VAL HB H 2.344 0.016 1 235 30 30 VAL HG1 H 0.238 0.017 2 236 30 30 VAL HG2 H 0.942 0.010 2 237 30 30 VAL CB C 32.925 0.035 1 238 30 30 VAL CG1 C 22.269 0.108 2 239 30 30 VAL CG2 C 24.159 0.042 2 240 30 30 VAL N N 127.796 0.029 1 241 31 31 ASP H H 9.203 0.004 1 242 31 31 ASP HA H 5.053 0.007 1 243 31 31 ASP HB2 H 2.237 0.015 2 244 31 31 ASP HB3 H 2.911 0.011 2 245 31 31 ASP CB C 40.475 0.092 1 246 31 31 ASP N N 125.767 0.008 1 247 32 32 PHE H H 9.135 0.010 1 248 32 32 PHE HA H 5.334 0.014 1 249 32 32 PHE HB2 H 3.583 0.006 2 250 32 32 PHE HB3 H 2.697 0.007 2 251 32 32 PHE HD1 H 7.423 0.010 3 252 32 32 PHE HD2 H 7.423 0.010 3 253 32 32 PHE HE1 H 7.020 0.016 3 254 32 32 PHE HE2 H 7.020 0.016 3 255 32 32 PHE HZ H 6.908 0.007 1 256 32 32 PHE CB C 38.856 0.040 1 257 32 32 PHE CD1 C 132.823 0.056 3 258 32 32 PHE CE1 C 130.714 0.106 3 259 32 32 PHE CZ C 127.792 0.051 1 260 32 32 PHE N N 128.156 0.035 1 261 33 33 TRP H H 8.672 0.006 1 262 33 33 TRP HB2 H 3.099 0.001 2 263 33 33 TRP HD1 H 7.246 0.013 1 264 33 33 TRP HE1 H 10.375 0.005 1 265 33 33 TRP HH2 H 7.167 0.016 1 266 33 33 TRP HZ2 H 7.518 0.010 1 267 33 33 TRP HZ3 H 6.882 0.008 1 268 33 33 TRP CD1 C 126.143 0.171 1 269 33 33 TRP CH2 C 124.617 0.026 1 270 33 33 TRP CZ2 C 114.370 0.030 1 271 33 33 TRP CZ3 C 121.100 0.097 1 272 33 33 TRP N N 122.233 0.022 1 273 33 33 TRP NE1 N 129.995 0.008 1 274 34 34 ALA HA H 3.533 0.007 1 275 34 34 ALA HB H 0.282 0.012 1 276 34 34 ALA CA C 51.216 0.021 1 277 34 34 ALA CB C 22.381 0.034 1 278 35 35 THR H H 9.694 0.003 1 279 35 35 THR HA H 4.087 0.002 1 280 35 35 THR HB H 4.297 0.010 1 281 35 35 THR HG2 H 1.335 0.018 1 282 35 35 THR CA C 65.228 0.001 1 283 35 35 THR CB C 69.078 0.035 1 284 35 35 THR N N 116.792 0.024 1 285 36 36 TRP H H 6.570 0.019 1 286 36 36 TRP HA H 4.659 0.007 1 287 36 36 TRP HB2 H 3.185 0.008 2 288 36 36 TRP HB3 H 3.724 0.010 2 289 36 36 TRP HD1 H 7.376 0.004 1 290 36 36 TRP HH2 H 7.204 0.006 1 291 36 36 TRP HZ2 H 7.399 0.006 1 292 36 36 TRP HZ3 H 7.419 0.007 1 293 36 36 TRP CA C 53.656 0.023 1 294 36 36 TRP CB C 29.115 0.005 1 295 36 36 TRP CD1 C 129.034 0.032 1 296 36 36 TRP CZ2 C 115.135 0.098 1 297 36 36 TRP CZ3 C 120.796 0.047 1 298 36 36 TRP N N 115.196 0.016 1 299 37 37 CYS H H 6.802 0.005 1 300 37 37 CYS HA H 4.678 0.014 1 301 37 37 CYS HB2 H 2.852 0.012 1 302 37 37 CYS HB3 H 3.152 0.011 1 303 37 37 CYS CB C 44.629 0.068 1 304 37 37 CYS N N 120.182 0.019 1 305 38 38 GLY H H 9.731 0.011 1 306 38 38 GLY N N 121.647 0.063 1 307 39 39 PRO HA H 4.509 0.014 1 308 39 39 PRO HB2 H 1.758 0.008 2 309 39 39 PRO HB3 H 2.637 0.013 2 310 39 39 PRO HG2 H 2.170 0.011 2 311 39 39 PRO HG3 H 2.374 0.011 2 312 39 39 PRO CA C 64.926 0.056 1 313 39 39 PRO CB C 31.990 0.096 1 314 39 39 PRO CG C 28.350 0.000 1 315 40 40 CYS H H 8.275 0.004 1 316 40 40 CYS HA H 4.487 0.017 1 317 40 40 CYS HB2 H 3.552 0.011 1 318 40 40 CYS HB3 H 4.074 0.014 1 319 40 40 CYS CB C 35.143 0.075 1 320 40 40 CYS N N 110.799 0.040 1 321 41 41 LYS H H 7.981 0.008 1 322 41 41 LYS HA H 4.173 0.011 1 323 41 41 LYS HB2 H 2.093 0.017 2 324 41 41 LYS HB3 H 2.060 0.012 2 325 41 41 LYS HD2 H 1.858 0.009 2 326 41 41 LYS HD3 H 1.858 0.009 2 327 41 41 LYS HE2 H 3.108 0.015 2 328 41 41 LYS HE3 H 3.108 0.015 2 329 41 41 LYS HG2 H 1.599 0.009 2 330 41 41 LYS HG3 H 1.857 0.006 2 331 41 41 LYS CA C 59.248 0.101 1 332 41 41 LYS CB C 32.136 0.026 1 333 41 41 LYS CD C 29.251 0.070 1 334 41 41 LYS CE C 42.129 0.082 1 335 41 41 LYS CG C 25.629 0.004 1 336 41 41 LYS N N 120.483 0.015 1 337 42 42 MET H H 7.398 0.005 1 338 42 42 MET HA H 4.360 0.008 1 339 42 42 MET HB2 H 2.223 0.016 2 340 42 42 MET HB3 H 2.257 0.004 2 341 42 42 MET HG2 H 2.621 0.015 2 342 42 42 MET HG3 H 2.722 0.009 2 343 42 42 MET CB C 32.153 0.000 1 344 42 42 MET CG C 32.124 0.062 1 345 42 42 MET N N 116.322 0.024 1 346 43 43 VAL H H 7.244 0.015 1 347 43 43 VAL HA H 4.188 0.012 1 348 43 43 VAL HB H 2.162 0.012 1 349 43 43 VAL HG1 H 1.185 0.009 2 350 43 43 VAL HG2 H 1.016 0.017 2 351 43 43 VAL CA C 62.625 0.036 1 352 43 43 VAL CB C 33.136 0.028 1 353 43 43 VAL CG1 C 22.233 0.120 2 354 43 43 VAL CG2 C 20.695 0.087 2 355 43 43 VAL N N 115.469 0.019 1 356 44 44 ALA H H 7.267 0.008 1 357 44 44 ALA HA H 3.931 0.014 1 358 44 44 ALA HB H 1.397 0.013 1 359 44 44 ALA CA C 57.441 0.053 1 360 44 44 ALA CB C 15.328 0.013 1 361 44 44 ALA N N 123.676 0.036 1 362 45 45 PRO HA H 4.347 0.007 1 363 45 45 PRO HB2 H 1.959 0.007 2 364 45 45 PRO HB3 H 2.345 0.008 2 365 45 45 PRO HD2 H 3.771 0.014 2 366 45 45 PRO HD3 H 3.682 0.010 2 367 45 45 PRO HG2 H 2.067 0.012 2 368 45 45 PRO HG3 H 2.067 0.012 2 369 45 45 PRO CA C 65.749 0.037 1 370 45 45 PRO CB C 30.881 0.112 1 371 45 45 PRO CD C 50.468 0.120 1 372 45 45 PRO CG C 28.277 0.064 1 373 46 46 VAL H H 6.784 0.004 1 374 46 46 VAL HA H 3.765 0.011 1 375 46 46 VAL HB H 2.376 0.011 1 376 46 46 VAL HG1 H 0.878 0.011 2 377 46 46 VAL HG2 H 1.182 0.007 2 378 46 46 VAL CA C 65.306 0.038 1 379 46 46 VAL CB C 31.824 0.103 1 380 46 46 VAL CG1 C 21.307 0.148 2 381 46 46 VAL CG2 C 22.274 0.053 2 382 46 46 VAL N N 118.682 0.024 1 383 47 47 LEU H H 7.767 0.009 1 384 47 47 LEU HA H 3.866 0.012 1 385 47 47 LEU HB2 H 1.231 0.010 2 386 47 47 LEU HB3 H 1.913 0.009 2 387 47 47 LEU HD1 H 0.663 0.019 2 388 47 47 LEU HD2 H 0.712 0.014 2 389 47 47 LEU HG H 1.739 0.011 1 390 47 47 LEU CA C 57.285 0.021 1 391 47 47 LEU CB C 40.827 0.036 1 392 47 47 LEU CD1 C 22.429 0.027 2 393 47 47 LEU CD2 C 26.466 0.024 2 394 47 47 LEU CG C 26.452 0.048 1 395 47 47 LEU N N 117.866 0.016 1 396 48 48 GLU H H 7.588 0.007 1 397 48 48 GLU HA H 3.883 0.012 1 398 48 48 GLU HB2 H 2.071 0.009 2 399 48 48 GLU HB3 H 2.164 0.006 2 400 48 48 GLU HG2 H 2.338 0.010 2 401 48 48 GLU HG3 H 2.338 0.010 2 402 48 48 GLU CA C 58.766 0.027 1 403 48 48 GLU CB C 28.980 0.000 1 404 48 48 GLU CG C 34.934 0.000 1 405 48 48 GLU N N 117.138 0.043 1 406 49 49 GLU H H 7.484 0.004 1 407 49 49 GLU HA H 4.090 0.007 1 408 49 49 GLU HB2 H 2.189 0.024 2 409 49 49 GLU HB3 H 2.068 0.015 2 410 49 49 GLU HG2 H 2.550 0.013 2 411 49 49 GLU HG3 H 2.149 0.005 2 412 49 49 GLU CA C 59.724 0.035 1 413 49 49 GLU CB C 29.737 0.028 1 414 49 49 GLU CG C 36.567 0.026 1 415 49 49 GLU N N 118.740 0.019 1 416 50 50 ILE H H 8.210 0.006 1 417 50 50 ILE HA H 3.511 0.009 1 418 50 50 ILE HB H 1.709 0.011 1 419 50 50 ILE HD1 H 0.707 0.010 1 420 50 50 ILE HG12 H 1.869 0.013 2 421 50 50 ILE HG13 H 1.869 0.013 2 422 50 50 ILE HG2 H 0.653 0.016 1 423 50 50 ILE CA C 65.957 0.020 1 424 50 50 ILE CB C 38.339 0.018 1 425 50 50 ILE CD1 C 14.412 0.063 1 426 50 50 ILE CG1 C 29.441 0.053 1 427 50 50 ILE CG2 C 16.504 0.027 1 428 50 50 ILE N N 118.424 0.008 1 429 51 51 ALA H H 8.537 0.007 1 430 51 51 ALA HA H 3.859 0.010 1 431 51 51 ALA HB H 1.348 0.017 1 432 51 51 ALA CA C 54.599 0.007 1 433 51 51 ALA CB C 19.276 0.085 1 434 51 51 ALA N N 119.745 0.009 1 435 52 52 THR H H 7.577 0.005 1 436 52 52 THR HA H 4.088 0.005 1 437 52 52 THR HB H 4.279 0.006 1 438 52 52 THR HG2 H 1.305 0.014 1 439 52 52 THR CA C 65.784 0.000 1 440 52 52 THR CB C 69.759 0.013 1 441 52 52 THR CG2 C 21.578 0.030 1 442 52 52 THR N N 110.502 0.009 1 443 53 53 GLU H H 8.594 0.005 1 444 53 53 GLU HA H 4.118 0.006 1 445 53 53 GLU HB2 H 2.129 0.012 2 446 53 53 GLU HB3 H 2.014 0.007 2 447 53 53 GLU HG2 H 2.295 0.013 2 448 53 53 GLU HG3 H 2.515 0.009 2 449 53 53 GLU CB C 30.788 0.047 1 450 53 53 GLU CG C 36.631 0.029 1 451 53 53 GLU N N 121.217 0.025 1 452 54 54 ARG H H 8.374 0.008 1 453 54 54 ARG HA H 4.949 0.015 1 454 54 54 ARG HB2 H 1.830 0.012 2 455 54 54 ARG HB3 H 2.209 0.017 2 456 54 54 ARG HD2 H 3.194 0.019 2 457 54 54 ARG HD3 H 3.194 0.019 2 458 54 54 ARG HG2 H 1.647 0.015 2 459 54 54 ARG HG3 H 1.508 0.007 2 460 54 54 ARG CB C 27.617 0.020 1 461 54 54 ARG CD C 41.973 0.035 1 462 54 54 ARG CG C 26.292 0.051 1 463 54 54 ARG N N 114.852 0.016 1 464 55 55 ALA H H 6.812 0.004 1 465 55 55 ALA HA H 4.402 0.009 1 466 55 55 ALA HB H 1.631 0.005 1 467 55 55 ALA CA C 55.435 0.047 1 468 55 55 ALA CB C 19.177 0.041 1 469 55 55 ALA N N 122.124 0.042 1 470 56 56 THR H H 8.205 0.003 1 471 56 56 THR HA H 4.044 0.009 1 472 56 56 THR HB H 4.200 0.009 1 473 56 56 THR HG2 H 1.250 0.005 1 474 56 56 THR CA C 64.373 0.090 1 475 56 56 THR CB C 68.943 0.069 1 476 56 56 THR CG2 C 22.004 0.010 1 477 56 56 THR N N 107.038 0.014 1 478 57 57 ASP H H 7.813 0.007 1 479 57 57 ASP HA H 4.762 0.009 1 480 57 57 ASP HB2 H 2.485 0.015 2 481 57 57 ASP HB3 H 2.588 0.013 2 482 57 57 ASP CB C 44.249 0.040 1 483 57 57 ASP N N 118.416 0.023 1 484 58 58 LEU H H 7.978 0.004 1 485 58 58 LEU HA H 4.776 0.021 1 486 58 58 LEU HB2 H 1.299 0.016 2 487 58 58 LEU HB3 H 1.649 0.004 2 488 58 58 LEU HD1 H 0.706 0.016 2 489 58 58 LEU HG H 1.437 0.013 1 490 58 58 LEU CB C 45.650 0.010 1 491 58 58 LEU CD1 C 24.984 0.154 2 492 58 58 LEU CG C 26.317 0.053 1 493 58 58 LEU N N 117.233 0.024 1 494 59 59 THR H H 8.543 0.005 1 495 59 59 THR HA H 4.431 0.011 1 496 59 59 THR HB H 3.929 0.014 1 497 59 59 THR HG2 H 1.207 0.017 1 498 59 59 THR CA C 61.039 0.000 1 499 59 59 THR CB C 70.616 0.022 1 500 59 59 THR CG2 C 22.555 0.005 1 501 59 59 THR N N 122.352 0.029 1 502 60 60 VAL H H 9.490 0.006 1 503 60 60 VAL HA H 4.935 0.006 1 504 60 60 VAL HB H 1.846 0.008 1 505 60 60 VAL HG1 H 0.838 0.010 2 506 60 60 VAL HG2 H 0.813 0.012 2 507 60 60 VAL CB C 33.180 0.048 1 508 60 60 VAL CG1 C 22.082 0.014 2 509 60 60 VAL CG2 C 20.945 0.047 2 510 60 60 VAL N N 127.920 0.075 1 511 61 61 ALA H H 9.343 0.008 1 512 61 61 ALA HA H 5.502 0.004 1 513 61 61 ALA HB H 0.994 0.009 1 514 61 61 ALA CA C 48.670 0.037 1 515 61 61 ALA CB C 24.360 0.036 1 516 61 61 ALA N N 129.911 0.023 1 517 62 62 LYS H H 8.983 0.009 1 518 62 62 LYS HA H 4.983 0.017 1 519 62 62 LYS HB2 H 1.734 0.012 2 520 62 62 LYS HB3 H 1.734 0.012 2 521 62 62 LYS HD2 H 1.121 0.004 2 522 62 62 LYS HD3 H 1.314 0.010 2 523 62 62 LYS HG2 H 1.179 0.021 2 524 62 62 LYS HG3 H 1.179 0.021 2 525 62 62 LYS CB C 34.624 0.051 1 526 62 62 LYS CD C 28.606 0.045 1 527 62 62 LYS CG C 24.568 0.000 1 528 62 62 LYS N N 119.160 0.014 1 529 63 63 LEU H H 8.974 0.004 1 530 63 63 LEU HA H 4.738 0.011 1 531 63 63 LEU HB2 H 1.254 0.017 2 532 63 63 LEU HB3 H 0.804 0.010 2 533 63 63 LEU HD1 H 0.870 0.016 2 534 63 63 LEU HD2 H 0.749 0.010 2 535 63 63 LEU HG H 1.341 0.018 1 536 63 63 LEU CB C 44.269 0.057 1 537 63 63 LEU CD1 C 25.091 0.031 2 538 63 63 LEU CD2 C 25.580 0.052 2 539 63 63 LEU CG C 27.856 0.145 1 540 63 63 LEU N N 126.025 0.017 1 541 64 64 ASP H H 8.565 0.007 1 542 64 64 ASP HA H 3.947 0.013 1 543 64 64 ASP HB2 H 2.358 0.012 2 544 64 64 ASP HB3 H 2.518 0.007 2 545 64 64 ASP CA C 52.134 0.131 1 546 64 64 ASP CB C 40.538 0.060 1 547 64 64 ASP N N 126.601 0.020 1 548 65 65 VAL H H 9.057 0.008 1 549 65 65 VAL HA H 3.863 0.014 1 550 65 65 VAL HB H 2.311 0.013 1 551 65 65 VAL HG1 H 0.948 0.008 2 552 65 65 VAL HG2 H 1.253 0.009 2 553 65 65 VAL CA C 64.221 0.039 1 554 65 65 VAL CB C 31.343 0.061 1 555 65 65 VAL CG1 C 18.619 0.035 2 556 65 65 VAL CG2 C 23.635 0.042 2 557 65 65 VAL N N 123.111 0.054 1 558 66 66 ASP H H 8.083 0.003 1 559 66 66 ASP HA H 4.571 0.013 1 560 66 66 ASP HB2 H 2.955 0.008 2 561 66 66 ASP HB3 H 2.729 0.008 2 562 66 66 ASP CA C 57.189 0.000 1 563 66 66 ASP CB C 40.449 0.086 1 564 66 66 ASP N N 119.927 0.044 1 565 67 67 THR H H 6.885 0.007 1 566 67 67 THR HA H 4.417 0.011 1 567 67 67 THR HB H 4.356 0.010 1 568 67 67 THR HG2 H 1.258 0.007 1 569 67 67 THR CA C 61.028 0.011 1 570 67 67 THR CB C 69.476 0.002 1 571 67 67 THR CG2 C 22.620 0.040 1 572 67 67 THR N N 106.619 0.062 1 573 69 69 PRO HA H 4.485 0.014 1 574 69 69 PRO HB2 H 1.984 0.007 2 575 69 69 PRO HB3 H 2.384 0.012 2 576 69 69 PRO HD2 H 3.784 0.012 2 577 69 69 PRO HD3 H 3.262 0.006 2 578 69 69 PRO HG2 H 2.010 0.019 2 579 69 69 PRO HG3 H 2.010 0.019 2 580 69 69 PRO CB C 32.435 0.066 1 581 69 69 PRO CD C 50.180 0.009 1 582 69 69 PRO CG C 27.280 0.042 1 583 70 70 GLU H H 9.303 0.007 1 584 70 70 GLU HA H 4.044 0.008 1 585 70 70 GLU HB2 H 1.917 0.018 2 586 70 70 GLU HB3 H 1.889 0.016 2 587 70 70 GLU HG2 H 2.206 0.013 2 588 70 70 GLU HG3 H 2.339 0.007 2 589 70 70 GLU CA C 59.586 0.048 1 590 70 70 GLU CB C 28.650 0.000 1 591 70 70 GLU CG C 36.094 0.009 1 592 70 70 GLU N N 121.894 0.011 1 593 71 71 THR H H 9.522 0.009 1 594 71 71 THR HA H 3.801 0.012 1 595 71 71 THR HB H 3.733 0.011 1 596 71 71 THR HG2 H 0.467 0.008 1 597 71 71 THR CA C 67.681 0.044 1 598 71 71 THR CB C 67.692 0.022 1 599 71 71 THR CG2 C 20.490 0.014 1 600 71 71 THR N N 119.185 0.017 1 601 72 72 ALA H H 6.953 0.005 1 602 72 72 ALA HA H 3.941 0.014 1 603 72 72 ALA HB H 1.556 0.013 1 604 72 72 ALA CA C 55.669 0.002 1 605 72 72 ALA CB C 17.724 0.135 1 606 72 72 ALA N N 120.229 0.025 1 607 73 73 ARG H H 7.881 0.008 1 608 73 73 ARG HA H 4.090 0.011 1 609 73 73 ARG HB2 H 1.949 0.016 2 610 73 73 ARG HB3 H 1.949 0.016 2 611 73 73 ARG HD2 H 3.233 0.004 2 612 73 73 ARG HD3 H 3.233 0.004 2 613 73 73 ARG HG2 H 1.749 0.014 2 614 73 73 ARG HG3 H 1.579 0.014 2 615 73 73 ARG CB C 29.842 0.024 1 616 73 73 ARG CD C 43.402 0.093 1 617 73 73 ARG CG C 27.348 0.018 1 618 73 73 ARG N N 117.339 0.055 1 619 74 74 ASN H H 8.695 0.012 1 620 74 74 ASN HA H 4.237 0.009 1 621 74 74 ASN HB2 H 2.676 0.005 2 622 74 74 ASN HB3 H 2.223 0.007 2 623 74 74 ASN CA C 55.434 0.059 1 624 74 74 ASN CB C 38.014 0.022 1 625 74 74 ASN N N 120.100 0.047 1 626 75 75 PHE H H 7.243 0.003 1 627 75 75 PHE HA H 4.690 0.009 1 628 75 75 PHE HB2 H 2.315 0.011 2 629 75 75 PHE HB3 H 3.355 0.006 2 630 75 75 PHE HD1 H 7.553 0.008 3 631 75 75 PHE HD2 H 7.553 0.008 3 632 75 75 PHE HE1 H 7.492 0.008 3 633 75 75 PHE HE2 H 7.492 0.008 3 634 75 75 PHE HZ H 7.671 0.013 1 635 75 75 PHE CB C 38.087 0.019 1 636 75 75 PHE CD1 C 131.844 0.035 3 637 75 75 PHE CE1 C 131.861 0.065 3 638 75 75 PHE CZ C 129.878 0.052 1 639 75 75 PHE N N 113.016 0.020 1 640 76 76 GLN H H 7.846 0.004 1 641 76 76 GLN HA H 3.875 0.004 1 642 76 76 GLN HB2 H 2.097 0.006 2 643 76 76 GLN HB3 H 2.235 0.013 2 644 76 76 GLN HG2 H 2.222 0.011 2 645 76 76 GLN HG3 H 2.341 0.006 2 646 76 76 GLN CA C 56.656 0.030 1 647 76 76 GLN CB C 25.870 0.021 1 648 76 76 GLN CG C 34.057 0.033 1 649 76 76 GLN N N 116.666 0.027 1 650 77 77 VAL H H 8.537 0.003 1 651 77 77 VAL HA H 3.861 0.021 1 652 77 77 VAL HB H 1.722 0.015 1 653 77 77 VAL HG1 H -0.070 0.008 2 654 77 77 VAL HG2 H 0.638 0.012 2 655 77 77 VAL CA C 63.314 0.053 1 656 77 77 VAL CB C 30.042 0.192 1 657 77 77 VAL CG1 C 20.478 0.032 2 658 77 77 VAL CG2 C 21.387 0.040 2 659 77 77 VAL N N 120.424 0.022 1 660 78 78 VAL H H 8.106 0.006 1 661 78 78 VAL HA H 4.314 0.005 1 662 78 78 VAL HB H 2.220 0.004 1 663 78 78 VAL HG1 H 0.858 0.008 2 664 78 78 VAL HG2 H 0.859 0.010 2 665 78 78 VAL CB C 33.117 0.049 1 666 78 78 VAL CG1 C 18.962 0.006 2 667 78 78 VAL CG2 C 21.156 0.164 2 668 78 78 VAL N N 123.608 0.012 1 669 79 79 SER H H 7.972 0.008 1 670 79 79 SER HA H 4.794 0.009 1 671 79 79 SER HB2 H 3.756 0.011 2 672 79 79 SER HB3 H 3.756 0.011 2 673 79 79 SER CB C 64.628 0.017 1 674 79 79 SER N N 117.235 0.055 1 675 80 80 ILE H H 8.567 0.015 1 676 80 80 ILE HB H 1.979 0.011 1 677 80 80 ILE HD1 H 0.357 0.007 1 678 80 80 ILE HG2 H 0.797 0.014 1 679 80 80 ILE CB C 40.012 0.049 1 680 80 80 ILE CD1 C 16.009 0.060 1 681 80 80 ILE CG2 C 19.707 0.045 1 682 80 80 ILE N N 118.502 0.087 1 683 81 81 PRO HA H 5.095 0.019 1 684 81 81 PRO HB2 H 2.855 0.006 2 685 81 81 PRO HB3 H 2.022 0.010 2 686 81 81 PRO HD2 H 3.791 0.005 2 687 81 81 PRO HD3 H 3.491 0.008 2 688 81 81 PRO HG2 H 1.800 0.017 2 689 81 81 PRO HG3 H 1.824 0.015 2 690 81 81 PRO CB C 34.768 0.053 1 691 81 81 PRO CD C 51.081 0.035 1 692 81 81 PRO CG C 24.747 0.016 1 693 82 82 THR H H 8.053 0.005 1 694 82 82 THR HA H 5.074 0.007 1 695 82 82 THR HB H 3.936 0.013 1 696 82 82 THR HG2 H 1.115 0.009 1 697 82 82 THR CB C 73.057 0.048 1 698 82 82 THR CG2 C 21.528 0.077 1 699 82 82 THR N N 120.708 0.016 1 700 83 83 LEU H H 9.720 0.002 1 701 83 83 LEU HA H 6.114 0.003 1 702 83 83 LEU HB2 H 1.380 0.004 2 703 83 83 LEU HB3 H 1.852 0.016 2 704 83 83 LEU HG H 0.911 0.011 1 705 83 83 LEU CB C 44.051 0.058 1 706 83 83 LEU CG C 26.462 0.039 1 707 83 83 LEU N N 127.506 0.032 1 708 84 84 ILE H H 9.146 0.010 1 709 84 84 ILE HA H 5.072 0.021 1 710 84 84 ILE HB H 1.780 0.008 1 711 84 84 ILE HD1 H 0.169 0.012 1 712 84 84 ILE HG12 H 0.837 0.014 2 713 84 84 ILE HG13 H 0.837 0.014 2 714 84 84 ILE HG2 H 0.682 0.019 1 715 84 84 ILE CB C 41.776 0.028 1 716 84 84 ILE CD1 C 17.663 0.003 1 717 84 84 ILE CG1 C 28.151 0.015 1 718 84 84 ILE CG2 C 13.275 0.075 1 719 84 84 ILE N N 120.395 0.048 1 720 85 85 LEU H H 8.775 0.007 1 721 85 85 LEU HA H 5.209 0.008 1 722 85 85 LEU HB2 H 1.883 0.016 2 723 85 85 LEU HB3 H 1.078 0.008 2 724 85 85 LEU HD1 H 0.816 0.012 2 725 85 85 LEU HD2 H 0.811 0.009 2 726 85 85 LEU HG H 1.443 0.008 1 727 85 85 LEU CA C 52.710 0.031 1 728 85 85 LEU CB C 44.013 0.026 1 729 85 85 LEU CD1 C 26.215 0.014 2 730 85 85 LEU CD2 C 23.931 0.065 2 731 85 85 LEU CG C 27.525 0.000 1 732 85 85 LEU N N 129.407 0.027 1 733 86 86 PHE H H 9.884 0.009 1 734 86 86 PHE HA H 5.216 0.006 1 735 86 86 PHE HB2 H 2.802 0.019 2 736 86 86 PHE HB3 H 2.761 0.015 2 737 86 86 PHE HD1 H 6.863 0.006 3 738 86 86 PHE HD2 H 6.863 0.006 3 739 86 86 PHE HE1 H 6.999 0.012 3 740 86 86 PHE HE2 H 6.999 0.012 3 741 86 86 PHE HZ H 5.810 0.005 1 742 86 86 PHE CA C 56.876 0.045 1 743 86 86 PHE CB C 41.509 0.034 1 744 86 86 PHE CD1 C 132.094 0.061 3 745 86 86 PHE CE1 C 130.621 0.077 3 746 86 86 PHE CZ C 128.618 0.113 1 747 86 86 PHE N N 128.034 0.020 1 748 87 87 LYS H H 8.760 0.007 1 749 87 87 LYS HA H 4.643 0.004 1 750 87 87 LYS HB2 H 1.474 0.015 2 751 87 87 LYS HB3 H 1.813 0.011 2 752 87 87 LYS HD2 H 1.720 0.015 2 753 87 87 LYS HD3 H 1.720 0.015 2 754 87 87 LYS HE2 H 3.086 0.007 2 755 87 87 LYS HE3 H 3.086 0.007 2 756 87 87 LYS HG2 H 1.395 0.019 2 757 87 87 LYS HG3 H 1.395 0.019 2 758 87 87 LYS CB C 36.345 0.125 1 759 87 87 LYS CD C 30.075 0.195 1 760 87 87 LYS N N 119.970 0.033 1 761 88 88 ASP H H 9.482 0.003 1 762 88 88 ASP HA H 4.585 0.019 1 763 88 88 ASP HB2 H 2.787 0.017 2 764 88 88 ASP HB3 H 3.010 0.003 2 765 88 88 ASP CB C 39.596 0.024 1 766 88 88 ASP N N 127.800 0.067 1 767 89 89 GLY H H 9.198 0.008 1 768 89 89 GLY HA2 H 4.399 0.008 2 769 89 89 GLY HA3 H 3.888 0.010 2 770 89 89 GLY CA C 46.200 0.006 1 771 89 89 GLY N N 103.684 0.028 1 772 90 90 GLN H H 7.894 0.005 1 773 90 90 GLN HA H 5.221 0.009 1 774 90 90 GLN HB2 H 1.951 0.011 2 775 90 90 GLN HB3 H 2.174 0.006 2 776 90 90 GLN HG2 H 2.457 0.015 2 777 90 90 GLN HG3 H 2.457 0.015 2 778 90 90 GLN CB C 30.724 0.077 1 779 90 90 GLN CG C 32.668 0.062 1 780 90 90 GLN N N 117.304 0.020 1 781 91 91 PRO HA H 3.904 0.005 1 782 91 91 PRO HB2 H 1.710 0.011 2 783 91 91 PRO HB3 H 1.271 0.011 2 784 91 91 PRO HD2 H 4.005 0.010 2 785 91 91 PRO HD3 H 4.005 0.010 2 786 91 91 PRO HG2 H 2.478 0.009 2 787 91 91 PRO HG3 H 2.188 0.011 2 788 91 91 PRO CA C 61.509 0.051 1 789 91 91 PRO CB C 30.583 0.161 1 790 91 91 PRO CD C 50.273 0.115 1 791 91 91 PRO CG C 27.598 0.046 1 792 92 92 VAL H H 8.994 0.003 1 793 92 92 VAL HA H 4.414 0.013 1 794 92 92 VAL HB H 2.254 0.010 1 795 92 92 VAL HG1 H 1.024 0.009 2 796 92 92 VAL HG2 H 0.865 0.008 2 797 92 92 VAL CA C 61.835 0.000 1 798 92 92 VAL CB C 33.324 0.024 1 799 92 92 VAL CG1 C 22.051 0.037 2 800 92 92 VAL CG2 C 20.501 0.066 2 801 92 92 VAL N N 120.208 0.025 1 802 93 93 LYS H H 7.235 0.003 1 803 93 93 LYS HA H 4.575 0.005 1 804 93 93 LYS HB2 H 1.830 0.006 2 805 93 93 LYS HB3 H 1.585 0.012 2 806 93 93 LYS HD2 H 1.843 0.014 2 807 93 93 LYS HD3 H 1.762 0.012 2 808 93 93 LYS HE2 H 3.084 0.017 2 809 93 93 LYS HE3 H 3.084 0.017 2 810 93 93 LYS HG2 H 1.394 0.015 2 811 93 93 LYS HG3 H 1.394 0.015 2 812 93 93 LYS CB C 36.053 0.050 1 813 93 93 LYS CD C 28.613 0.071 1 814 93 93 LYS CE C 41.966 0.086 1 815 93 93 LYS CG C 25.340 0.055 1 816 93 93 LYS N N 118.733 0.010 1 817 94 94 ARG H H 8.864 0.002 1 818 94 94 ARG HA H 5.076 0.006 1 819 94 94 ARG HB2 H 1.698 0.015 2 820 94 94 ARG HB3 H 1.726 0.000 2 821 94 94 ARG HD2 H 3.226 0.007 2 822 94 94 ARG HD3 H 3.226 0.007 2 823 94 94 ARG HG2 H 1.333 0.018 2 824 94 94 ARG HG3 H 1.418 0.015 2 825 94 94 ARG CB C 33.105 0.051 1 826 94 94 ARG CD C 43.408 0.093 1 827 94 94 ARG CG C 27.961 0.040 1 828 94 94 ARG N N 126.370 0.023 1 829 95 95 ILE H H 9.622 0.010 1 830 95 95 ILE HA H 4.380 0.010 1 831 95 95 ILE HB H 1.844 0.011 1 832 95 95 ILE HD1 H 0.712 0.010 1 833 95 95 ILE HG12 H 1.081 0.009 1 834 95 95 ILE HG13 H 1.081 0.009 1 835 95 95 ILE HG2 H 0.863 0.014 1 836 95 95 ILE CA C 60.628 0.015 1 837 95 95 ILE CB C 41.115 0.025 1 838 95 95 ILE CD1 C 14.423 0.073 1 839 95 95 ILE CG1 C 27.484 0.036 1 840 95 95 ILE CG2 C 17.490 0.000 1 841 95 95 ILE N N 127.868 0.039 1 842 96 96 VAL H H 8.950 0.012 1 843 96 96 VAL HA H 4.589 0.009 1 844 96 96 VAL HB H 2.057 0.007 1 845 96 96 VAL HG1 H 0.962 0.012 2 846 96 96 VAL HG2 H 0.994 0.011 2 847 96 96 VAL CB C 33.375 0.035 1 848 96 96 VAL CG1 C 21.306 0.039 2 849 96 96 VAL CG2 C 20.464 0.043 2 850 96 96 VAL N N 127.747 0.021 1 851 97 97 GLY H H 7.960 0.005 1 852 97 97 GLY HA2 H 3.627 0.005 2 853 97 97 GLY HA3 H 4.439 0.007 2 854 97 97 GLY CA C 43.584 0.049 1 855 97 97 GLY N N 113.520 0.137 1 856 98 98 ALA H H 8.407 0.010 1 857 98 98 ALA HA H 4.103 0.007 1 858 98 98 ALA HB H 1.328 0.010 1 859 98 98 ALA CA C 52.188 0.017 1 860 98 98 ALA CB C 19.316 0.038 1 861 98 98 ALA N N 120.145 0.006 1 862 99 99 LYS H H 7.245 0.004 1 863 99 99 LYS HA H 4.579 0.010 1 864 99 99 LYS HB2 H 1.847 0.010 2 865 99 99 LYS HB3 H 1.537 0.006 2 866 99 99 LYS HD2 H 1.463 0.005 2 867 99 99 LYS HD3 H 1.612 0.007 2 868 99 99 LYS CB C 36.501 0.114 1 869 99 99 LYS CD C 28.618 0.062 1 870 99 99 LYS N N 120.556 0.012 1 871 100 100 GLY H H 8.288 0.004 1 872 100 100 GLY HA2 H 3.895 0.006 2 873 100 100 GLY HA3 H 4.203 0.009 2 874 100 100 GLY CA C 43.839 0.043 1 875 100 100 GLY N N 106.068 0.015 1 876 101 101 LYS H H 8.719 0.008 1 877 101 101 LYS HA H 3.574 0.009 1 878 101 101 LYS HB2 H 1.933 0.012 2 879 101 101 LYS HB3 H 1.850 0.017 2 880 101 101 LYS HD2 H 1.716 0.011 2 881 101 101 LYS HD3 H 1.780 0.015 2 882 101 101 LYS HE2 H 2.913 0.008 2 883 101 101 LYS HE3 H 2.712 0.011 2 884 101 101 LYS HG2 H 1.181 0.015 2 885 101 101 LYS HG3 H 1.371 0.017 2 886 101 101 LYS CA C 61.190 0.010 1 887 101 101 LYS CB C 33.401 0.042 1 888 101 101 LYS CD C 30.111 0.164 1 889 101 101 LYS CE C 41.773 0.035 1 890 101 101 LYS CG C 25.216 0.072 1 891 101 101 LYS N N 119.256 0.029 1 892 102 102 ALA H H 8.540 0.016 1 893 102 102 ALA HA H 4.038 0.005 1 894 102 102 ALA HB H 1.433 0.007 1 895 102 102 ALA CA C 55.304 0.008 1 896 102 102 ALA CB C 17.622 0.043 1 897 102 102 ALA N N 118.724 0.082 1 898 103 103 ALA H H 8.068 0.005 1 899 103 103 ALA HA H 4.076 0.005 1 900 103 103 ALA HB H 1.476 0.007 1 901 103 103 ALA CA C 54.708 0.004 1 902 103 103 ALA CB C 18.638 0.018 1 903 103 103 ALA N N 120.683 0.014 1 904 104 104 LEU H H 8.471 0.010 1 905 104 104 LEU HA H 3.885 0.012 1 906 104 104 LEU HB2 H 1.638 0.006 2 907 104 104 LEU HB3 H 1.454 0.006 2 908 104 104 LEU HD1 H 0.720 0.014 2 909 104 104 LEU HD2 H 0.685 0.014 2 910 104 104 LEU HG H 1.506 0.003 1 911 104 104 LEU CA C 58.723 0.025 1 912 104 104 LEU CB C 41.801 0.018 1 913 104 104 LEU CD1 C 24.890 0.151 2 914 104 104 LEU CD2 C 25.145 0.061 2 915 104 104 LEU N N 119.827 0.024 1 916 105 105 LEU H H 8.449 0.008 1 917 105 105 LEU HA H 3.864 0.014 1 918 105 105 LEU HB2 H 1.409 0.009 2 919 105 105 LEU HB3 H 1.923 0.011 2 920 105 105 LEU HD1 H 0.802 0.012 2 921 105 105 LEU CB C 40.851 0.040 1 922 105 105 LEU CD1 C 22.676 0.015 2 923 105 105 LEU N N 117.208 0.041 1 924 106 106 ARG H H 7.949 0.004 1 925 106 106 ARG HA H 4.076 0.009 1 926 106 106 ARG HB2 H 1.948 0.003 2 927 106 106 ARG HB3 H 1.948 0.003 2 928 106 106 ARG HD2 H 3.233 0.005 2 929 106 106 ARG HD3 H 3.233 0.005 2 930 106 106 ARG HG2 H 1.576 0.000 2 931 106 106 ARG CD C 43.405 0.087 1 932 106 106 ARG CG C 27.330 0.000 1 933 106 106 ARG N N 119.191 0.141 1 934 107 107 GLU H H 7.953 0.009 1 935 107 107 GLU HA H 4.149 0.010 1 936 107 107 GLU HB2 H 2.157 0.015 2 937 107 107 GLU HB3 H 2.071 0.013 2 938 107 107 GLU HG2 H 2.303 0.016 2 939 107 107 GLU HG3 H 2.371 0.015 2 940 107 107 GLU CA C 59.373 0.000 1 941 107 107 GLU CB C 29.750 0.018 1 942 107 107 GLU CG C 36.062 0.038 1 943 107 107 GLU N N 119.173 0.157 1 944 108 108 LEU H H 7.836 0.017 1 945 108 108 LEU HA H 4.175 0.010 1 946 108 108 LEU HB2 H 1.373 0.011 2 947 108 108 LEU HB3 H 1.784 0.011 2 948 108 108 LEU HD1 H 0.728 0.014 2 949 108 108 LEU HD2 H 0.695 0.017 2 950 108 108 LEU CA C 55.488 0.023 1 951 108 108 LEU CB C 42.512 0.035 1 952 108 108 LEU CD1 C 23.117 0.208 2 953 108 108 LEU CD2 C 25.700 0.000 2 954 108 108 LEU N N 114.969 0.104 1 955 109 109 SER H H 7.819 0.012 1 956 109 109 SER HA H 4.212 0.006 1 957 109 109 SER HB2 H 4.004 0.009 2 958 109 109 SER HB3 H 4.004 0.009 2 959 109 109 SER CA C 61.489 0.011 1 960 109 109 SER CB C 63.206 0.037 1 961 109 109 SER N N 115.047 0.095 1 962 110 110 ASP H H 8.015 0.004 1 963 110 110 ASP HA H 4.544 0.007 1 964 110 110 ASP HB2 H 2.735 0.007 2 965 110 110 ASP HB3 H 2.735 0.007 2 966 110 110 ASP CB C 40.401 0.057 1 967 110 110 ASP N N 118.459 0.061 1 968 111 111 VAL H H 7.494 0.006 1 969 111 111 VAL HA H 4.412 0.012 1 970 111 111 VAL HB H 2.115 0.012 1 971 111 111 VAL HG1 H 0.914 0.009 2 972 111 111 VAL HG2 H 0.943 0.013 2 973 111 111 VAL CA C 61.748 0.000 1 974 111 111 VAL CB C 33.622 0.032 1 975 111 111 VAL CG1 C 20.778 0.058 2 976 111 111 VAL CG2 C 22.216 0.027 2 977 111 111 VAL N N 112.374 0.047 1 978 112 112 VAL H H 7.823 0.004 1 979 112 112 VAL N N 121.223 0.025 1 980 113 113 PRO HA H 4.535 0.013 1 981 113 113 PRO HB2 H 2.370 0.003 2 982 113 113 PRO HB3 H 1.914 0.001 2 983 113 113 PRO HG2 H 2.001 0.014 2 984 113 113 PRO HG3 H 2.001 0.014 2 985 113 113 PRO CB C 31.931 0.180 1 986 113 113 PRO CG C 27.263 0.058 1 987 114 114 ASN H H 8.757 0.003 1 988 114 114 ASN HA H 4.575 0.007 1 989 114 114 ASN HB2 H 2.765 0.012 2 990 114 114 ASN HB3 H 2.870 0.006 2 991 114 114 ASN CB C 37.567 0.016 1 992 114 114 ASN N N 115.912 0.020 1 993 115 115 LEU H H 8.295 0.005 1 994 115 115 LEU HA H 4.211 0.005 1 995 115 115 LEU HB2 H 1.710 0.006 2 996 115 115 LEU CA C 56.021 0.009 1 997 115 115 LEU N N 120.018 0.016 1 998 116 116 ASN H H 8.113 0.004 1 999 116 116 ASN N N 116.465 0.009 1 stop_ save_