data_18325 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mrx1 oxidized ; _BMRB_accession_number 18325 _BMRB_flat_file_name bmr18325.str _Entry_type original _Submission_date 2012-03-12 _Accession_date 2012-03-12 _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 Buts Lieven . . 2 'Van Laer' Koen . . 3 Messens Joris . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 462 "13C chemical shifts" 368 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-15 update BMRB 'update entry citation' 2012-09-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18322 'Mrx1 reduced form' stop_ save_ ############################# # Citation for this entry # ############################# save_MrxOx _Saveframe_category entry_citation _Citation_full . _Citation_title 'Mycoredoxin-1 is one of the missing links in the oxidative stress defence mechanism of Mycobacteria.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22970802 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Van Laer' Koen . . 2 Buts Lieven . . 3 Foloppe Nicolas . . 4 Vertommen Didier . . 5 'Van Belle' Karolien . . 6 Wahni Khadija . . 7 Roos Goedele . . 8 Nilsson Lennart . . 9 Mateos Luis M. . 10 Rawat Mamta . . 11 'van Nuland' Nico A.J. . 12 Messens Joris . . stop_ _Journal_abbreviation 'Mol. Microbiol.' _Journal_name_full 'Molecular microbiology' _Journal_volume 86 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 787 _Page_last 804 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name oxidized_Mrx1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'oxidized Mrx1' $oxidized_Mrx1 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_oxidized_Mrx1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common oxidized_Mrx1 _Molecular_mass 9477.811 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MVTAALTIYTTSWCGYCLRL KTALTANRIAYDEVDIEHNR AAAEFVGSVNGGNRTVPTVK FADGSTLTNPSADEVKAKLV KIAGLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 VAL 3 3 THR 4 4 ALA 5 5 ALA 6 6 LEU 7 7 THR 8 8 ILE 9 9 TYR 10 10 THR 11 11 THR 12 12 SER 13 13 TRP 14 14 CYS 15 15 GLY 16 16 TYR 17 17 CYS 18 18 LEU 19 19 ARG 20 20 LEU 21 21 LYS 22 22 THR 23 23 ALA 24 24 LEU 25 25 THR 26 26 ALA 27 27 ASN 28 28 ARG 29 29 ILE 30 30 ALA 31 31 TYR 32 32 ASP 33 33 GLU 34 34 VAL 35 35 ASP 36 36 ILE 37 37 GLU 38 38 HIS 39 39 ASN 40 40 ARG 41 41 ALA 42 42 ALA 43 43 ALA 44 44 GLU 45 45 PHE 46 46 VAL 47 47 GLY 48 48 SER 49 49 VAL 50 50 ASN 51 51 GLY 52 52 GLY 53 53 ASN 54 54 ARG 55 55 THR 56 56 VAL 57 57 PRO 58 58 THR 59 59 VAL 60 60 LYS 61 61 PHE 62 62 ALA 63 63 ASP 64 64 GLY 65 65 SER 66 66 THR 67 67 LEU 68 68 THR 69 69 ASN 70 70 PRO 71 71 SER 72 72 ALA 73 73 ASP 74 74 GLU 75 75 VAL 76 76 LYS 77 77 ALA 78 78 LYS 79 79 LEU 80 80 VAL 81 81 LYS 82 82 ILE 83 83 ALA 84 84 GLY 85 85 LEU 86 86 GLU 87 87 HIS 88 88 HIS 89 89 HIS 90 90 HIS 91 91 HIS 92 92 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 18322 reduced_Mrx1 100.00 92 100.00 100.00 4.48e-60 PDB 2LQO "Mrx1 Reduced" 100.00 92 100.00 100.00 4.48e-60 PDB 2LQQ "Oxidized Mrx1" 100.00 92 100.00 100.00 4.48e-60 DBJ BAH27496 "putative glutaredoxin protein [Mycobacterium bovis BCG str. Tokyo 172]" 91.30 84 98.81 100.00 3.21e-53 DBJ BAL67282 "glutaredoxin protein [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 91.30 84 98.81 100.00 3.21e-53 DBJ BAQ07378 "glutaredoxin protein [Mycobacterium tuberculosis str. Kurono]" 91.30 84 98.81 100.00 3.21e-53 DBJ GAA46837 "glutaredoxin protein [Mycobacterium tuberculosis NCGM2209]" 91.30 84 98.81 100.00 3.21e-53 EMBL CAL73212 "Possible glutaredoxin protein [Mycobacterium bovis BCG str. Pasteur 1173P2]" 91.30 84 98.81 100.00 3.21e-53 EMBL CCC28276 "putative glutaredoxin protein [Mycobacterium africanum GM041182]" 91.30 84 98.81 100.00 3.21e-53 EMBL CCC45545 "putative glutaredoxin protein [Mycobacterium canettii CIPT 140010059]" 91.30 84 98.81 100.00 3.21e-53 EMBL CCC65800 "possible glutaredoxin protein [Mycobacterium bovis BCG str. Moreau RDJ]" 91.30 84 98.81 100.00 3.21e-53 EMBL CCE38648 "unnamed protein product [Mycobacterium tuberculosis UT205]" 91.30 84 98.81 100.00 3.21e-53 GB AAK47635 "conserved hypothetical protein [Mycobacterium tuberculosis CDC1551]" 91.30 84 98.81 100.00 3.21e-53 GB ABQ75018 "putative glutaredoxin protein [Mycobacterium tuberculosis H37Ra]" 91.30 84 98.81 100.00 3.21e-53 GB ABR07546 "hypothetical glutaredoxin protein [Mycobacterium tuberculosis F11]" 91.30 84 98.81 100.00 3.21e-53 GB ACT26340 "glutaredoxin [Mycobacterium tuberculosis KZN 1435]" 91.30 84 98.81 100.00 3.21e-53 GB AEB05392 "glutaredoxin protein [Mycobacterium tuberculosis KZN 4207]" 91.30 84 98.81 100.00 3.21e-53 REF NP_856868 "glutaredoxin protein [Mycobacterium bovis AF2122/97]" 91.30 84 98.81 100.00 3.21e-53 REF WP_003416827 "MULTISPECIES: NrdH-redoxin [Mycobacterium]" 91.30 84 98.81 100.00 3.21e-53 REF WP_015291273 "NrdH-redoxin [Mycobacterium canettii]" 91.30 84 97.62 97.62 1.00e-51 REF WP_015294259 "NrdH-redoxin [Mycobacterium canettii]" 91.30 84 98.81 98.81 9.55e-53 REF WP_031679117 "NrdH-redoxin [Mycobacterium tuberculosis]" 91.30 84 97.62 98.81 1.06e-51 SP P9WN16 "RecName: Full=Putative glutaredoxin MT3292" 91.30 84 98.81 100.00 3.21e-53 SP P9WN17 "RecName: Full=Putative glutaredoxin Rv3198.1" 91.30 84 98.81 100.00 3.21e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $oxidized_Mrx1 'high GC Gram+' 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 $oxidized_Mrx1 'recombinant technology' . Escherichia coli . pET28a 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $oxidized_Mrx1 . mM 0.8 1.0 '[U-99% 13C; U-99% 15N]' H2O 90 % . . 'natural abundance' D2O 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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 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_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR Systems' _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR Systems' _Field_strength 800 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_HBCBCGCDHD_12 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHD _Sample_label $sample_1 save_ save_HBCBCGCDCEHE_13 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDCEHE _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' 0 . M pH 6.6 . pH pressure 1 . atm temperature 298 . 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' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' HBCBCGCDHD HBCBCGCDCEHE 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 'oxidized Mrx1' _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 2 2 VAL HA H 4.195 . 1 2 2 2 VAL HB H 2.034 . 1 3 2 2 VAL HG1 H 0.910 . 1 4 2 2 VAL HG2 H 0.910 . 1 5 2 2 VAL C C 175.805 . 1 6 2 2 VAL CA C 62.388 . 1 7 2 2 VAL CB C 32.777 . 1 8 2 2 VAL CG1 C 20.831 . 1 9 2 2 VAL CG2 C 20.831 . 1 10 3 3 THR H H 8.256 . 1 11 3 3 THR HA H 4.259 . 1 12 3 3 THR HB H 4.105 . 1 13 3 3 THR HG2 H 1.166 . 1 14 3 3 THR C C 173.761 . 1 15 3 3 THR CA C 61.673 . 1 16 3 3 THR CB C 69.846 . 1 17 3 3 THR CG2 C 21.597 . 1 18 3 3 THR N N 119.229 . 1 19 4 4 ALA H H 8.367 . 1 20 4 4 ALA HA H 4.154 . 1 21 4 4 ALA HB H 1.268 . 1 22 4 4 ALA C C 177.002 . 1 23 4 4 ALA CA C 52.159 . 1 24 4 4 ALA CB C 19.512 . 1 25 4 4 ALA N N 126.635 . 1 26 5 5 ALA H H 8.374 . 1 27 5 5 ALA HA H 4.267 . 1 28 5 5 ALA HB H 1.406 . 1 29 5 5 ALA C C 176.288 . 1 30 5 5 ALA CA C 52.894 . 1 31 5 5 ALA CB C 19.494 . 1 32 5 5 ALA N N 123.621 . 1 33 6 6 LEU H H 7.478 . 1 34 6 6 LEU HA H 4.648 . 1 35 6 6 LEU HB2 H 1.609 . 1 36 6 6 LEU HB3 H 1.237 . 1 37 6 6 LEU HG H 1.436 . 1 38 6 6 LEU HD1 H 0.668 . 2 39 6 6 LEU HD2 H 0.502 . 2 40 6 6 LEU C C 175.007 . 1 41 6 6 LEU CA C 54.263 . 1 42 6 6 LEU CB C 44.224 . 1 43 6 6 LEU CG C 27.584 . 1 44 6 6 LEU CD1 C 27.490 . 1 45 6 6 LEU CD2 C 26.625 . 1 46 6 6 LEU N N 115.731 . 1 47 7 7 THR H H 8.342 . 1 48 7 7 THR HA H 4.906 . 1 49 7 7 THR HB H 3.565 . 1 50 7 7 THR HG2 H 0.453 . 1 51 7 7 THR C C 172.657 . 1 52 7 7 THR CA C 61.586 . 1 53 7 7 THR CB C 70.917 . 1 54 7 7 THR CG2 C 20.840 . 1 55 7 7 THR N N 119.383 . 1 56 8 8 ILE H H 9.050 . 1 57 8 8 ILE HA H 4.575 . 1 58 8 8 ILE HB H 1.284 . 1 59 8 8 ILE HG12 H 1.277 . 2 60 8 8 ILE HG13 H 0.689 . 2 61 8 8 ILE HG2 H 0.522 . 1 62 8 8 ILE HD1 H 0.121 . 1 63 8 8 ILE C C 172.650 . 1 64 8 8 ILE CA C 59.206 . 1 65 8 8 ILE CB C 40.150 . 1 66 8 8 ILE CG1 C 27.534 . 1 67 8 8 ILE CG2 C 16.616 . 1 68 8 8 ILE CD1 C 13.569 . 1 69 8 8 ILE N N 124.711 . 1 70 9 9 TYR H H 9.094 . 1 71 9 9 TYR HA H 5.425 . 1 72 9 9 TYR HB2 H 2.832 . 1 73 9 9 TYR HB3 H 2.832 . 1 74 9 9 TYR HD1 H 6.914 . 1 75 9 9 TYR HD2 H 6.914 . 1 76 9 9 TYR HE1 H 6.619 . 1 77 9 9 TYR HE2 H 6.619 . 1 78 9 9 TYR C C 176.445 . 1 79 9 9 TYR CA C 57.397 . 1 80 9 9 TYR CB C 39.232 . 1 81 9 9 TYR CD1 C 132.809 . 1 82 9 9 TYR CD2 C 132.809 . 1 83 9 9 TYR CE1 C 117.338 . 1 84 9 9 TYR CE2 C 117.338 . 1 85 9 9 TYR N N 128.517 . 1 86 10 10 THR H H 8.824 . 1 87 10 10 THR HA H 4.778 . 1 88 10 10 THR HB H 4.209 . 1 89 10 10 THR HG2 H 0.896 . 1 90 10 10 THR C C 173.410 . 1 91 10 10 THR CA C 59.893 . 1 92 10 10 THR CB C 72.063 . 1 93 10 10 THR CG2 C 22.083 . 1 94 10 10 THR N N 112.214 . 1 95 11 11 THR H H 6.667 . 1 96 11 11 THR HA H 4.585 . 1 97 11 11 THR HB H 3.585 . 1 98 11 11 THR HG2 H 1.035 . 1 99 11 11 THR C C 176.335 . 1 100 11 11 THR CA C 60.389 . 1 101 11 11 THR CB C 72.584 . 1 102 11 11 THR CG2 C 22.959 . 1 103 11 11 THR N N 103.866 . 1 104 12 12 SER H H 9.561 . 1 105 12 12 SER HA H 4.134 . 1 106 12 12 SER HB2 H 3.922 . 1 107 12 12 SER HB3 H 3.922 . 1 108 12 12 SER C C 174.863 . 1 109 12 12 SER CA C 61.183 . 1 110 12 12 SER CB C 62.845 . 1 111 12 12 SER N N 116.991 . 1 112 13 13 TRP H H 6.996 . 1 113 13 13 TRP HA H 4.775 . 1 114 13 13 TRP HB2 H 3.550 . 1 115 13 13 TRP HB3 H 3.207 . 1 116 13 13 TRP HD1 H 7.320 . 1 117 13 13 TRP HE1 H 10.891 . 1 118 13 13 TRP HE3 H 7.558 . 1 119 13 13 TRP HZ2 H 7.580 . 1 120 13 13 TRP HZ3 H 7.197 . 1 121 13 13 TRP HH2 H 7.301 . 1 122 13 13 TRP C C 175.144 . 1 123 13 13 TRP CA C 54.555 . 1 124 13 13 TRP CB C 28.292 . 1 125 13 13 TRP CD1 C 128.724 . 1 126 13 13 TRP CE3 C 121.497 . 1 127 13 13 TRP CZ2 C 114.919 . 1 128 13 13 TRP CZ3 C 122.365 . 1 129 13 13 TRP CH2 C 124.997 . 1 130 13 13 TRP N N 117.675 . 1 131 13 13 TRP NE1 N 132.135 . 1 132 14 14 CYS H H 6.755 . 1 133 14 14 CYS HA H 4.498 . 1 134 14 14 CYS HB2 H 3.570 . 1 135 14 14 CYS HB3 H 3.050 . 1 136 14 14 CYS CA C 53.859 . 1 137 14 14 CYS CB C 44.419 . 1 138 14 14 CYS N N 120.513 . 1 139 16 16 TYR HA H 4.377 . 1 140 16 16 TYR HB2 H 3.216 . 1 141 16 16 TYR HB3 H 2.982 . 1 142 16 16 TYR HD1 H 7.151 . 1 143 16 16 TYR HD2 H 7.151 . 1 144 16 16 TYR HE1 H 6.744 . 1 145 16 16 TYR HE2 H 6.744 . 1 146 16 16 TYR C C 177.495 . 1 147 16 16 TYR CA C 60.662 . 1 148 16 16 TYR CB C 37.852 . 1 149 16 16 TYR CD1 C 132.978 . 1 150 16 16 TYR CD2 C 132.978 . 1 151 16 16 TYR CE1 C 117.519 . 1 152 16 16 TYR CE2 C 117.519 . 1 153 17 17 CYS H H 8.495 . 1 154 17 17 CYS HA H 3.923 . 1 155 17 17 CYS HB2 H 4.058 . 1 156 17 17 CYS HB3 H 2.581 . 1 157 17 17 CYS C C 174.680 . 1 158 17 17 CYS CA C 65.302 . 1 159 17 17 CYS CB C 33.986 . 1 160 17 17 CYS N N 114.160 . 1 161 18 18 LEU H H 7.311 . 1 162 18 18 LEU HA H 4.031 . 1 163 18 18 LEU HB2 H 1.853 . 1 164 18 18 LEU HB3 H 1.853 . 1 165 18 18 LEU HG H 1.706 . 1 166 18 18 LEU HD1 H 0.966 . 2 167 18 18 LEU HD2 H 0.917 . 2 168 18 18 LEU C C 179.001 . 1 169 18 18 LEU CA C 58.234 . 1 170 18 18 LEU CB C 41.205 . 1 171 18 18 LEU CG C 27.044 . 1 172 18 18 LEU CD1 C 23.991 . 1 173 18 18 LEU CD2 C 23.991 . 1 174 18 18 LEU N N 119.295 . 1 175 19 19 ARG H H 7.469 . 1 176 19 19 ARG HA H 3.998 . 1 177 19 19 ARG HB2 H 1.882 . 1 178 19 19 ARG HB3 H 1.882 . 1 179 19 19 ARG HG2 H 1.734 . 2 180 19 19 ARG HG3 H 1.658 . 2 181 19 19 ARG HD2 H 3.229 . 2 182 19 19 ARG HD3 H 3.229 . 2 183 19 19 ARG C C 178.949 . 1 184 19 19 ARG CA C 59.597 . 1 185 19 19 ARG CB C 30.006 . 1 186 19 19 ARG CG C 27.583 . 1 187 19 19 ARG CD C 43.555 . 1 188 19 19 ARG N N 119.771 . 1 189 20 20 LEU H H 8.150 . 1 190 20 20 LEU HA H 4.097 . 1 191 20 20 LEU HB2 H 1.462 . 1 192 20 20 LEU HB3 H 1.228 . 1 193 20 20 LEU HG H 1.166 . 1 194 20 20 LEU HD1 H 0.792 . 2 195 20 20 LEU HD2 H 0.654 . 2 196 20 20 LEU C C 177.928 . 1 197 20 20 LEU CA C 57.757 . 1 198 20 20 LEU CB C 40.940 . 1 199 20 20 LEU CG C 26.042 . 1 200 20 20 LEU CD1 C 21.409 . 1 201 20 20 LEU CD2 C 26.042 . 1 202 20 20 LEU N N 120.802 . 1 203 21 21 LYS H H 7.854 . 1 204 21 21 LYS HA H 3.280 . 1 205 21 21 LYS HB2 H 1.838 . 1 206 21 21 LYS HB3 H 1.838 . 1 207 21 21 LYS HG2 H 1.339 . 2 208 21 21 LYS HG3 H 0.820 . 2 209 21 21 LYS HD2 H 1.554 . 2 210 21 21 LYS HD3 H 1.485 . 2 211 21 21 LYS C C 178.851 . 1 212 21 21 LYS CA C 61.353 . 1 213 21 21 LYS CB C 31.698 . 1 214 21 21 LYS CG C 25.958 . 1 215 21 21 LYS CD C 29.218 . 1 216 21 21 LYS CE C 40.812 . 1 217 21 21 LYS N N 117.910 . 1 218 22 22 THR H H 8.125 . 1 219 22 22 THR HA H 3.889 . 1 220 22 22 THR HB H 4.239 . 1 221 22 22 THR HG2 H 1.270 . 1 222 22 22 THR C C 176.571 . 1 223 22 22 THR CA C 66.849 . 1 224 22 22 THR CB C 68.793 . 1 225 22 22 THR CG2 C 21.442 . 1 226 22 22 THR N N 115.451 . 1 227 23 23 ALA H H 7.892 . 1 228 23 23 ALA HA H 4.274 . 1 229 23 23 ALA HB H 1.483 . 1 230 23 23 ALA C C 180.948 . 1 231 23 23 ALA CA C 55.003 . 1 232 23 23 ALA CB C 18.842 . 1 233 23 23 ALA N N 125.218 . 1 234 24 24 LEU H H 8.775 . 1 235 24 24 LEU HA H 4.018 . 1 236 24 24 LEU HB2 H 2.029 . 1 237 24 24 LEU HB3 H 1.568 . 1 238 24 24 LEU HG H 1.942 . 1 239 24 24 LEU HD1 H 0.723 . 2 240 24 24 LEU HD2 H 0.412 . 2 241 24 24 LEU C C 179.738 . 1 242 24 24 LEU CA C 58.807 . 1 243 24 24 LEU CB C 39.814 . 1 244 24 24 LEU CG C 26.226 . 1 245 24 24 LEU CD1 C 22.148 . 1 246 24 24 LEU CD2 C 26.226 . 1 247 24 24 LEU N N 120.007 . 1 248 25 25 THR H H 8.636 . 1 249 25 25 THR HA H 4.175 . 1 250 25 25 THR HB H 4.296 . 1 251 25 25 THR HG2 H 1.291 . 1 252 25 25 THR C C 178.539 . 1 253 25 25 THR CA C 67.138 . 1 254 25 25 THR CB C 68.679 . 1 255 25 25 THR CG2 C 22.027 . 1 256 25 25 THR N N 118.777 . 1 257 26 26 ALA H H 8.357 . 1 258 26 26 ALA HA H 4.188 . 1 259 26 26 ALA HB H 1.536 . 1 260 26 26 ALA C C 178.536 . 1 261 26 26 ALA CA C 55.134 . 1 262 26 26 ALA CB C 17.887 . 1 263 26 26 ALA N N 126.122 . 1 264 27 27 ASN H H 7.456 . 1 265 27 27 ASN HA H 4.697 . 1 266 27 27 ASN HB2 H 2.931 . 1 267 27 27 ASN HB3 H 2.609 . 1 268 27 27 ASN HD21 H 7.627 . 1 269 27 27 ASN HD22 H 7.323 . 1 270 27 27 ASN C C 172.751 . 1 271 27 27 ASN CA C 53.712 . 1 272 27 27 ASN CB C 40.648 . 1 273 27 27 ASN N N 114.755 . 1 274 27 27 ASN ND2 N 113.923 . 1 275 28 28 ARG H H 8.183 . 1 276 28 28 ARG HA H 3.934 . 1 277 28 28 ARG HB2 H 2.066 . 1 278 28 28 ARG HB3 H 1.998 . 1 279 28 28 ARG HG2 H 1.575 . 2 280 28 28 ARG HG3 H 1.575 . 2 281 28 28 ARG HD2 H 3.208 . 2 282 28 28 ARG HD3 H 3.208 . 2 283 28 28 ARG C C 175.075 . 1 284 28 28 ARG CA C 57.091 . 1 285 28 28 ARG CB C 26.393 . 1 286 28 28 ARG CG C 27.541 . 1 287 28 28 ARG CD C 43.377 . 1 288 28 28 ARG N N 115.444 . 1 289 29 29 ILE H H 8.004 . 1 290 29 29 ILE HA H 4.079 . 1 291 29 29 ILE HB H 1.650 . 1 292 29 29 ILE HG12 H 1.512 . 1 293 29 29 ILE HG13 H 0.966 . 1 294 29 29 ILE HG2 H 0.827 . 1 295 29 29 ILE HD1 H 0.786 . 1 296 29 29 ILE C C 175.050 . 1 297 29 29 ILE CA C 60.664 . 1 298 29 29 ILE CB C 38.695 . 1 299 29 29 ILE CG1 C 27.271 . 1 300 29 29 ILE CG2 C 18.020 . 1 301 29 29 ILE CD1 C 13.797 . 1 302 29 29 ILE N N 120.976 . 1 303 30 30 ALA H H 8.329 . 1 304 30 30 ALA HA H 4.168 . 1 305 30 30 ALA HB H 1.292 . 1 306 30 30 ALA C C 176.360 . 1 307 30 30 ALA CA C 51.819 . 1 308 30 30 ALA CB C 19.641 . 1 309 30 30 ALA N N 131.099 . 1 310 31 31 TYR H H 7.509 . 1 311 31 31 TYR HA H 5.133 . 1 312 31 31 TYR HB2 H 2.625 . 1 313 31 31 TYR HB3 H 2.625 . 1 314 31 31 TYR HD1 H 6.664 . 1 315 31 31 TYR HD2 H 6.664 . 1 316 31 31 TYR HE1 H 6.718 . 1 317 31 31 TYR HE2 H 6.718 . 1 318 31 31 TYR C C 173.470 . 1 319 31 31 TYR CA C 55.522 . 1 320 31 31 TYR CB C 41.184 . 1 321 31 31 TYR CD1 C 134.207 . 1 322 31 31 TYR CD2 C 134.207 . 1 323 31 31 TYR CE1 C 117.397 . 1 324 31 31 TYR CE2 C 117.397 . 1 325 31 31 TYR N N 114.363 . 1 326 32 32 ASP H H 8.517 . 1 327 32 32 ASP HA H 4.926 . 1 328 32 32 ASP HB2 H 2.487 . 1 329 32 32 ASP HB3 H 2.487 . 1 330 32 32 ASP C C 174.611 . 1 331 32 32 ASP CA C 52.875 . 1 332 32 32 ASP CB C 42.843 . 1 333 32 32 ASP N N 120.754 . 1 334 33 33 GLU H H 8.836 . 1 335 33 33 GLU HA H 5.205 . 1 336 33 33 GLU HB2 H 1.994 . 1 337 33 33 GLU HB3 H 1.687 . 1 338 33 33 GLU HG2 H 1.990 . 2 339 33 33 GLU HG3 H 1.990 . 2 340 33 33 GLU C C 175.049 . 1 341 33 33 GLU CA C 54.489 . 1 342 33 33 GLU CB C 32.425 . 1 343 33 33 GLU CG C 35.945 . 1 344 33 33 GLU N N 124.650 . 1 345 34 34 VAL H H 8.615 . 1 346 34 34 VAL HA H 4.062 . 1 347 34 34 VAL HB H 1.612 . 1 348 34 34 VAL HG1 H 0.592 . 2 349 34 34 VAL HG2 H 0.848 . 2 350 34 34 VAL C C 173.620 . 1 351 34 34 VAL CA C 61.427 . 1 352 34 34 VAL CB C 34.690 . 1 353 34 34 VAL CG1 C 20.690 . 1 354 34 34 VAL CG2 C 21.140 . 1 355 34 34 VAL N N 128.112 . 1 356 35 35 ASP H H 8.458 . 1 357 35 35 ASP HA H 4.937 . 1 358 35 35 ASP HB2 H 2.807 . 1 359 35 35 ASP HB3 H 2.390 . 1 360 35 35 ASP C C 179.260 . 1 361 35 35 ASP CA C 61.428 . 1 362 35 35 ASP CB C 41.858 . 1 363 35 35 ASP N N 127.319 . 1 364 36 36 ILE H H 8.833 . 1 365 36 36 ILE HA H 4.360 . 1 366 36 36 ILE HB H 1.998 . 1 367 36 36 ILE HG12 H 1.249 . 1 368 36 36 ILE HG13 H 1.146 . 1 369 36 36 ILE HG2 H 1.146 . 1 370 36 36 ILE HD1 H 0.737 . 1 371 36 36 ILE C C 176.943 . 1 372 36 36 ILE CA C 63.681 . 1 373 36 36 ILE CB C 37.637 . 1 374 36 36 ILE CG1 C 26.310 . 1 375 36 36 ILE CG2 C 19.835 . 1 376 36 36 ILE CD1 C 15.211 . 1 377 36 36 ILE N N 119.537 . 1 378 37 37 GLU H H 8.815 . 1 379 37 37 GLU HA H 4.131 . 1 380 37 37 GLU HB2 H 2.081 . 1 381 37 37 GLU HB3 H 1.898 . 1 382 37 37 GLU HG2 H 2.412 . 2 383 37 37 GLU HG3 H 2.412 . 2 384 37 37 GLU C C 177.224 . 1 385 37 37 GLU CA C 58.503 . 1 386 37 37 GLU CB C 29.312 . 1 387 37 37 GLU CG C 37.683 . 1 388 37 37 GLU N N 122.074 . 1 389 38 38 HIS H H 7.661 . 1 390 38 38 HIS HA H 4.846 . 1 391 38 38 HIS HB2 H 3.489 . 1 392 38 38 HIS HB3 H 2.890 . 1 393 38 38 HIS HD2 H 7.092 . 1 394 38 38 HIS C C 174.168 . 1 395 38 38 HIS CA C 55.189 . 1 396 38 38 HIS CB C 30.936 . 1 397 38 38 HIS CD2 C 120.148 . 1 398 38 38 HIS N N 114.611 . 1 399 39 39 ASN H H 7.095 . 1 400 39 39 ASN HA H 4.900 . 1 401 39 39 ASN HB2 H 2.886 . 1 402 39 39 ASN HB3 H 2.733 . 1 403 39 39 ASN HD21 H 7.847 . 1 404 39 39 ASN HD22 H 7.016 . 1 405 39 39 ASN C C 173.626 . 1 406 39 39 ASN CA C 52.634 . 1 407 39 39 ASN CB C 39.436 . 1 408 39 39 ASN N N 117.944 . 1 409 39 39 ASN ND2 N 113.424 . 1 410 40 40 ARG H H 8.750 . 1 411 40 40 ARG HA H 4.142 . 1 412 40 40 ARG HB2 H 1.877 . 1 413 40 40 ARG HB3 H 1.877 . 1 414 40 40 ARG HG2 H 1.727 . 2 415 40 40 ARG HG3 H 1.665 . 2 416 40 40 ARG HD2 H 3.222 . 2 417 40 40 ARG HD3 H 3.222 . 2 418 40 40 ARG C C 178.292 . 1 419 40 40 ARG CA C 59.371 . 1 420 40 40 ARG CB C 29.919 . 1 421 40 40 ARG CG C 27.165 . 1 422 40 40 ARG CD C 43.208 . 1 423 40 40 ARG N N 126.603 . 1 424 41 41 ALA H H 8.460 . 1 425 41 41 ALA HA H 4.202 . 1 426 41 41 ALA HB H 1.485 . 1 427 41 41 ALA C C 181.236 . 1 428 41 41 ALA CA C 55.076 . 1 429 41 41 ALA CB C 17.795 . 1 430 41 41 ALA N N 122.148 . 1 431 42 42 ALA H H 7.973 . 1 432 42 42 ALA HA H 4.224 . 1 433 42 42 ALA HB H 1.601 . 1 434 42 42 ALA C C 178.949 . 1 435 42 42 ALA CA C 54.423 . 1 436 42 42 ALA CB C 19.786 . 1 437 42 42 ALA N N 122.394 . 1 438 43 43 ALA H H 8.170 . 1 439 43 43 ALA HA H 3.788 . 1 440 43 43 ALA HB H 1.671 . 1 441 43 43 ALA C C 179.994 . 1 442 43 43 ALA CA C 56.189 . 1 443 43 43 ALA CB C 18.033 . 1 444 43 43 ALA N N 120.965 . 1 445 44 44 GLU H H 8.240 . 1 446 44 44 GLU HA H 3.953 . 1 447 44 44 GLU HB2 H 2.150 . 1 448 44 44 GLU HB3 H 2.080 . 1 449 44 44 GLU HG2 H 2.454 . 2 450 44 44 GLU HG3 H 2.267 . 2 451 44 44 GLU C C 179.698 . 1 452 44 44 GLU CA C 58.934 . 1 453 44 44 GLU CB C 29.126 . 1 454 44 44 GLU CG C 36.533 . 1 455 44 44 GLU N N 117.052 . 1 456 45 45 PHE H H 8.068 . 1 457 45 45 PHE HA H 4.232 . 1 458 45 45 PHE HB2 H 3.259 . 1 459 45 45 PHE HB3 H 3.011 . 1 460 45 45 PHE HD1 H 6.819 . 1 461 45 45 PHE HD2 H 6.819 . 1 462 45 45 PHE HE1 H 7.059 . 1 463 45 45 PHE HE2 H 7.059 . 1 464 45 45 PHE HZ H 7.085 . 1 465 45 45 PHE C C 177.994 . 1 466 45 45 PHE CA C 61.170 . 1 467 45 45 PHE CB C 38.225 . 1 468 45 45 PHE CD1 C 131.603 . 1 469 45 45 PHE CD2 C 131.603 . 1 470 45 45 PHE CE1 C 131.032 . 1 471 45 45 PHE CE2 C 131.032 . 1 472 45 45 PHE CZ C 129.890 . 1 473 45 45 PHE N N 122.282 . 1 474 46 46 VAL H H 8.363 . 1 475 46 46 VAL HA H 2.908 . 1 476 46 46 VAL HB H 1.911 . 1 477 46 46 VAL HG1 H 0.661 . 2 478 46 46 VAL HG2 H 0.779 . 2 479 46 46 VAL C C 178.852 . 1 480 46 46 VAL CA C 67.186 . 1 481 46 46 VAL CB C 31.143 . 1 482 46 46 VAL CG1 C 22.501 . 1 483 46 46 VAL CG2 C 25.150 . 1 484 46 46 VAL N N 120.442 . 1 485 47 47 GLY H H 8.187 . 1 486 47 47 GLY HA2 H 3.833 . 1 487 47 47 GLY HA3 H 3.614 . 1 488 47 47 GLY C C 176.759 . 1 489 47 47 GLY CA C 46.690 . 1 490 47 47 GLY N N 105.864 . 1 491 48 48 SER H H 8.045 . 1 492 48 48 SER HA H 4.201 . 1 493 48 48 SER HB2 H 3.943 . 1 494 48 48 SER HB3 H 3.943 . 1 495 48 48 SER C C 176.571 . 1 496 48 48 SER CA C 61.440 . 1 497 48 48 SER CB C 62.661 . 1 498 48 48 SER N N 118.796 . 1 499 49 49 VAL H H 7.040 . 1 500 49 49 VAL HA H 4.356 . 1 501 49 49 VAL HB H 2.154 . 1 502 49 49 VAL HG1 H 0.495 . 2 503 49 49 VAL HG2 H 0.522 . 2 504 49 49 VAL C C 175.807 . 1 505 49 49 VAL CA C 62.064 . 1 506 49 49 VAL CB C 31.110 . 1 507 49 49 VAL CG1 C 18.911 . 1 508 49 49 VAL CG2 C 21.466 . 1 509 49 49 VAL N N 114.967 . 1 510 50 50 ASN H H 7.364 . 1 511 50 50 ASN HA H 5.134 . 1 512 50 50 ASN HB2 H 3.299 . 1 513 50 50 ASN HB3 H 3.131 . 1 514 50 50 ASN HD21 H 7.265 . 1 515 50 50 ASN HD22 H 6.739 . 1 516 50 50 ASN C C 176.473 . 1 517 50 50 ASN CA C 53.454 . 1 518 50 50 ASN CB C 40.815 . 1 519 50 50 ASN N N 119.765 . 1 520 50 50 ASN ND2 N 117.230 . 1 521 51 51 GLY H H 8.546 . 1 522 51 51 GLY HA2 H 3.884 . 1 523 51 51 GLY HA3 H 3.884 . 1 524 51 51 GLY C C 174.967 . 1 525 51 51 GLY CA C 47.543 . 1 526 51 51 GLY N N 110.407 . 1 527 52 52 GLY H H 8.810 . 1 528 52 52 GLY HA2 H 4.318 . 1 529 52 52 GLY HA3 H 3.375 . 1 530 52 52 GLY C C 174.134 . 1 531 52 52 GLY CA C 44.424 . 1 532 52 52 GLY N N 106.482 . 1 533 53 53 ASN H H 7.330 . 1 534 53 53 ASN HA H 4.738 . 1 535 53 53 ASN HB2 H 2.775 . 1 536 53 53 ASN HB3 H 2.607 . 1 537 53 53 ASN HD21 H 7.589 . 1 538 53 53 ASN HD22 H 7.023 . 1 539 53 53 ASN C C 174.828 . 1 540 53 53 ASN CA C 52.654 . 1 541 53 53 ASN CB C 40.237 . 1 542 53 53 ASN N N 119.129 . 1 543 53 53 ASN ND2 N 114.974 . 1 544 54 54 ARG H H 8.826 . 1 545 54 54 ARG HA H 4.134 . 1 546 54 54 ARG HB2 H 1.693 . 1 547 54 54 ARG HB3 H 1.693 . 1 548 54 54 ARG HG2 H 1.838 . 2 549 54 54 ARG HG3 H 1.838 . 2 550 54 54 ARG HD2 H 3.222 . 2 551 54 54 ARG HD3 H 3.077 . 2 552 54 54 ARG C C 174.863 . 1 553 54 54 ARG CA C 55.132 . 1 554 54 54 ARG CB C 27.409 . 1 555 54 54 ARG CG C 28.012 . 1 556 54 54 ARG CD C 43.939 . 1 557 54 54 ARG N N 125.094 . 1 558 55 55 THR H H 6.994 . 1 559 55 55 THR HA H 4.020 . 1 560 55 55 THR HB H 3.507 . 1 561 55 55 THR HG2 H 0.993 . 1 562 55 55 THR C C 172.459 . 1 563 55 55 THR CA C 63.451 . 1 564 55 55 THR CB C 69.158 . 1 565 55 55 THR CG2 C 22.704 . 1 566 55 55 THR N N 117.920 . 1 567 56 56 VAL H H 8.172 . 1 568 56 56 VAL HA H 4.735 . 1 569 56 56 VAL HB H 2.206 . 1 570 56 56 VAL HG1 H 0.768 . 1 571 56 56 VAL HG2 H 0.971 . 1 572 56 56 VAL CA C 56.872 . 1 573 56 56 VAL CB C 34.378 . 1 574 56 56 VAL CG1 C 23.073 . 2 575 56 56 VAL CG2 C 17.820 . 1 576 56 56 VAL N N 117.300 . 1 577 57 57 PRO HA H 5.350 . 1 578 57 57 PRO HB2 H 2.284 . 1 579 57 57 PRO HB3 H 1.626 . 1 580 57 57 PRO HG2 H 2.191 . 2 581 57 57 PRO HG3 H 1.921 . 2 582 57 57 PRO HD2 H 4.212 . 2 583 57 57 PRO HD3 H 3.409 . 2 584 57 57 PRO C C 176.879 . 1 585 57 57 PRO CA C 62.246 . 1 586 57 57 PRO CB C 34.293 . 1 587 57 57 PRO CG C 25.898 . 1 588 57 57 PRO CD C 50.112 . 1 589 58 58 THR H H 7.948 . 1 590 58 58 THR HA H 5.042 . 1 591 58 58 THR HB H 3.939 . 1 592 58 58 THR HG2 H 1.132 . 1 593 58 58 THR C C 172.321 . 1 594 58 58 THR CA C 63.449 . 1 595 58 58 THR CB C 71.892 . 1 596 58 58 THR CG2 C 20.770 . 1 597 58 58 THR N N 120.440 . 1 598 59 59 VAL H H 9.428 . 1 599 59 59 VAL HA H 5.095 . 1 600 59 59 VAL HB H 1.827 . 1 601 59 59 VAL HG1 H 0.322 . 1 602 59 59 VAL HG2 H 0.709 . 1 603 59 59 VAL C C 173.176 . 1 604 59 59 VAL CA C 60.133 . 1 605 59 59 VAL CB C 34.117 . 1 606 59 59 VAL CG1 C 22.800 . 1 607 59 59 VAL CG2 C 22.210 . 1 608 59 59 VAL N N 126.444 . 1 609 60 60 LYS H H 9.214 . 1 610 60 60 LYS HA H 5.379 . 1 611 60 60 LYS HB2 H 1.857 . 1 612 60 60 LYS HB3 H 1.710 . 1 613 60 60 LYS HG2 H 1.637 . 2 614 60 60 LYS HG3 H 1.637 . 2 615 60 60 LYS HD2 H 1.519 . 2 616 60 60 LYS HD3 H 1.519 . 2 617 60 60 LYS HE2 H 2.897 . 2 618 60 60 LYS HE3 H 2.800 . 2 619 60 60 LYS C C 175.404 . 1 620 60 60 LYS CA C 54.611 . 1 621 60 60 LYS CB C 37.601 . 1 622 60 60 LYS CG C 24.299 . 1 623 60 60 LYS CD C 29.486 . 1 624 60 60 LYS CE C 41.501 . 1 625 60 60 LYS N N 126.183 . 1 626 61 61 PHE H H 9.069 . 1 627 61 61 PHE HA H 4.736 . 1 628 61 61 PHE HB2 H 3.325 . 1 629 61 61 PHE HB3 H 3.113 . 1 630 61 61 PHE HD1 H 7.411 . 1 631 61 61 PHE HD2 H 7.411 . 1 632 61 61 PHE HE1 H 7.145 . 1 633 61 61 PHE HE2 H 7.145 . 1 634 61 61 PHE HZ H 7.022 . 1 635 61 61 PHE C C 178.102 . 1 636 61 61 PHE CA C 58.048 . 1 637 61 61 PHE CB C 41.221 . 1 638 61 61 PHE CD1 C 132.950 . 1 639 61 61 PHE CD2 C 132.950 . 1 640 61 61 PHE CE1 C 130.706 . 1 641 61 61 PHE CE2 C 130.706 . 1 642 61 61 PHE CZ C 128.364 . 1 643 61 61 PHE N N 126.709 . 1 644 62 62 ALA H H 9.728 . 1 645 62 62 ALA HA H 4.134 . 1 646 62 62 ALA HB H 1.542 . 1 647 62 62 ALA C C 177.754 . 1 648 62 62 ALA CA C 54.940 . 1 649 62 62 ALA CB C 19.243 . 1 650 62 62 ALA N N 123.358 . 1 651 63 63 ASP H H 7.675 . 1 652 63 63 ASP HA H 4.586 . 1 653 63 63 ASP HB2 H 3.127 . 1 654 63 63 ASP HB3 H 2.557 . 1 655 63 63 ASP C C 177.032 . 1 656 63 63 ASP CA C 53.141 . 1 657 63 63 ASP CB C 40.040 . 1 658 63 63 ASP N N 113.412 . 1 659 64 64 GLY H H 8.361 . 1 660 64 64 GLY HA2 H 4.435 . 1 661 64 64 GLY HA3 H 3.557 . 1 662 64 64 GLY C C 173.680 . 1 663 64 64 GLY CA C 45.328 . 1 664 64 64 GLY N N 109.285 . 1 665 65 65 SER H H 8.287 . 1 666 65 65 SER HA H 4.567 . 1 667 65 65 SER HB2 H 4.142 . 1 668 65 65 SER HB3 H 3.945 . 1 669 65 65 SER C C 173.595 . 1 670 65 65 SER CA C 58.964 . 1 671 65 65 SER CB C 64.637 . 1 672 65 65 SER N N 117.733 . 1 673 66 66 THR H H 8.221 . 1 674 66 66 THR HA H 6.250 . 1 675 66 66 THR HB H 4.154 . 1 676 66 66 THR HG2 H 1.332 . 1 677 66 66 THR C C 175.730 . 1 678 66 66 THR CA C 59.494 . 1 679 66 66 THR CB C 73.049 . 1 680 66 66 THR CG2 C 21.524 . 1 681 66 66 THR N N 106.725 . 1 682 67 67 LEU H H 8.763 . 1 683 67 67 LEU HA H 4.868 . 1 684 67 67 LEU HB2 H 1.566 . 1 685 67 67 LEU HB3 H 1.566 . 1 686 67 67 LEU HG H 1.775 . 1 687 67 67 LEU HD1 H 1.139 . 2 688 67 67 LEU HD2 H 0.910 . 2 689 67 67 LEU C C 176.030 . 1 690 67 67 LEU CA C 54.768 . 1 691 67 67 LEU CB C 47.406 . 1 692 67 67 LEU CG C 26.157 . 1 693 67 67 LEU CD1 C 22.697 . 1 694 67 67 LEU CD2 C 22.697 . 1 695 67 67 LEU N N 117.517 . 1 696 68 68 THR H H 9.226 . 1 697 68 68 THR HA H 4.616 . 1 698 68 68 THR HB H 3.974 . 1 699 68 68 THR HG2 H 1.118 . 1 700 68 68 THR C C 173.201 . 1 701 68 68 THR CA C 62.802 . 1 702 68 68 THR CB C 69.226 . 1 703 68 68 THR CG2 C 22.199 . 1 704 68 68 THR N N 120.988 . 1 705 69 69 ASN H H 9.097 . 1 706 69 69 ASN HA H 4.290 . 1 707 69 69 ASN HB2 H 3.110 . 1 708 69 69 ASN HB3 H 2.229 . 1 709 69 69 ASN HD21 H 7.268 . 1 710 69 69 ASN HD22 H 5.740 . 1 711 69 69 ASN CA C 54.466 . 1 712 69 69 ASN CB C 38.731 . 1 713 69 69 ASN N N 122.679 . 1 714 69 69 ASN ND2 N 108.710 . 1 715 70 70 PRO HA H 4.869 . 1 716 70 70 PRO HB2 H 2.270 . 1 717 70 70 PRO HB3 H 2.087 . 1 718 70 70 PRO HG2 H 1.859 . 2 719 70 70 PRO HG3 H 1.595 . 2 720 70 70 PRO HD2 H 3.285 . 2 721 70 70 PRO HD3 H 3.285 . 2 722 70 70 PRO C C 177.239 . 1 723 70 70 PRO CA C 63.057 . 1 724 70 70 PRO CB C 32.153 . 1 725 70 70 PRO CG C 27.349 . 1 726 70 70 PRO CD C 49.914 . 1 727 71 71 SER H H 8.932 . 1 728 71 71 SER HA H 4.620 . 1 729 71 71 SER HB2 H 4.418 . 1 730 71 71 SER HB3 H 4.023 . 1 731 71 71 SER C C 175.966 . 1 732 71 71 SER CA C 56.624 . 1 733 71 71 SER CB C 65.562 . 1 734 71 71 SER N N 115.373 . 1 735 72 72 ALA H H 9.235 . 1 736 72 72 ALA HA H 3.763 . 1 737 72 72 ALA HB H 1.326 . 1 738 72 72 ALA C C 179.550 . 1 739 72 72 ALA CA C 55.970 . 1 740 72 72 ALA CB C 17.873 . 1 741 72 72 ALA N N 124.008 . 1 742 73 73 ASP H H 8.277 . 1 743 73 73 ASP HA H 4.330 . 1 744 73 73 ASP HB2 H 2.579 . 1 745 73 73 ASP HB3 H 2.579 . 1 746 73 73 ASP C C 179.219 . 1 747 73 73 ASP CA C 57.583 . 1 748 73 73 ASP CB C 40.300 . 1 749 73 73 ASP N N 116.584 . 1 750 74 74 GLU H H 7.925 . 1 751 74 74 GLU HA H 4.015 . 1 752 74 74 GLU HB2 H 2.420 . 1 753 74 74 GLU HB3 H 1.920 . 1 754 74 74 GLU HG2 H 2.334 . 1 755 74 74 GLU HG3 H 2.290 . 1 756 74 74 GLU C C 180.045 . 1 757 74 74 GLU CA C 59.199 . 1 758 74 74 GLU CB C 30.074 . 1 759 74 74 GLU CG C 37.570 . 1 760 74 74 GLU N N 122.057 . 1 761 75 75 VAL H H 7.885 . 1 762 75 75 VAL HA H 3.681 . 1 763 75 75 VAL HB H 2.352 . 1 764 75 75 VAL HG1 H 1.035 . 2 765 75 75 VAL HG2 H 1.076 . 2 766 75 75 VAL C C 177.008 . 1 767 75 75 VAL CA C 67.172 . 1 768 75 75 VAL CB C 31.237 . 1 769 75 75 VAL CG1 C 22.467 . 1 770 75 75 VAL CG2 C 23.628 . 1 771 75 75 VAL N N 120.141 . 1 772 76 76 LYS H H 8.298 . 1 773 76 76 LYS HA H 3.827 . 1 774 76 76 LYS HB2 H 1.935 . 1 775 76 76 LYS HB3 H 1.789 . 1 776 76 76 LYS HG2 H 1.540 . 2 777 76 76 LYS HG3 H 1.443 . 2 778 76 76 LYS HD2 H 1.637 . 2 779 76 76 LYS HD3 H 1.637 . 2 780 76 76 LYS HE2 H 2.883 . 2 781 76 76 LYS HE3 H 2.883 . 2 782 76 76 LYS C C 178.105 . 1 783 76 76 LYS CA C 60.397 . 1 784 76 76 LYS CB C 32.405 . 1 785 76 76 LYS CG C 25.339 . 1 786 76 76 LYS CD C 29.515 . 1 787 76 76 LYS CE C 41.828 . 1 788 76 76 LYS N N 118.715 . 1 789 77 77 ALA H H 7.985 . 1 790 77 77 ALA HA H 4.031 . 1 791 77 77 ALA HB H 1.422 . 1 792 77 77 ALA C C 180.450 . 1 793 77 77 ALA CA C 54.820 . 1 794 77 77 ALA CB C 18.200 . 1 795 77 77 ALA N N 118.993 . 1 796 78 78 LYS H H 7.480 . 1 797 78 78 LYS HA H 3.975 . 1 798 78 78 LYS HB2 H 1.528 . 1 799 78 78 LYS HB3 H 1.528 . 1 800 78 78 LYS HG2 H 0.550 . 2 801 78 78 LYS HG3 H -0.038 . 2 802 78 78 LYS HD2 H 1.291 . 2 803 78 78 LYS HD3 H 1.000 . 2 804 78 78 LYS HE2 H 2.385 . 2 805 78 78 LYS HE3 H 2.274 . 2 806 78 78 LYS C C 177.949 . 1 807 78 78 LYS CA C 58.079 . 1 808 78 78 LYS CB C 31.342 . 1 809 78 78 LYS CG C 23.386 . 1 810 78 78 LYS CD C 27.599 . 1 811 78 78 LYS CE C 42.276 . 1 812 78 78 LYS N N 119.952 . 1 813 79 79 LEU H H 8.075 . 1 814 79 79 LEU HA H 4.036 . 1 815 79 79 LEU HB2 H 2.070 . 1 816 79 79 LEU HB3 H 1.587 . 1 817 79 79 LEU HG H 2.066 . 1 818 79 79 LEU HD1 H 1.118 . 2 819 79 79 LEU HD2 H 1.000 . 2 820 79 79 LEU C C 180.234 . 1 821 79 79 LEU CA C 58.096 . 1 822 79 79 LEU CB C 41.776 . 1 823 79 79 LEU CG C 26.420 . 1 824 79 79 LEU CD1 C 23.956 . 1 825 79 79 LEU CD2 C 26.420 . 1 826 79 79 LEU N N 118.729 . 1 827 80 80 VAL H H 7.867 . 1 828 80 80 VAL HA H 3.733 . 1 829 80 80 VAL HB H 2.144 . 1 830 80 80 VAL HG1 H 0.931 . 2 831 80 80 VAL HG2 H 1.062 . 2 832 80 80 VAL C C 178.390 . 1 833 80 80 VAL CA C 65.895 . 1 834 80 80 VAL CB C 31.961 . 1 835 80 80 VAL CG1 C 21.187 . 1 836 80 80 VAL CG2 C 22.386 . 1 837 80 80 VAL N N 118.567 . 1 838 81 81 LYS H H 7.565 . 1 839 81 81 LYS HA H 4.092 . 1 840 81 81 LYS HB2 H 1.946 . 1 841 81 81 LYS HB3 H 1.946 . 1 842 81 81 LYS HG2 H 1.526 . 2 843 81 81 LYS HG3 H 1.422 . 2 844 81 81 LYS HD2 H 1.644 . 2 845 81 81 LYS HD3 H 1.644 . 2 846 81 81 LYS HE2 H 2.938 . 2 847 81 81 LYS HE3 H 2.938 . 2 848 81 81 LYS C C 179.434 . 1 849 81 81 LYS CA C 58.943 . 1 850 81 81 LYS CB C 32.497 . 1 851 81 81 LYS CG C 25.002 . 1 852 81 81 LYS CD C 29.187 . 1 853 81 81 LYS CE C 42.116 . 1 854 81 81 LYS N N 121.106 . 1 855 82 82 ILE H H 8.124 . 1 856 82 82 ILE HA H 3.953 . 1 857 82 82 ILE HB H 1.950 . 1 858 82 82 ILE HG12 H 1.582 . 1 859 82 82 ILE HG13 H 1.194 . 1 860 82 82 ILE HG2 H 0.924 . 1 861 82 82 ILE HD1 H 0.834 . 1 862 82 82 ILE C C 177.482 . 1 863 82 82 ILE CA C 63.598 . 1 864 82 82 ILE CB C 38.372 . 1 865 82 82 ILE CG1 C 28.135 . 1 866 82 82 ILE CG2 C 17.395 . 1 867 82 82 ILE CD1 C 14.662 . 1 868 82 82 ILE N N 117.365 . 1 869 83 83 ALA H H 7.867 . 1 870 83 83 ALA HA H 4.279 . 1 871 83 83 ALA HB H 1.493 . 1 872 83 83 ALA C C 179.104 . 1 873 83 83 ALA CA C 53.851 . 1 874 83 83 ALA CB C 18.769 . 1 875 83 83 ALA N N 123.334 . 1 876 84 84 GLY H H 8.019 . 1 877 84 84 GLY HA2 H 3.958 . 1 878 84 84 GLY HA3 H 3.958 . 1 879 84 84 GLY C C 174.779 . 1 880 84 84 GLY CA C 45.847 . 1 881 84 84 GLY N N 105.962 . 1 882 85 85 LEU H H 7.727 . 1 883 85 85 LEU HA H 4.275 . 1 884 85 85 LEU HB2 H 1.685 . 1 885 85 85 LEU HB3 H 1.546 . 1 886 85 85 LEU HG H 1.658 . 1 887 85 85 LEU HD1 H 0.931 . 2 888 85 85 LEU HD2 H 0.876 . 2 889 85 85 LEU C C 177.609 . 1 890 85 85 LEU CA C 55.511 . 1 891 85 85 LEU CB C 42.449 . 1 892 85 85 LEU CG C 26.817 . 1 893 85 85 LEU CD1 C 25.167 . 1 894 85 85 LEU CD2 C 23.162 . 1 895 85 85 LEU N N 120.702 . 1 896 86 86 GLU H H 8.238 . 1 897 86 86 GLU HA H 4.154 . 1 898 86 86 GLU HB2 H 1.896 . 1 899 86 86 GLU HB3 H 1.896 . 1 900 86 86 GLU HG2 H 2.219 . 2 901 86 86 GLU HG3 H 2.115 . 2 902 86 86 GLU C C 176.359 . 1 903 86 86 GLU CA C 56.941 . 1 904 86 86 GLU CB C 30.180 . 1 905 86 86 GLU CG C 36.212 . 1 906 86 86 GLU N N 120.386 . 1 907 87 87 HIS H H 8.177 . 1 908 87 87 HIS HA H 4.590 . 1 909 87 87 HIS HB2 H 3.091 . 1 910 87 87 HIS HB3 H 3.091 . 1 911 87 87 HIS C C 174.000 . 1 912 87 87 HIS CA C 56.146 . 1 913 87 87 HIS CB C 30.335 . 1 914 87 87 HIS N N 119.393 . 1 915 88 88 HIS H H 8.095 . 1 916 88 88 HIS CA C 57.341 . 1 917 88 88 HIS CB C 30.425 . 1 918 88 88 HIS N N 125.457 . 1 stop_ save_