data_15966 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15966 _Entry.Title ; Solution NMR structure of integral membrane protein DsbB ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-09-25 _Entry.Accession_date 2008-09-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Yunpeng Zhou . . . 15966 2 Tomasz Cierpicki . . . 15966 3 Ricardo 'Flores Jimenez' . H. . 15966 4 Stephen Lukasik . M. . 15966 5 Jeffrey Ellena . F. . 15966 6 David Cafiso . S. . 15966 7 Hiroshi Kadukura . . . 15966 8 Jon Beckwith . . . 15966 9 John Bushweller . H. . 15966 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 15966 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'disulfide bond' . 15966 DsbB . 15966 'membrane protein' . 15966 'redox enzyme' . 15966 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15966 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 499 15966 '15N chemical shifts' 170 15966 '1H chemical shifts' 170 15966 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-06-02 2008-09-25 update BMRB 'edit assembly name' 15966 1 . . 2008-12-12 2008-09-25 original author 'original release' 15966 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2HI7 'Crystal structure of DsbB-DsbA complex' 15966 PDB 2K73 'BMRB Entry Tracking System' 15966 PDB 3E9J 'Crystal structure of charge transfer complex of DsbB' 15966 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15966 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18922471 _Citation.Full_citation . _Citation.Title 'NMR solution structure of the integral membrane enzyme DsbB: functional insights into DsbB-catalyzed disulfide bond formation.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Cell' _Citation.Journal_name_full . _Citation.Journal_volume 31 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 896 _Citation.Page_last 908 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yunpeng Zhou . . . 15966 1 2 Tomasz Cierpicki . . . 15966 1 3 Ricardo 'Flores Jimenez' . H. . 15966 1 4 Stephen Lukasik . M. . 15966 1 5 Jeffrey Ellena . F. . 15966 1 6 David Cafiso . S. . 15966 1 7 Hiroshi Kadukura . . . 15966 1 8 Jon Beckwith . . . 15966 1 9 John Bushweller . H. . 15966 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15966 _Assembly.ID 1 _Assembly.Name DsbB _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 DsbB 1 $Disulfide_bond_formation_protein_B A . yes native no no . . . 15966 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulphide 1 . 1 entity 1 CYS 41 41 SG . 1 entity 1 CYS 130 130 SG . entity 41 cys SG . entity 130 cys SG 15966 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Disulfide_bond_formation_protein_B _Entity.Sf_category entity _Entity.Sf_framecode Disulfide_bond_formation_protein_B _Entity.Entry_ID 15966 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Disulfide_bond_formation_protein_B _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MLRFLNQASQGRGAWLLMAF TALALELTALWFQHVMLLKP CVLSIYERAALFGVLGAALI GAIAPKTPLRYVAMVIWLYS AFRGVQLTYEHTMLQLYPSP FATSDFMVRFPEWLPLDKWV PQVFVASGDCAERQWDFLGL EMPQWLLGIFIAYLIVAVLV VISQPFKAKKRDLFGRGHHH HHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'residue 177-183 (-GHHHHHH) represents a non-native affinity tag and linker.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 183 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'Cys44Ser, Cys104Ser, Cys8Ala, and Cys49Ala' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 20948.965 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18395 . DsbB . . . . . 96.17 176 98.30 98.30 6.54e-120 . . . . 15966 1 2 no BMRB 18493 . DsbB . . . . . 96.17 176 97.73 97.73 1.66e-118 . . . . 15966 1 3 no PDB 2HI7 . "Crystal Structure Of Dsba-Dsbb-Ubiquinone Complex" . . . . . 96.17 176 97.73 97.73 1.66e-118 . . . . 15966 1 4 no PDB 2K73 . "Solution Nmr Structure Of Integral Membrane Protein Dsbb" . . . . . 100.00 183 100.00 100.00 5.92e-129 . . . . 15966 1 5 no PDB 2K74 . "Solution Nmr Structure Of Dsbb-Ubiquinone Complex" . . . . . 100.00 183 100.00 100.00 5.92e-129 . . . . 15966 1 6 no PDB 2LEG . "Membrane Protein Complex Dsbb-Dsba Structure By Joint Calculations With Solid-State Nmr And X-Ray Experimental Data" . . . . . 96.17 176 97.73 97.73 1.66e-118 . . . . 15966 1 7 no PDB 2LTQ . "High Resolution Structure Of Dsbb C41s By Joint Calculation With Solid-state Nmr And X-ray Data" . . . . . 96.17 176 97.73 97.73 1.66e-118 . . . . 15966 1 8 no PDB 2ZUP . "Updated Crystal Structure Of Dsbb-Dsba Complex From E. Coli" . . . . . 96.17 176 97.73 97.73 1.66e-118 . . . . 15966 1 9 no PDB 2ZUQ . "Crystal Structure Of Dsbb-Fab Complex" . . . . . 96.17 176 97.73 97.73 1.66e-118 . . . . 15966 1 10 no PDB 3E9J . "Structure Of The Charge-Transfer Intermediate Of The Transmembrane Redox Catalyst Dsbb" . . . . . 99.45 182 97.80 97.80 2.23e-124 . . . . 15966 1 11 no DBJ BAA36032 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli str. K12 substr. W3110]" . . . . . 96.17 176 97.73 97.73 2.18e-119 . . . . 15966 1 12 no DBJ BAB35103 . "protein-disulfide oxidoreductase [Escherichia coli O157:H7 str. Sakai]" . . . . . 96.17 176 97.73 97.73 2.18e-119 . . . . 15966 1 13 no DBJ BAI24997 . "oxidoreductase DsbB [Escherichia coli O26:H11 str. 11368]" . . . . . 96.17 176 97.16 97.73 3.93e-119 . . . . 15966 1 14 no DBJ BAI30121 . "oxidoreductase DsbB [Escherichia coli O103:H2 str. 12009]" . . . . . 96.17 176 97.73 97.73 2.18e-119 . . . . 15966 1 15 no DBJ BAI35441 . "oxidoreductase DsbB [Escherichia coli O111:H- str. 11128]" . . . . . 96.17 176 97.16 97.73 3.93e-119 . . . . 15966 1 16 no EMBL CAQ31687 . "DsbB[reduced] [Escherichia coli BL21(DE3)]" . . . . . 96.17 176 97.73 97.73 2.18e-119 . . . . 15966 1 17 no EMBL CAQ98064 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli IAI1]" . . . . . 96.17 176 97.73 97.73 2.18e-119 . . . . 15966 1 18 no EMBL CAR12682 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli UMN026]" . . . . . 96.17 176 97.73 97.73 2.18e-119 . . . . 15966 1 19 no EMBL CAR18016 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli IAI39]" . . . . . 96.17 176 97.16 97.16 7.01e-119 . . . . 15966 1 20 no EMBL CAU97139 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli 55989]" . . . . . 96.17 176 97.73 97.73 2.18e-119 . . . . 15966 1 21 no GB AAA23711 . "oxido-reductase [Escherichia coli]" . . . . . 96.17 178 97.73 97.73 1.07e-119 . . . . 15966 1 22 no GB AAB25233 . "DsbB=disulfide bond formation protein [Escherichia coli, Peptide, 176 aa]" . . . . . 96.17 176 97.73 97.73 2.18e-119 . . . . 15966 1 23 no GB AAC74269 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli str. K-12 substr. MG1655]" . . . . . 96.17 176 97.73 97.73 2.18e-119 . . . . 15966 1 24 no GB AAG56036 . "reoxidizes DsbA protein following formation of disulfide bond in P-ring of flagella [Escherichia coli O157:H7 str. EDL933]" . . . . . 96.17 176 97.16 97.16 1.13e-118 . . . . 15966 1 25 no GB AAN42789 . "disulfide bond formation protein dsbB [Shigella flexneri 2a str. 301]" . . . . . 96.17 176 97.16 97.73 3.93e-119 . . . . 15966 1 26 no PIR H85696 . "hypothetical protein dsbB [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" . . . . . 96.17 176 97.16 97.16 1.13e-118 . . . . 15966 1 27 no REF NP_309707 . "disulfide bond formation protein B [Escherichia coli O157:H7 str. Sakai]" . . . . . 96.17 176 97.73 97.73 2.18e-119 . . . . 15966 1 28 no REF NP_415703 . "oxidoreductase that catalyzes reoxidation of DsbA protein disulfide isomerase I [Escherichia coli str. K-12 substr. MG1655]" . . . . . 96.17 176 97.73 97.73 2.18e-119 . . . . 15966 1 29 no REF NP_707082 . "disulfide bond formation protein B [Shigella flexneri 2a str. 301]" . . . . . 96.17 176 97.16 97.73 3.93e-119 . . . . 15966 1 30 no REF WP_000652474 . "disulfide bond formation protein B, partial [Escherichia coli]" . . . . . 66.67 122 99.18 99.18 1.65e-80 . . . . 15966 1 31 no REF WP_000943442 . "disulfide bond formation protein B [Escherichia coli]" . . . . . 96.17 176 97.16 97.73 5.89e-119 . . . . 15966 1 32 no SP P0A6M2 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" . . . . . 96.17 176 97.73 97.73 2.18e-119 . . . . 15966 1 33 no SP P0A6M3 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" . . . . . 96.17 176 97.73 97.73 2.18e-119 . . . . 15966 1 34 no SP Q0T5L6 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" . . . . . 96.17 176 97.16 97.73 3.93e-119 . . . . 15966 1 35 no SP Q31ZM6 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" . . . . . 96.17 176 97.16 97.73 5.89e-119 . . . . 15966 1 36 no SP Q32H31 . "RecName: Full=Disulfide bond formation protein B; AltName: Full=Disulfide oxidoreductase" . . . . . 96.17 176 97.73 97.73 2.18e-119 . . . . 15966 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 15966 1 2 . LEU . 15966 1 3 . ARG . 15966 1 4 . PHE . 15966 1 5 . LEU . 15966 1 6 . ASN . 15966 1 7 . GLN . 15966 1 8 . ALA . 15966 1 9 . SER . 15966 1 10 . GLN . 15966 1 11 . GLY . 15966 1 12 . ARG . 15966 1 13 . GLY . 15966 1 14 . ALA . 15966 1 15 . TRP . 15966 1 16 . LEU . 15966 1 17 . LEU . 15966 1 18 . MET . 15966 1 19 . ALA . 15966 1 20 . PHE . 15966 1 21 . THR . 15966 1 22 . ALA . 15966 1 23 . LEU . 15966 1 24 . ALA . 15966 1 25 . LEU . 15966 1 26 . GLU . 15966 1 27 . LEU . 15966 1 28 . THR . 15966 1 29 . ALA . 15966 1 30 . LEU . 15966 1 31 . TRP . 15966 1 32 . PHE . 15966 1 33 . GLN . 15966 1 34 . HIS . 15966 1 35 . VAL . 15966 1 36 . MET . 15966 1 37 . LEU . 15966 1 38 . LEU . 15966 1 39 . LYS . 15966 1 40 . PRO . 15966 1 41 . CYS . 15966 1 42 . VAL . 15966 1 43 . LEU . 15966 1 44 . SER . 15966 1 45 . ILE . 15966 1 46 . TYR . 15966 1 47 . GLU . 15966 1 48 . ARG . 15966 1 49 . ALA . 15966 1 50 . ALA . 15966 1 51 . LEU . 15966 1 52 . PHE . 15966 1 53 . GLY . 15966 1 54 . VAL . 15966 1 55 . LEU . 15966 1 56 . GLY . 15966 1 57 . ALA . 15966 1 58 . ALA . 15966 1 59 . LEU . 15966 1 60 . ILE . 15966 1 61 . GLY . 15966 1 62 . ALA . 15966 1 63 . ILE . 15966 1 64 . ALA . 15966 1 65 . PRO . 15966 1 66 . LYS . 15966 1 67 . THR . 15966 1 68 . PRO . 15966 1 69 . LEU . 15966 1 70 . ARG . 15966 1 71 . TYR . 15966 1 72 . VAL . 15966 1 73 . ALA . 15966 1 74 . MET . 15966 1 75 . VAL . 15966 1 76 . ILE . 15966 1 77 . TRP . 15966 1 78 . LEU . 15966 1 79 . TYR . 15966 1 80 . SER . 15966 1 81 . ALA . 15966 1 82 . PHE . 15966 1 83 . ARG . 15966 1 84 . GLY . 15966 1 85 . VAL . 15966 1 86 . GLN . 15966 1 87 . LEU . 15966 1 88 . THR . 15966 1 89 . TYR . 15966 1 90 . GLU . 15966 1 91 . HIS . 15966 1 92 . THR . 15966 1 93 . MET . 15966 1 94 . LEU . 15966 1 95 . GLN . 15966 1 96 . LEU . 15966 1 97 . TYR . 15966 1 98 . PRO . 15966 1 99 . SER . 15966 1 100 . PRO . 15966 1 101 . PHE . 15966 1 102 . ALA . 15966 1 103 . THR . 15966 1 104 . SER . 15966 1 105 . ASP . 15966 1 106 . PHE . 15966 1 107 . MET . 15966 1 108 . VAL . 15966 1 109 . ARG . 15966 1 110 . PHE . 15966 1 111 . PRO . 15966 1 112 . GLU . 15966 1 113 . TRP . 15966 1 114 . LEU . 15966 1 115 . PRO . 15966 1 116 . LEU . 15966 1 117 . ASP . 15966 1 118 . LYS . 15966 1 119 . TRP . 15966 1 120 . VAL . 15966 1 121 . PRO . 15966 1 122 . GLN . 15966 1 123 . VAL . 15966 1 124 . PHE . 15966 1 125 . VAL . 15966 1 126 . ALA . 15966 1 127 . SER . 15966 1 128 . GLY . 15966 1 129 . ASP . 15966 1 130 . CYS . 15966 1 131 . ALA . 15966 1 132 . GLU . 15966 1 133 . ARG . 15966 1 134 . GLN . 15966 1 135 . TRP . 15966 1 136 . ASP . 15966 1 137 . PHE . 15966 1 138 . LEU . 15966 1 139 . GLY . 15966 1 140 . LEU . 15966 1 141 . GLU . 15966 1 142 . MET . 15966 1 143 . PRO . 15966 1 144 . GLN . 15966 1 145 . TRP . 15966 1 146 . LEU . 15966 1 147 . LEU . 15966 1 148 . GLY . 15966 1 149 . ILE . 15966 1 150 . PHE . 15966 1 151 . ILE . 15966 1 152 . ALA . 15966 1 153 . TYR . 15966 1 154 . LEU . 15966 1 155 . ILE . 15966 1 156 . VAL . 15966 1 157 . ALA . 15966 1 158 . VAL . 15966 1 159 . LEU . 15966 1 160 . VAL . 15966 1 161 . VAL . 15966 1 162 . ILE . 15966 1 163 . SER . 15966 1 164 . GLN . 15966 1 165 . PRO . 15966 1 166 . PHE . 15966 1 167 . LYS . 15966 1 168 . ALA . 15966 1 169 . LYS . 15966 1 170 . LYS . 15966 1 171 . ARG . 15966 1 172 . ASP . 15966 1 173 . LEU . 15966 1 174 . PHE . 15966 1 175 . GLY . 15966 1 176 . ARG . 15966 1 177 . GLY . 15966 1 178 . HIS . 15966 1 179 . HIS . 15966 1 180 . HIS . 15966 1 181 . HIS . 15966 1 182 . HIS . 15966 1 183 . HIS . 15966 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 15966 1 . LEU 2 2 15966 1 . ARG 3 3 15966 1 . PHE 4 4 15966 1 . LEU 5 5 15966 1 . ASN 6 6 15966 1 . GLN 7 7 15966 1 . ALA 8 8 15966 1 . SER 9 9 15966 1 . GLN 10 10 15966 1 . GLY 11 11 15966 1 . ARG 12 12 15966 1 . GLY 13 13 15966 1 . ALA 14 14 15966 1 . TRP 15 15 15966 1 . LEU 16 16 15966 1 . LEU 17 17 15966 1 . MET 18 18 15966 1 . ALA 19 19 15966 1 . PHE 20 20 15966 1 . THR 21 21 15966 1 . ALA 22 22 15966 1 . LEU 23 23 15966 1 . ALA 24 24 15966 1 . LEU 25 25 15966 1 . GLU 26 26 15966 1 . LEU 27 27 15966 1 . THR 28 28 15966 1 . ALA 29 29 15966 1 . LEU 30 30 15966 1 . TRP 31 31 15966 1 . PHE 32 32 15966 1 . GLN 33 33 15966 1 . HIS 34 34 15966 1 . VAL 35 35 15966 1 . MET 36 36 15966 1 . LEU 37 37 15966 1 . LEU 38 38 15966 1 . LYS 39 39 15966 1 . PRO 40 40 15966 1 . CYS 41 41 15966 1 . VAL 42 42 15966 1 . LEU 43 43 15966 1 . SER 44 44 15966 1 . ILE 45 45 15966 1 . TYR 46 46 15966 1 . GLU 47 47 15966 1 . ARG 48 48 15966 1 . ALA 49 49 15966 1 . ALA 50 50 15966 1 . LEU 51 51 15966 1 . PHE 52 52 15966 1 . GLY 53 53 15966 1 . VAL 54 54 15966 1 . LEU 55 55 15966 1 . GLY 56 56 15966 1 . ALA 57 57 15966 1 . ALA 58 58 15966 1 . LEU 59 59 15966 1 . ILE 60 60 15966 1 . GLY 61 61 15966 1 . ALA 62 62 15966 1 . ILE 63 63 15966 1 . ALA 64 64 15966 1 . PRO 65 65 15966 1 . LYS 66 66 15966 1 . THR 67 67 15966 1 . PRO 68 68 15966 1 . LEU 69 69 15966 1 . ARG 70 70 15966 1 . TYR 71 71 15966 1 . VAL 72 72 15966 1 . ALA 73 73 15966 1 . MET 74 74 15966 1 . VAL 75 75 15966 1 . ILE 76 76 15966 1 . TRP 77 77 15966 1 . LEU 78 78 15966 1 . TYR 79 79 15966 1 . SER 80 80 15966 1 . ALA 81 81 15966 1 . PHE 82 82 15966 1 . ARG 83 83 15966 1 . GLY 84 84 15966 1 . VAL 85 85 15966 1 . GLN 86 86 15966 1 . LEU 87 87 15966 1 . THR 88 88 15966 1 . TYR 89 89 15966 1 . GLU 90 90 15966 1 . HIS 91 91 15966 1 . THR 92 92 15966 1 . MET 93 93 15966 1 . LEU 94 94 15966 1 . GLN 95 95 15966 1 . LEU 96 96 15966 1 . TYR 97 97 15966 1 . PRO 98 98 15966 1 . SER 99 99 15966 1 . PRO 100 100 15966 1 . PHE 101 101 15966 1 . ALA 102 102 15966 1 . THR 103 103 15966 1 . SER 104 104 15966 1 . ASP 105 105 15966 1 . PHE 106 106 15966 1 . MET 107 107 15966 1 . VAL 108 108 15966 1 . ARG 109 109 15966 1 . PHE 110 110 15966 1 . PRO 111 111 15966 1 . GLU 112 112 15966 1 . TRP 113 113 15966 1 . LEU 114 114 15966 1 . PRO 115 115 15966 1 . LEU 116 116 15966 1 . ASP 117 117 15966 1 . LYS 118 118 15966 1 . TRP 119 119 15966 1 . VAL 120 120 15966 1 . PRO 121 121 15966 1 . GLN 122 122 15966 1 . VAL 123 123 15966 1 . PHE 124 124 15966 1 . VAL 125 125 15966 1 . ALA 126 126 15966 1 . SER 127 127 15966 1 . GLY 128 128 15966 1 . ASP 129 129 15966 1 . CYS 130 130 15966 1 . ALA 131 131 15966 1 . GLU 132 132 15966 1 . ARG 133 133 15966 1 . GLN 134 134 15966 1 . TRP 135 135 15966 1 . ASP 136 136 15966 1 . PHE 137 137 15966 1 . LEU 138 138 15966 1 . GLY 139 139 15966 1 . LEU 140 140 15966 1 . GLU 141 141 15966 1 . MET 142 142 15966 1 . PRO 143 143 15966 1 . GLN 144 144 15966 1 . TRP 145 145 15966 1 . LEU 146 146 15966 1 . LEU 147 147 15966 1 . GLY 148 148 15966 1 . ILE 149 149 15966 1 . PHE 150 150 15966 1 . ILE 151 151 15966 1 . ALA 152 152 15966 1 . TYR 153 153 15966 1 . LEU 154 154 15966 1 . ILE 155 155 15966 1 . VAL 156 156 15966 1 . ALA 157 157 15966 1 . VAL 158 158 15966 1 . LEU 159 159 15966 1 . VAL 160 160 15966 1 . VAL 161 161 15966 1 . ILE 162 162 15966 1 . SER 163 163 15966 1 . GLN 164 164 15966 1 . PRO 165 165 15966 1 . PHE 166 166 15966 1 . LYS 167 167 15966 1 . ALA 168 168 15966 1 . LYS 169 169 15966 1 . LYS 170 170 15966 1 . ARG 171 171 15966 1 . ASP 172 172 15966 1 . LEU 173 173 15966 1 . PHE 174 174 15966 1 . GLY 175 175 15966 1 . ARG 176 176 15966 1 . GLY 177 177 15966 1 . HIS 178 178 15966 1 . HIS 179 179 15966 1 . HIS 180 180 15966 1 . HIS 181 181 15966 1 . HIS 182 182 15966 1 . HIS 183 183 15966 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15966 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Disulfide_bond_formation_protein_B . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . dsbB . . . . 15966 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 15966 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Disulfide_bond_formation_protein_B . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli Rosetta(DE3) . . . . . . . . . . . . . . . pET22b . . . . . . 15966 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15966 _Sample.ID 1 _Sample.Type 'DPC micelle' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DsbB[CSSC] '[U-13C; U-15N; U-2H]' . . 1 $Disulfide_bond_formation_protein_B . . 1.2 . . mM . . . . 15966 1 2 DPC [U-2H] . . . . . . 100 . . mM . . . . 15966 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 15966 1 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 15966 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15966 _Sample.ID 2 _Sample.Type 'DPC micelle' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DsbB[CSSC] 'I,L,V methyl protonated, [U-13C; U-15N; U-2H]' . . 1 $Disulfide_bond_formation_protein_B . . 1.5 . . mM . . . . 15966 2 2 DPC [U-2H] . . . . . . 100 . . mM . . . . 15966 2 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 15966 2 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 15966 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 15966 _Sample.ID 3 _Sample.Type 'DPC micelle' _Sample.Sub_type . _Sample.Details 'single Cys mutants to incorporate MTSL/dMTSL for PRE measurements' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DsbB[CSSC] single Cys mutants' '[U-15N; U-2H]' . . 1 $Disulfide_bond_formation_protein_B . . . 0.5 1.0 mM . . . . 15966 3 2 DPC 'natural abundance' . . . . . . 100 . . mM . . . . 15966 3 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 15966 3 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 15966 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15966 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 15966 1 pH 6.2 . pH 15966 1 pressure 1 . atm 15966 1 temperature 313 . K 15966 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 15966 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 15966 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15966 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15966 _Software.ID 2 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15966 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 15966 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15966 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15966 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15966 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15966 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15966 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15966 4 'data analysis' 15966 4 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 15966 _Software.ID 5 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 15966 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15966 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15966 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15966 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 15966 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 15966 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15966 1 2 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15966 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15966 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15966 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15966 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15966 1 7 '3D HNCO based RDC experiments' no . . . . . . . . . . 1 $sample_1 'anisotropic polyacrylamid gel' . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15966 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15966 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15966 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15966 1 11 '3D 13C-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15966 1 12 '3D HMCM[CG]CBCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15966 1 13 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15966 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15966 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.25144953 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . . . . . 15966 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . . . . . 15966 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . . . . . 15966 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15966 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCO' . . . 15966 1 2 '3D HN(CA)CO' . . . 15966 1 3 '3D HNCA' . . . 15966 1 4 '3D HN(CO)CA' . . . 15966 1 5 '3D HNCACB' . . . 15966 1 6 '2D 1H-15N HSQC' . . . 15966 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID '2H isotope effect' 'all 13C' 13 . . 15966 1 'TROSY offset' 'amide protons' 1 0.077 . 15966 1 'TROSY offset' 'amide nitrogens' 15 -0.77 . 15966 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET H H 1 9.347 . . 1 . . . . 1 M HN . 15966 1 2 . 1 1 1 1 MET C C 13 177.405 . . . . . . . 1 M CO . 15966 1 3 . 1 1 1 1 MET CA C 13 57.998 . . 1 . . . . 1 M CA . 15966 1 4 . 1 1 1 1 MET CB C 13 32.522 . . 1 . . . . 1 M CB . 15966 1 5 . 1 1 1 1 MET N N 15 131.202 . . 1 . . . . 1 M N . 15966 1 6 . 1 1 2 2 LEU H H 1 8.742 . . 1 . . . . 2 L HN . 15966 1 7 . 1 1 2 2 LEU C C 13 179.420 . . . . . . . 2 L CO . 15966 1 8 . 1 1 2 2 LEU CA C 13 57.698 . . 1 . . . . 2 L CA . 15966 1 9 . 1 1 2 2 LEU CB C 13 39.091 . . 1 . . . . 2 L CB . 15966 1 10 . 1 1 2 2 LEU N N 15 118.666 . . 1 . . . . 2 L N . 15966 1 11 . 1 1 3 3 ARG H H 1 8.155 . . 1 . . . . 3 R HN . 15966 1 12 . 1 1 3 3 ARG C C 13 178.934 . . . . . . . 3 R CO . 15966 1 13 . 1 1 3 3 ARG CA C 13 59.137 . . 1 . . . . 3 R CA . 15966 1 14 . 1 1 3 3 ARG CB C 13 28.508 . . 1 . . . . 3 R CB . 15966 1 15 . 1 1 3 3 ARG N N 15 121.295 . . 1 . . . . 3 R N . 15966 1 16 . 1 1 4 4 PHE H H 1 7.963 . . 1 . . . . 4 F HN . 15966 1 17 . 1 1 4 4 PHE C C 13 177.721 . . . . . . . 4 F CO . 15966 1 18 . 1 1 4 4 PHE CA C 13 60.975 . . 1 . . . . 4 F CA . 15966 1 19 . 1 1 4 4 PHE CB C 13 38.517 . . 1 . . . . 4 F CB . 15966 1 20 . 1 1 4 4 PHE N N 15 120.003 . . 1 . . . . 4 F N . 15966 1 21 . 1 1 5 5 LEU H H 1 8.347 . . 1 . . . . 5 L HN . 15966 1 22 . 1 1 5 5 LEU C C 13 178.725 . . . . . . . 5 L CO . 15966 1 23 . 1 1 5 5 LEU CA C 13 57.291 . . 1 . . . . 5 L CA . 15966 1 24 . 1 1 5 5 LEU CB C 13 40.732 . . 1 . . . . 5 L CB . 15966 1 25 . 1 1 5 5 LEU N N 15 120.413 . . 1 . . . . 5 L N . 15966 1 26 . 1 1 6 6 ASN H H 1 8.374 . . 1 . . . . 6 N HN . 15966 1 27 . 1 1 6 6 ASN C C 13 179.602 . . . . . . . 6 N CO . 15966 1 28 . 1 1 6 6 ASN CA C 13 57.310 . . 1 . . . . 6 N CA . 15966 1 29 . 1 1 6 6 ASN CB C 13 38.819 . . 1 . . . . 6 N CB . 15966 1 30 . 1 1 6 6 ASN N N 15 120.086 . . 1 . . . . 6 N N . 15966 1 31 . 1 1 7 7 GLN H H 1 7.995 . . 1 . . . . 7 Q HN . 15966 1 32 . 1 1 7 7 GLN C C 13 179.644 . . . . . . . 7 Q CO . 15966 1 33 . 1 1 7 7 GLN CA C 13 58.783 . . 1 . . . . 7 Q CA . 15966 1 34 . 1 1 7 7 GLN CB C 13 27.716 . . 1 . . . . 7 Q CB . 15966 1 35 . 1 1 7 7 GLN N N 15 120.249 . . 1 . . . . 7 Q N . 15966 1 36 . 1 1 8 8 ALA H H 1 8.708 . . 1 . . . . 8 A HN . 15966 1 37 . 1 1 8 8 ALA C C 13 180.078 . . . . . . . 8 A CO . 15966 1 38 . 1 1 8 8 ALA CA C 13 54.174 . . 1 . . . . 8 A CA . 15966 1 39 . 1 1 8 8 ALA CB C 13 16.450 . . 1 . . . . 8 A CB . 15966 1 40 . 1 1 8 8 ALA N N 15 123.599 . . 1 . . . . 8 A N . 15966 1 41 . 1 1 9 9 SER H H 1 8.102 . . 1 . . . . 9 S HN . 15966 1 42 . 1 1 9 9 SER C C 13 173.712 . . . . . . . 9 S CO . 15966 1 43 . 1 1 9 9 SER CA C 13 60.367 . . 1 . . . . 9 S CA . 15966 1 44 . 1 1 9 9 SER CB C 13 63.168 . . 1 . . . . 9 S CB . 15966 1 45 . 1 1 9 9 SER N N 15 111.152 . . 1 . . . . 9 S N . 15966 1 46 . 1 1 10 10 GLN H H 1 7.148 . . 1 . . . . 10 Q HN . 15966 1 47 . 1 1 10 10 GLN C C 13 174.553 . . . . . . . 10 Q CO . 15966 1 48 . 1 1 10 10 GLN CA C 13 55.666 . . 1 . . . . 10 Q CA . 15966 1 49 . 1 1 10 10 GLN CB C 13 29.189 . . 1 . . . . 10 Q CB . 15966 1 50 . 1 1 10 10 GLN N N 15 119.388 . . 1 . . . . 10 Q N . 15966 1 51 . 1 1 11 11 GLY H H 1 7.699 . . 1 . . . . 11 G HN . 15966 1 52 . 1 1 11 11 GLY C C 13 172.277 . . . . . . . 11 G CO . 15966 1 53 . 1 1 11 11 GLY CA C 13 43.522 . . 1 . . . . 11 G CA . 15966 1 54 . 1 1 11 11 GLY N N 15 108.553 . . 1 . . . . 11 G N . 15966 1 55 . 1 1 12 12 ARG H H 1 8.659 . . 1 . . . . 12 R HN . 15966 1 56 . 1 1 12 12 ARG C C 13 178.556 . . . . . . . 12 R CO . 15966 1 57 . 1 1 12 12 ARG CA C 13 59.956 . . 1 . . . . 12 R CA . 15966 1 58 . 1 1 12 12 ARG CB C 13 30.383 . . 1 . . . . 12 R CB . 15966 1 59 . 1 1 12 12 ARG N N 15 116.389 . . 1 . . . . 12 R N . 15966 1 60 . 1 1 13 13 GLY H H 1 9.047 . . 1 . . . . 13 G HN . 15966 1 61 . 1 1 13 13 GLY C C 13 175.133 . . . . . . . 13 G CO . 15966 1 62 . 1 1 13 13 GLY CA C 13 48.198 . . 1 . . . . 13 G CA . 15966 1 63 . 1 1 13 13 GLY N N 15 108.068 . . 1 . . . . 13 G N . 15966 1 64 . 1 1 14 14 ALA H H 1 9.396 . . 1 . . . . 14 A HN . 15966 1 65 . 1 1 14 14 ALA C C 13 178.518 . . . . . . . 14 A CO . 15966 1 66 . 1 1 14 14 ALA CA C 13 55.398 . . 1 . . . . 14 A CA . 15966 1 67 . 1 1 14 14 ALA CB C 13 16.947 . . 1 . . . . 14 A CB . 15966 1 68 . 1 1 14 14 ALA N N 15 123.163 . . 1 . . . . 14 A N . 15966 1 69 . 1 1 15 15 TRP H H 1 6.450 . . 1 . . . . 15 W HN . 15966 1 70 . 1 1 15 15 TRP HE1 H 1 10.560 . . 1 . . . . 15 W HE1 . 15966 1 71 . 1 1 15 15 TRP C C 13 178.863 . . . . . . . 15 W CO . 15966 1 72 . 1 1 15 15 TRP CA C 13 59.162 . . 1 . . . . 15 W CA . 15966 1 73 . 1 1 15 15 TRP CB C 13 28.570 . . 1 . . . . 15 W CB . 15966 1 74 . 1 1 15 15 TRP N N 15 116.771 . . 1 . . . . 15 W N . 15966 1 75 . 1 1 15 15 TRP NE1 N 15 130.426 . . 1 . . . . 15 W NE1 . 15966 1 76 . 1 1 16 16 LEU H H 1 8.281 . . 1 . . . . 16 L HN . 15966 1 77 . 1 1 16 16 LEU C C 13 178.869 . . . . . . . 16 L CO . 15966 1 78 . 1 1 16 16 LEU CA C 13 57.299 . . 1 . . . . 16 L CA . 15966 1 79 . 1 1 16 16 LEU CB C 13 40.511 . . 1 . . . . 16 L CB . 15966 1 80 . 1 1 16 16 LEU N N 15 118.728 . . 1 . . . . 16 L N . 15966 1 81 . 1 1 17 17 LEU H H 1 8.538 . . 1 . . . . 17 L HN . 15966 1 82 . 1 1 17 17 LEU C C 13 178.876 . . . . . . . 17 L CO . 15966 1 83 . 1 1 17 17 LEU CA C 13 57.667 . . 1 . . . . 17 L CA . 15966 1 84 . 1 1 17 17 LEU CB C 13 40.316 . . 1 . . . . 17 L CB . 15966 1 85 . 1 1 17 17 LEU N N 15 121.020 . . 1 . . . . 17 L N . 15966 1 86 . 1 1 18 18 MET H H 1 8.235 . . 1 . . . . 18 M HN . 15966 1 87 . 1 1 18 18 MET C C 13 180.144 . . . . . . . 18 M CO . 15966 1 88 . 1 1 18 18 MET CA C 13 60.059 . . 1 . . . . 18 M CA . 15966 1 89 . 1 1 18 18 MET CB C 13 31.468 . . 1 . . . . 18 M CB . 15966 1 90 . 1 1 18 18 MET N N 15 120.407 . . 1 . . . . 18 M N . 15966 1 91 . 1 1 19 19 ALA H H 1 8.725 . . 1 . . . . 19 A HN . 15966 1 92 . 1 1 19 19 ALA C C 13 178.226 . . . . . . . 19 A CO . 15966 1 93 . 1 1 19 19 ALA CA C 13 55.321 . . 1 . . . . 19 A CA . 15966 1 94 . 1 1 19 19 ALA CB C 13 16.931 . . 1 . . . . 19 A CB . 15966 1 95 . 1 1 19 19 ALA N N 15 124.297 . . 1 . . . . 19 A N . 15966 1 96 . 1 1 20 20 PHE H H 1 8.516 . . 1 . . . . 20 F HN . 15966 1 97 . 1 1 20 20 PHE C C 13 177.106 . . . . . . . 20 F CO . 15966 1 98 . 1 1 20 20 PHE CA C 13 61.560 . . 1 . . . . 20 F CA . 15966 1 99 . 1 1 20 20 PHE CB C 13 37.905 . . 1 . . . . 20 F CB . 15966 1 100 . 1 1 20 20 PHE N N 15 117.881 . . 1 . . . . 20 F N . 15966 1 101 . 1 1 21 21 THR H H 1 8.225 . . 1 . . . . 21 T HN . 15966 1 102 . 1 1 21 21 THR C C 13 174.385 . . . . . . . 21 T CO . 15966 1 103 . 1 1 21 21 THR CA C 13 65.672 . . 1 . . . . 21 T CA . 15966 1 104 . 1 1 21 21 THR CB C 13 68.535 . . 1 . . . . 21 T CB . 15966 1 105 . 1 1 21 21 THR N N 15 109.821 . . 1 . . . . 21 T N . 15966 1 106 . 1 1 22 22 ALA H H 1 7.237 . . 1 . . . . 22 A HN . 15966 1 107 . 1 1 22 22 ALA C C 13 179.551 . . . . . . . 22 A CO . 15966 1 108 . 1 1 22 22 ALA CA C 13 54.646 . . 1 . . . . 22 A CA . 15966 1 109 . 1 1 22 22 ALA CB C 13 16.991 . . 1 . . . . 22 A CB . 15966 1 110 . 1 1 22 22 ALA N N 15 124.170 . . 1 . . . . 22 A N . 15966 1 111 . 1 1 23 23 LEU H H 1 8.414 . . 1 . . . . 23 L HN . 15966 1 112 . 1 1 23 23 LEU C C 13 178.052 . . . . . . . 23 L CO . 15966 1 113 . 1 1 23 23 LEU CA C 13 57.651 . . 1 . . . . 23 L CA . 15966 1 114 . 1 1 23 23 LEU CB C 13 40.867 . . 1 . . . . 23 L CB . 15966 1 115 . 1 1 23 23 LEU N N 15 119.432 . . 1 . . . . 23 L N . 15966 1 116 . 1 1 24 24 ALA H H 1 8.589 . . 1 . . . . 24 A HN . 15966 1 117 . 1 1 24 24 ALA C C 13 180.721 . . . . . . . 24 A CO . 15966 1 118 . 1 1 24 24 ALA CA C 13 54.964 . . 1 . . . . 24 A CA . 15966 1 119 . 1 1 24 24 ALA CB C 13 16.311 . . 1 . . . . 24 A CB . 15966 1 120 . 1 1 24 24 ALA N N 15 120.552 . . 1 . . . . 24 A N . 15966 1 121 . 1 1 25 25 LEU H H 1 7.628 . . 1 . . . . 25 L HN . 15966 1 122 . 1 1 25 25 LEU C C 13 178.811 . . . . . . . 25 L CO . 15966 1 123 . 1 1 25 25 LEU CA C 13 57.932 . . 1 . . . . 25 L CA . 15966 1 124 . 1 1 25 25 LEU CB C 13 42.463 . . 1 . . . . 25 L CB . 15966 1 125 . 1 1 25 25 LEU N N 15 119.985 . . 1 . . . . 25 L N . 15966 1 126 . 1 1 26 26 GLU H H 1 7.900 . . 1 . . . . 26 E HN . 15966 1 127 . 1 1 26 26 GLU C C 13 179.558 . . . . . . . 26 E CO . 15966 1 128 . 1 1 26 26 GLU CA C 13 58.085 . . 1 . . . . 26 E CA . 15966 1 129 . 1 1 26 26 GLU CB C 13 26.206 . . 1 . . . . 26 E CB . 15966 1 130 . 1 1 26 26 GLU N N 15 118.529 . . 1 . . . . 26 E N . 15966 1 131 . 1 1 27 27 LEU H H 1 8.470 . . 1 . . . . 27 L HN . 15966 1 132 . 1 1 27 27 LEU C C 13 178.412 . . . . . . . 27 L CO . 15966 1 133 . 1 1 27 27 LEU CA C 13 57.606 . . 1 . . . . 27 L CA . 15966 1 134 . 1 1 27 27 LEU CB C 13 40.231 . . 1 . . . . 27 L CB . 15966 1 135 . 1 1 27 27 LEU N N 15 118.029 . . 1 . . . . 27 L N . 15966 1 136 . 1 1 28 28 THR H H 1 7.934 . . 1 . . . . 28 T HN . 15966 1 137 . 1 1 28 28 THR C C 13 176.088 . . . . . . . 28 T CO . 15966 1 138 . 1 1 28 28 THR CB C 13 67.595 . . 1 . . . . 28 T CB . 15966 1 139 . 1 1 28 28 THR N N 15 118.447 . . 1 . . . . 28 T N . 15966 1 140 . 1 1 29 29 ALA H H 1 7.711 . . 1 . . . . 29 A HN . 15966 1 141 . 1 1 29 29 ALA C C 13 179.509 . . . . . . . 29 A CO . 15966 1 142 . 1 1 29 29 ALA CA C 13 55.625 . . 1 . . . . 29 A CA . 15966 1 143 . 1 1 29 29 ALA CB C 13 16.291 . . 1 . . . . 29 A CB . 15966 1 144 . 1 1 29 29 ALA N N 15 123.275 . . 1 . . . . 29 A N . 15966 1 145 . 1 1 30 30 LEU H H 1 7.586 . . 1 . . . . 30 L HN . 15966 1 146 . 1 1 30 30 LEU C C 13 178.762 . . . . . . . 30 L CO . 15966 1 147 . 1 1 30 30 LEU CA C 13 57.170 . . 1 . . . . 30 L CA . 15966 1 148 . 1 1 30 30 LEU CB C 13 40.645 . . 1 . . . . 30 L CB . 15966 1 149 . 1 1 30 30 LEU N N 15 116.357 . . 1 . . . . 30 L N . 15966 1 150 . 1 1 31 31 TRP H H 1 8.722 . . 1 . . . . 31 W HN . 15966 1 151 . 1 1 31 31 TRP HE1 H 1 10.286 . . 1 . . . . 31 W HE1 . 15966 1 152 . 1 1 31 31 TRP C C 13 179.130 . . . . . . . 31 W CO . 15966 1 153 . 1 1 31 31 TRP CA C 13 61.864 . . 1 . . . . 31 W CA . 15966 1 154 . 1 1 31 31 TRP CB C 13 27.761 . . 1 . . . . 31 W CB . 15966 1 155 . 1 1 31 31 TRP N N 15 125.512 . . 1 . . . . 31 W N . 15966 1 156 . 1 1 31 31 TRP NE1 N 15 130.244 . . 1 . . . . 31 W NE1 . 15966 1 157 . 1 1 32 32 PHE H H 1 8.614 . . 1 . . . . 32 F HN . 15966 1 158 . 1 1 32 32 PHE C C 13 177.155 . . . . . . . 32 F CO . 15966 1 159 . 1 1 32 32 PHE CA C 13 61.007 . . 1 . . . . 32 F CA . 15966 1 160 . 1 1 32 32 PHE CB C 13 37.711 . . 1 . . . . 32 F CB . 15966 1 161 . 1 1 32 32 PHE N N 15 119.130 . . 1 . . . . 32 F N . 15966 1 162 . 1 1 33 33 GLN H H 1 7.573 . . 1 . . . . 33 Q HN . 15966 1 163 . 1 1 33 33 GLN C C 13 177.157 . . . . . . . 33 Q CO . 15966 1 164 . 1 1 33 33 GLN CA C 13 56.574 . . 1 . . . . 33 Q CA . 15966 1 165 . 1 1 33 33 GLN CB C 13 29.413 . . 1 . . . . 33 Q CB . 15966 1 166 . 1 1 33 33 GLN N N 15 117.222 . . 1 . . . . 33 Q N . 15966 1 167 . 1 1 34 34 HIS H H 1 8.825 . . 1 . . . . 34 H HN . 15966 1 168 . 1 1 34 34 HIS C C 13 175.555 . . . . . . . 34 H CO . 15966 1 169 . 1 1 34 34 HIS CA C 13 58.449 . . 1 . . . . 34 H CA . 15966 1 170 . 1 1 34 34 HIS CB C 13 31.535 . . 1 . . . . 34 H CB . 15966 1 171 . 1 1 34 34 HIS N N 15 116.257 . . 1 . . . . 34 H N . 15966 1 172 . 1 1 35 35 VAL H H 1 8.052 . . 1 . . . . 35 V HN . 15966 1 173 . 1 1 35 35 VAL C C 13 176.637 . . . . . . . 35 V CO . 15966 1 174 . 1 1 35 35 VAL CA C 13 63.913 . . 1 . . . . 35 V CA . 15966 1 175 . 1 1 35 35 VAL CB C 13 29.681 . . 1 . . . . 35 V CB . 15966 1 176 . 1 1 35 35 VAL N N 15 117.626 . . 1 . . . . 35 V N . 15966 1 177 . 1 1 36 36 MET H H 1 6.522 . . 1 . . . . 36 M HN . 15966 1 178 . 1 1 36 36 MET C C 13 175.210 . . . . . . . 36 M CO . 15966 1 179 . 1 1 36 36 MET CA C 13 55.105 . . 1 . . . . 36 M CA . 15966 1 180 . 1 1 36 36 MET CB C 13 31.257 . . 1 . . . . 36 M CB . 15966 1 181 . 1 1 36 36 MET N N 15 114.512 . . 1 . . . . 36 M N . 15966 1 182 . 1 1 37 37 LEU H H 1 6.415 . . 1 . . . . 37 L HN . 15966 1 183 . 1 1 37 37 LEU C C 13 176.927 . . . . . . . 37 L CO . 15966 1 184 . 1 1 37 37 LEU CA C 13 55.560 . . 1 . . . . 37 L CA . 15966 1 185 . 1 1 37 37 LEU CB C 13 36.245 . . 1 . . . . 37 L CB . 15966 1 186 . 1 1 37 37 LEU N N 15 111.792 . . 1 . . . . 37 L N . 15966 1 187 . 1 1 38 38 LEU H H 1 8.147 . . 1 . . . . 38 L HN . 15966 1 188 . 1 1 38 38 LEU C C 13 176.760 . . . . . . . 38 L CO . 15966 1 189 . 1 1 38 38 LEU CA C 13 54.005 . . 1 . . . . 38 L CA . 15966 1 190 . 1 1 38 38 LEU CB C 13 40.407 . . 1 . . . . 38 L CB . 15966 1 191 . 1 1 38 38 LEU N N 15 119.145 . . 1 . . . . 38 L N . 15966 1 192 . 1 1 39 39 LYS H H 1 8.851 . . 1 . . . . 39 K HN . 15966 1 193 . 1 1 39 39 LYS C C 13 175.322 . . . . . . . 39 K CO . 15966 1 194 . 1 1 39 39 LYS CA C 13 53.945 . . 1 . . . . 39 K CA . 15966 1 195 . 1 1 39 39 LYS CB C 13 32.466 . . 1 . . . . 39 K CB . 15966 1 196 . 1 1 39 39 LYS N N 15 121.573 . . 1 . . . . 39 K N . 15966 1 197 . 1 1 40 40 PRO C C 13 173.496 . . . . . . . 40 P CO . 15966 1 198 . 1 1 40 40 PRO CA C 13 60.356 . . 1 . . . . 40 P CA . 15966 1 199 . 1 1 40 40 PRO CB C 13 29.145 . . 1 . . . . 40 P CB . 15966 1 200 . 1 1 41 41 CYS H H 1 8.346 . . 1 . . . . 41 C HN . 15966 1 201 . 1 1 41 41 CYS C C 13 174.256 . . . . . . . 41 C CO . 15966 1 202 . 1 1 41 41 CYS CA C 13 56.180 . . 1 . . . . 41 C CA . 15966 1 203 . 1 1 41 41 CYS CB C 13 50.684 . . 1 . . . . 41 C CB . 15966 1 204 . 1 1 41 41 CYS N N 15 123.838 . . 1 . . . . 41 C N . 15966 1 205 . 1 1 42 42 VAL H H 1 8.607 . . 1 . . . . 42 V HN . 15966 1 206 . 1 1 42 42 VAL C C 13 175.918 . . . . . . . 42 V CO . 15966 1 207 . 1 1 42 42 VAL CA C 13 66.779 . . 1 . . . . 42 V CA . 15966 1 208 . 1 1 42 42 VAL CB C 13 30.522 . . 1 . . . . 42 V CB . 15966 1 209 . 1 1 42 42 VAL N N 15 119.305 . . 1 . . . . 42 V N . 15966 1 210 . 1 1 43 43 LEU H H 1 6.177 . . 1 . . . . 43 L HN . 15966 1 211 . 1 1 43 43 LEU C C 13 178.121 . . . . . . . 43 L CO . 15966 1 212 . 1 1 43 43 LEU CA C 13 58.176 . . 1 . . . . 43 L CA . 15966 1 213 . 1 1 43 43 LEU CB C 13 39.072 . . 1 . . . . 43 L CB . 15966 1 214 . 1 1 43 43 LEU N N 15 114.614 . . 1 . . . . 43 L N . 15966 1 215 . 1 1 44 44 SER H H 1 6.736 . . 1 . . . . 44 S HN . 15966 1 216 . 1 1 44 44 SER C C 13 176.171 . . . . . . . 44 S CO . 15966 1 217 . 1 1 44 44 SER CA C 13 60.790 . . 1 . . . . 44 S CA . 15966 1 218 . 1 1 44 44 SER CB C 13 61.787 . . 1 . . . . 44 S CB . 15966 1 219 . 1 1 44 44 SER N N 15 117.941 . . 1 . . . . 44 S N . 15966 1 220 . 1 1 45 45 ILE H H 1 7.604 . . 1 . . . . 45 I HN . 15966 1 221 . 1 1 45 45 ILE C C 13 179.191 . . . . . . . 45 I CO . 15966 1 222 . 1 1 45 45 ILE CA C 13 61.948 . . 1 . . . . 45 I CA . 15966 1 223 . 1 1 45 45 ILE CB C 13 32.764 . . 1 . . . . 45 I CB . 15966 1 224 . 1 1 45 45 ILE N N 15 121.404 . . 1 . . . . 45 I N . 15966 1 225 . 1 1 46 46 TYR H H 1 7.872 . . 1 . . . . 46 Y HN . 15966 1 226 . 1 1 46 46 TYR C C 13 178.831 . . . . . . . 46 Y CO . 15966 1 227 . 1 1 46 46 TYR CA C 13 58.937 . . 1 . . . . 46 Y CA . 15966 1 228 . 1 1 46 46 TYR CB C 13 36.550 . . 1 . . . . 46 Y CB . 15966 1 229 . 1 1 46 46 TYR N N 15 120.789 . . 1 . . . . 46 Y N . 15966 1 230 . 1 1 47 47 GLU H H 1 9.121 . . 1 . . . . 47 E HN . 15966 1 231 . 1 1 47 47 GLU C C 13 179.558 . . . . . . . 47 E CO . 15966 1 232 . 1 1 47 47 GLU CA C 13 59.369 . . 1 . . . . 47 E CA . 15966 1 233 . 1 1 47 47 GLU CB C 13 26.740 . . 1 . . . . 47 E CB . 15966 1 234 . 1 1 47 47 GLU N N 15 121.627 . . 1 . . . . 47 E N . 15966 1 235 . 1 1 48 48 ARG H H 1 8.410 . . 1 . . . . 48 R HN . 15966 1 236 . 1 1 48 48 ARG C C 13 181.217 . . . . . . . 48 R CO . 15966 1 237 . 1 1 48 48 ARG CA C 13 59.649 . . 1 . . . . 48 R CA . 15966 1 238 . 1 1 48 48 ARG CB C 13 29.213 . . 1 . . . . 48 R CB . 15966 1 239 . 1 1 48 48 ARG N N 15 118.830 . . 1 . . . . 48 R N . 15966 1 240 . 1 1 49 49 ALA H H 1 8.542 . . 1 . . . . 49 A HN . 15966 1 241 . 1 1 49 49 ALA C C 13 177.629 . . . . . . . 49 A CO . 15966 1 242 . 1 1 49 49 ALA CA C 13 55.934 . . 1 . . . . 49 A CA . 15966 1 243 . 1 1 49 49 ALA CB C 13 16.267 . . 1 . . . . 49 A CB . 15966 1 244 . 1 1 49 49 ALA N N 15 123.800 . . 1 . . . . 49 A N . 15966 1 245 . 1 1 50 50 ALA H H 1 8.796 . . 1 . . . . 50 A HN . 15966 1 246 . 1 1 50 50 ALA C C 13 179.948 . . . . . . . 50 A CO . 15966 1 247 . 1 1 50 50 ALA CA C 13 55.508 . . 1 . . . . 50 A CA . 15966 1 248 . 1 1 50 50 ALA CB C 13 16.063 . . 1 . . . . 50 A CB . 15966 1 249 . 1 1 50 50 ALA N N 15 122.131 . . 1 . . . . 50 A N . 15966 1 250 . 1 1 51 51 LEU H H 1 8.399 . . 1 . . . . 51 L HN . 15966 1 251 . 1 1 51 51 LEU C C 13 178.125 . . . . . . . 51 L CO . 15966 1 252 . 1 1 51 51 LEU CA C 13 57.017 . . 1 . . . . 51 L CA . 15966 1 253 . 1 1 51 51 LEU CB C 13 40.998 . . 1 . . . . 51 L CB . 15966 1 254 . 1 1 51 51 LEU N N 15 118.238 . . 1 . . . . 51 L N . 15966 1 255 . 1 1 52 52 PHE H H 1 8.079 . . 1 . . . . 52 F HN . 15966 1 256 . 1 1 52 52 PHE C C 13 178.555 . . . . . . . 52 F CO . 15966 1 257 . 1 1 52 52 PHE CA C 13 61.700 . . 1 . . . . 52 F CA . 15966 1 258 . 1 1 52 52 PHE CB C 13 37.879 . . 1 . . . . 52 F CB . 15966 1 259 . 1 1 52 52 PHE N N 15 122.429 . . 1 . . . . 52 F N . 15966 1 260 . 1 1 53 53 GLY H H 1 8.188 . . 1 . . . . 53 G HN . 15966 1 261 . 1 1 53 53 GLY C C 13 175.291 . . . . . . . 53 G CO . 15966 1 262 . 1 1 53 53 GLY CA C 13 47.488 . . 1 . . . . 53 G CA . 15966 1 263 . 1 1 53 53 GLY N N 15 110.335 . . 1 . . . . 53 G N . 15966 1 264 . 1 1 54 54 VAL H H 1 7.276 . . 1 . . . . 54 V HN . 15966 1 265 . 1 1 54 54 VAL C C 13 176.962 . . . . . . . 54 V CO . 15966 1 266 . 1 1 54 54 VAL CA C 13 66.997 . . 1 . . . . 54 V CA . 15966 1 267 . 1 1 54 54 VAL CB C 13 30.108 . . 1 . . . . 54 V CB . 15966 1 268 . 1 1 54 54 VAL N N 15 121.839 . . 1 . . . . 54 V N . 15966 1 269 . 1 1 55 55 LEU H H 1 7.915 . . 1 . . . . 55 L HN . 15966 1 270 . 1 1 55 55 LEU C C 13 178.207 . . . . . . . 55 L CO . 15966 1 271 . 1 1 55 55 LEU CA C 13 58.710 . . 1 . . . . 55 L CA . 15966 1 272 . 1 1 55 55 LEU CB C 13 40.984 . . 1 . . . . 55 L CB . 15966 1 273 . 1 1 55 55 LEU N N 15 120.192 . . 1 . . . . 55 L N . 15966 1 274 . 1 1 56 56 GLY H H 1 9.206 . . 1 . . . . 56 G HN . 15966 1 275 . 1 1 56 56 GLY C C 13 174.502 . . . . . . . 56 G CO . 15966 1 276 . 1 1 56 56 GLY CA C 13 47.002 . . 1 . . . . 56 G CA . 15966 1 277 . 1 1 56 56 GLY N N 15 106.235 . . 1 . . . . 56 G N . 15966 1 278 . 1 1 57 57 ALA H H 1 8.520 . . 1 . . . . 57 A HN . 15966 1 279 . 1 1 57 57 ALA C C 13 178.697 . . . . . . . 57 A CO . 15966 1 280 . 1 1 57 57 ALA CA C 13 55.176 . . 1 . . . . 57 A CA . 15966 1 281 . 1 1 57 57 ALA CB C 13 17.376 . . 1 . . . . 57 A CB . 15966 1 282 . 1 1 57 57 ALA N N 15 123.124 . . 1 . . . . 57 A N . 15966 1 283 . 1 1 58 58 ALA H H 1 8.013 . . 1 . . . . 58 A HN . 15966 1 284 . 1 1 58 58 ALA C C 13 179.124 . . . . . . . 58 A CO . 15966 1 285 . 1 1 58 58 ALA CA C 13 54.449 . . 1 . . . . 58 A CA . 15966 1 286 . 1 1 58 58 ALA CB C 13 17.319 . . 1 . . . . 58 A CB . 15966 1 287 . 1 1 58 58 ALA N N 15 119.093 . . 1 . . . . 58 A N . 15966 1 288 . 1 1 59 59 LEU H H 1 7.855 . . 1 . . . . 59 L HN . 15966 1 289 . 1 1 59 59 LEU C C 13 177.966 . . . . . . . 59 L CO . 15966 1 290 . 1 1 59 59 LEU CA C 13 57.295 . . 1 . . . . 59 L CA . 15966 1 291 . 1 1 59 59 LEU CB C 13 40.230 . . 1 . . . . 59 L CB . 15966 1 292 . 1 1 59 59 LEU N N 15 115.699 . . 1 . . . . 59 L N . 15966 1 293 . 1 1 60 60 ILE H H 1 7.978 . . 1 . . . . 60 I HN . 15966 1 294 . 1 1 60 60 ILE C C 13 179.391 . . . . . . . 60 I CO . 15966 1 295 . 1 1 60 60 ILE CA C 13 64.206 . . 1 . . . . 60 I CA . 15966 1 296 . 1 1 60 60 ILE CB C 13 36.389 . . 1 . . . . 60 I CB . 15966 1 297 . 1 1 60 60 ILE N N 15 116.616 . . 1 . . . . 60 I N . 15966 1 298 . 1 1 61 61 GLY H H 1 8.258 . . 1 . . . . 61 G HN . 15966 1 299 . 1 1 61 61 GLY C C 13 173.564 . . . . . . . 61 G CO . 15966 1 300 . 1 1 61 61 GLY CA C 13 45.367 . . 1 . . . . 61 G CA . 15966 1 301 . 1 1 61 61 GLY N N 15 109.247 . . 1 . . . . 61 G N . 15966 1 302 . 1 1 62 62 ALA H H 1 7.338 . . 1 . . . . 62 A HN . 15966 1 303 . 1 1 62 62 ALA C C 13 177.489 . . . . . . . 62 A CO . 15966 1 304 . 1 1 62 62 ALA CA C 13 53.032 . . 1 . . . . 62 A CA . 15966 1 305 . 1 1 62 62 ALA CB C 13 18.268 . . 1 . . . . 62 A CB . 15966 1 306 . 1 1 62 62 ALA N N 15 118.569 . . 1 . . . . 62 A N . 15966 1 307 . 1 1 63 63 ILE H H 1 7.137 . . 1 . . . . 63 I HN . 15966 1 308 . 1 1 63 63 ILE C C 13 176.654 . . . . . . . 63 I CO . 15966 1 309 . 1 1 63 63 ILE CA C 13 65.924 . . 1 . . . . 63 I CA . 15966 1 310 . 1 1 63 63 ILE CB C 13 37.031 . . 1 . . . . 63 I CB . 15966 1 311 . 1 1 63 63 ILE N N 15 117.587 . . 1 . . . . 63 I N . 15966 1 312 . 1 1 64 64 ALA H H 1 8.204 . . 1 . . . . 64 A HN . 15966 1 313 . 1 1 64 64 ALA CA C 13 50.926 . . 1 . . . . 64 A CA . 15966 1 314 . 1 1 64 64 ALA CB C 13 18.174 . . 1 . . . . 64 A CB . 15966 1 315 . 1 1 64 64 ALA N N 15 118.914 . . 1 . . . . 64 A N . 15966 1 316 . 1 1 65 65 PRO C C 13 176.392 . . . . . . . 65 P CO . 15966 1 317 . 1 1 65 65 PRO CA C 13 65.341 . . 1 . . . . 65 P CA . 15966 1 318 . 1 1 65 65 PRO CB C 13 30.080 . . 1 . . . . 65 P CB . 15966 1 319 . 1 1 66 66 LYS H H 1 8.360 . . 1 . . . . 66 K HN . 15966 1 320 . 1 1 66 66 LYS C C 13 177.036 . . . . . . . 66 K CO . 15966 1 321 . 1 1 66 66 LYS CA C 13 57.161 . . 1 . . . . 66 K CA . 15966 1 322 . 1 1 66 66 LYS CB C 13 31.257 . . 1 . . . . 66 K CB . 15966 1 323 . 1 1 66 66 LYS N N 15 118.143 . . 1 . . . . 66 K N . 15966 1 324 . 1 1 67 67 THR H H 1 8.106 . . 1 . . . . 67 T HN . 15966 1 325 . 1 1 67 67 THR C C 13 174.010 . . . . . . . 67 T CO . 15966 1 326 . 1 1 67 67 THR CA C 13 60.181 . . 1 . . . . 67 T CA . 15966 1 327 . 1 1 67 67 THR CB C 13 69.743 . . 1 . . . . 67 T CB . 15966 1 328 . 1 1 67 67 THR N N 15 112.375 . . 1 . . . . 67 T N . 15966 1 329 . 1 1 68 68 PRO C C 13 176.719 . . . . . . . 68 P CO . 15966 1 330 . 1 1 68 68 PRO CA C 13 63.215 . . 1 . . . . 68 P CA . 15966 1 331 . 1 1 68 68 PRO CB C 13 31.602 . . 1 . . . . 68 P CB . 15966 1 332 . 1 1 69 69 LEU H H 1 8.066 . . 1 . . . . 69 L HN . 15966 1 333 . 1 1 69 69 LEU C C 13 179.115 . . . . . . . 69 L CO . 15966 1 334 . 1 1 69 69 LEU CA C 13 57.202 . . 1 . . . . 69 L CA . 15966 1 335 . 1 1 69 69 LEU CB C 13 40.020 . . 1 . . . . 69 L CB . 15966 1 336 . 1 1 69 69 LEU N N 15 121.266 . . 1 . . . . 69 L N . 15966 1 337 . 1 1 70 70 ARG H H 1 7.481 . . 1 . . . . 70 R HN . 15966 1 338 . 1 1 70 70 ARG C C 13 177.316 . . . . . . . 70 R CO . 15966 1 339 . 1 1 70 70 ARG CA C 13 58.547 . . 1 . . . . 70 R CA . 15966 1 340 . 1 1 70 70 ARG CB C 13 27.609 . . 1 . . . . 70 R CB . 15966 1 341 . 1 1 70 70 ARG N N 15 114.705 . . 1 . . . . 70 R N . 15966 1 342 . 1 1 71 71 TYR H H 1 7.502 . . 1 . . . . 71 Y HN . 15966 1 343 . 1 1 71 71 TYR C C 13 178.651 . . . . . . . 71 Y CO . 15966 1 344 . 1 1 71 71 TYR CA C 13 58.589 . . 1 . . . . 71 Y CA . 15966 1 345 . 1 1 71 71 TYR CB C 13 36.797 . . 1 . . . . 71 Y CB . 15966 1 346 . 1 1 71 71 TYR N N 15 121.634 . . 1 . . . . 71 Y N . 15966 1 347 . 1 1 72 72 VAL H H 1 7.048 . . 1 . . . . 72 V HN . 15966 1 348 . 1 1 72 72 VAL C C 13 177.688 . . . . . . . 72 V CO . 15966 1 349 . 1 1 72 72 VAL CA C 13 65.787 . . 1 . . . . 72 V CA . 15966 1 350 . 1 1 72 72 VAL CB C 13 30.505 . . 1 . . . . 72 V CB . 15966 1 351 . 1 1 72 72 VAL N N 15 118.946 . . 1 . . . . 72 V N . 15966 1 352 . 1 1 73 73 ALA H H 1 7.282 . . 1 . . . . 73 A HN . 15966 1 353 . 1 1 73 73 ALA C C 13 179.780 . . . . . . . 73 A CO . 15966 1 354 . 1 1 73 73 ALA CA C 13 55.416 . . 1 . . . . 73 A CA . 15966 1 355 . 1 1 73 73 ALA CB C 13 18.524 . . 1 . . . . 73 A CB . 15966 1 356 . 1 1 73 73 ALA N N 15 120.504 . . 1 . . . . 73 A N . 15966 1 357 . 1 1 74 74 MET H H 1 7.973 . . 1 . . . . 74 M HN . 15966 1 358 . 1 1 74 74 MET C C 13 177.288 . . . . . . . 74 M CO . 15966 1 359 . 1 1 74 74 MET CA C 13 60.534 . . 1 . . . . 74 M CA . 15966 1 360 . 1 1 74 74 MET CB C 13 32.554 . . 1 . . . . 74 M CB . 15966 1 361 . 1 1 74 74 MET N N 15 115.728 . . 1 . . . . 74 M N . 15966 1 362 . 1 1 75 75 VAL H H 1 7.797 . . 1 . . . . 75 V HN . 15966 1 363 . 1 1 75 75 VAL C C 13 176.962 . . . . . . . 75 V CO . 15966 1 364 . 1 1 75 75 VAL CA C 13 66.853 . . 1 . . . . 75 V CA . 15966 1 365 . 1 1 75 75 VAL CB C 13 30.549 . . 1 . . . . 75 V CB . 15966 1 366 . 1 1 75 75 VAL N N 15 118.522 . . 1 . . . . 75 V N . 15966 1 367 . 1 1 76 76 ILE H H 1 7.851 . . 1 . . . . 76 I HN . 15966 1 368 . 1 1 76 76 ILE C C 13 178.711 . . . . . . . 76 I CO . 15966 1 369 . 1 1 76 76 ILE CA C 13 65.349 . . 1 . . . . 76 I CA . 15966 1 370 . 1 1 76 76 ILE CB C 13 37.290 . . 1 . . . . 76 I CB . 15966 1 371 . 1 1 76 76 ILE N N 15 119.180 . . 1 . . . . 76 I N . 15966 1 372 . 1 1 77 77 TRP H H 1 8.795 . . 1 . . . . 77 W HN . 15966 1 373 . 1 1 77 77 TRP HE1 H 1 9.157 . . 1 . . . . 77 W HE1 . 15966 1 374 . 1 1 77 77 TRP C C 13 177.189 . . . . . . . 77 W CO . 15966 1 375 . 1 1 77 77 TRP CA C 13 58.458 . . 1 . . . . 77 W CA . 15966 1 376 . 1 1 77 77 TRP CB C 13 29.883 . . 1 . . . . 77 W CB . 15966 1 377 . 1 1 77 77 TRP N N 15 125.458 . . 1 . . . . 77 W N . 15966 1 378 . 1 1 77 77 TRP NE1 N 15 124.408 . . 1 . . . . 77 W NE1 . 15966 1 379 . 1 1 78 78 LEU H H 1 8.471 . . 1 . . . . 78 L HN . 15966 1 380 . 1 1 78 78 LEU C C 13 177.916 . . . . . . . 78 L CO . 15966 1 381 . 1 1 78 78 LEU CA C 13 58.533 . . 1 . . . . 78 L CA . 15966 1 382 . 1 1 78 78 LEU CB C 13 42.207 . . 1 . . . . 78 L CB . 15966 1 383 . 1 1 78 78 LEU N N 15 119.620 . . 1 . . . . 78 L N . 15966 1 384 . 1 1 79 79 TYR H H 1 8.302 . . 1 . . . . 79 Y HN . 15966 1 385 . 1 1 79 79 TYR C C 13 177.124 . . . . . . . 79 Y CO . 15966 1 386 . 1 1 79 79 TYR CA C 13 62.521 . . 1 . . . . 79 Y CA . 15966 1 387 . 1 1 79 79 TYR CB C 13 38.930 . . 1 . . . . 79 Y CB . 15966 1 388 . 1 1 79 79 TYR N N 15 117.135 . . 1 . . . . 79 Y N . 15966 1 389 . 1 1 80 80 SER H H 1 8.637 . . 1 . . . . 80 S HN . 15966 1 390 . 1 1 80 80 SER C C 13 176.104 . . . . . . . 80 S CO . 15966 1 391 . 1 1 80 80 SER CA C 13 63.318 . . 1 . . . . 80 S CA . 15966 1 392 . 1 1 80 80 SER CB C 13 62.579 . . 1 . . . . 80 S CB . 15966 1 393 . 1 1 80 80 SER N N 15 114.893 . . 1 . . . . 80 S N . 15966 1 394 . 1 1 81 81 ALA H H 1 8.702 . . 1 . . . . 81 A HN . 15966 1 395 . 1 1 81 81 ALA C C 13 178.459 . . . . . . . 81 A CO . 15966 1 396 . 1 1 81 81 ALA CA C 13 54.788 . . 1 . . . . 81 A CA . 15966 1 397 . 1 1 81 81 ALA CB C 13 17.030 . . 1 . . . . 81 A CB . 15966 1 398 . 1 1 81 81 ALA N N 15 121.857 . . 1 . . . . 81 A N . 15966 1 399 . 1 1 82 82 PHE H H 1 8.302 . . 1 . . . . 82 F HN . 15966 1 400 . 1 1 82 82 PHE C C 13 177.165 . . . . . . . 82 F CO . 15966 1 401 . 1 1 82 82 PHE CA C 13 61.529 . . 1 . . . . 82 F CA . 15966 1 402 . 1 1 82 82 PHE CB C 13 38.216 . . 1 . . . . 82 F CB . 15966 1 403 . 1 1 82 82 PHE N N 15 119.237 . . 1 . . . . 82 F N . 15966 1 404 . 1 1 83 83 ARG H H 1 8.266 . . 1 . . . . 83 R HN . 15966 1 405 . 1 1 83 83 ARG C C 13 179.021 . . . . . . . 83 R CO . 15966 1 406 . 1 1 83 83 ARG CA C 13 56.442 . . 1 . . . . 83 R CA . 15966 1 407 . 1 1 83 83 ARG CB C 13 26.681 . . 1 . . . . 83 R CB . 15966 1 408 . 1 1 83 83 ARG N N 15 117.959 . . 1 . . . . 83 R N . 15966 1 409 . 1 1 84 84 GLY H H 1 7.919 . . 1 . . . . 84 G HN . 15966 1 410 . 1 1 84 84 GLY C C 13 176.795 . . . . . . . 84 G CO . 15966 1 411 . 1 1 84 84 GLY CA C 13 46.122 . . 1 . . . . 84 G CA . 15966 1 412 . 1 1 84 84 GLY N N 15 106.672 . . 1 . . . . 84 G N . 15966 1 413 . 1 1 85 85 VAL H H 1 8.135 . . 1 . . . . 85 V HN . 15966 1 414 . 1 1 85 85 VAL C C 13 176.388 . . . . . . . 85 V CO . 15966 1 415 . 1 1 85 85 VAL CA C 13 66.556 . . 1 . . . . 85 V CA . 15966 1 416 . 1 1 85 85 VAL CB C 13 30.130 . . 1 . . . . 85 V CB . 15966 1 417 . 1 1 85 85 VAL N N 15 125.389 . . 1 . . . . 85 V N . 15966 1 418 . 1 1 86 86 GLN H H 1 7.707 . . 1 . . . . 86 Q HN . 15966 1 419 . 1 1 86 86 GLN C C 13 179.932 . . . . . . . 86 Q CO . 15966 1 420 . 1 1 86 86 GLN CA C 13 60.154 . . 1 . . . . 86 Q CA . 15966 1 421 . 1 1 86 86 GLN CB C 13 28.750 . . 1 . . . . 86 Q CB . 15966 1 422 . 1 1 86 86 GLN N N 15 117.933 . . 1 . . . . 86 Q N . 15966 1 423 . 1 1 87 87 LEU H H 1 8.476 . . 1 . . . . 87 L HN . 15966 1 424 . 1 1 87 87 LEU C C 13 178.664 . . . . . . . 87 L CO . 15966 1 425 . 1 1 87 87 LEU CA C 13 57.782 . . 1 . . . . 87 L CA . 15966 1 426 . 1 1 87 87 LEU N N 15 119.953 . . 1 . . . . 87 L N . 15966 1 427 . 1 1 88 88 THR H H 1 8.136 . . 1 . . . . 88 T HN . 15966 1 428 . 1 1 88 88 THR C C 13 179.361 . . . . . . . 88 T CO . 15966 1 429 . 1 1 88 88 THR CA C 13 64.905 . . 1 . . . . 88 T CA . 15966 1 430 . 1 1 88 88 THR CB C 13 68.190 . . 1 . . . . 88 T CB . 15966 1 431 . 1 1 88 88 THR N N 15 108.847 . . 1 . . . . 88 T N . 15966 1 432 . 1 1 89 89 TYR H H 1 9.021 . . 1 . . . . 89 Y HN . 15966 1 433 . 1 1 89 89 TYR C C 13 176.647 . . . . . . . 89 Y CO . 15966 1 434 . 1 1 89 89 TYR CA C 13 62.298 . . 1 . . . . 89 Y CA . 15966 1 435 . 1 1 89 89 TYR CB C 13 37.434 . . 1 . . . . 89 Y CB . 15966 1 436 . 1 1 89 89 TYR N N 15 128.296 . . 1 . . . . 89 Y N . 15966 1 437 . 1 1 90 90 GLU H H 1 7.785 . . 1 . . . . 90 E HN . 15966 1 438 . 1 1 90 90 GLU C C 13 178.787 . . . . . . . 90 E CO . 15966 1 439 . 1 1 90 90 GLU CA C 13 59.393 . . 1 . . . . 90 E CA . 15966 1 440 . 1 1 90 90 GLU CB C 13 28.206 . . 1 . . . . 90 E CB . 15966 1 441 . 1 1 90 90 GLU N N 15 121.368 . . 1 . . . . 90 E N . 15966 1 442 . 1 1 91 91 HIS H H 1 8.566 . . 1 . . . . 91 H HN . 15966 1 443 . 1 1 91 91 HIS C C 13 177.617 . . . . . . . 91 H CO . 15966 1 444 . 1 1 91 91 HIS CA C 13 57.233 . . 1 . . . . 91 H CA . 15966 1 445 . 1 1 91 91 HIS CB C 13 33.188 . . 1 . . . . 91 H CB . 15966 1 446 . 1 1 91 91 HIS N N 15 120.006 . . 1 . . . . 91 H N . 15966 1 447 . 1 1 92 92 THR H H 1 8.250 . . 1 . . . . 92 T HN . 15966 1 448 . 1 1 92 92 THR C C 13 176.711 . . . . . . . 92 T CO . 15966 1 449 . 1 1 92 92 THR CA C 13 67.190 . . 1 . . . . 92 T CA . 15966 1 450 . 1 1 92 92 THR CB C 13 68.253 . . 1 . . . . 92 T CB . 15966 1 451 . 1 1 92 92 THR N N 15 115.439 . . 1 . . . . 92 T N . 15966 1 452 . 1 1 93 93 MET H H 1 8.144 . . 1 . . . . 93 M HN . 15966 1 453 . 1 1 93 93 MET C C 13 178.899 . . . . . . . 93 M CO . 15966 1 454 . 1 1 93 93 MET CA C 13 57.347 . . 1 . . . . 93 M CA . 15966 1 455 . 1 1 93 93 MET CB C 13 30.423 . . 1 . . . . 93 M CB . 15966 1 456 . 1 1 93 93 MET N N 15 120.675 . . 1 . . . . 93 M N . 15966 1 457 . 1 1 94 94 LEU H H 1 7.848 . . 1 . . . . 94 L HN . 15966 1 458 . 1 1 94 94 LEU C C 13 177.956 . . . . . . . 94 L CO . 15966 1 459 . 1 1 94 94 LEU CA C 13 57.048 . . 1 . . . . 94 L CA . 15966 1 460 . 1 1 94 94 LEU CB C 13 40.916 . . 1 . . . . 94 L CB . 15966 1 461 . 1 1 94 94 LEU N N 15 119.522 . . 1 . . . . 94 L N . 15966 1 462 . 1 1 95 95 GLN H H 1 7.140 . . 1 . . . . 95 Q HN . 15966 1 463 . 1 1 95 95 GLN C C 13 178.282 . . . . . . . 95 Q CO . 15966 1 464 . 1 1 95 95 GLN CA C 13 57.511 . . 1 . . . . 95 Q CA . 15966 1 465 . 1 1 95 95 GLN CB C 13 28.199 . . 1 . . . . 95 Q CB . 15966 1 466 . 1 1 95 95 GLN N N 15 113.631 . . 1 . . . . 95 Q N . 15966 1 467 . 1 1 96 96 LEU H H 1 7.881 . . 1 . . . . 96 L HN . 15966 1 468 . 1 1 96 96 LEU C C 13 176.681 . . . . . . . 96 L CO . 15966 1 469 . 1 1 96 96 LEU CA C 13 56.301 . . 1 . . . . 96 L CA . 15966 1 470 . 1 1 96 96 LEU CB C 13 42.587 . . 1 . . . . 96 L CB . 15966 1 471 . 1 1 96 96 LEU N N 15 118.547 . . 1 . . . . 96 L N . 15966 1 472 . 1 1 97 97 TYR H H 1 7.805 . . 1 . . . . 97 Y HN . 15966 1 473 . 1 1 97 97 TYR C C 13 172.475 . . . . . . . 97 Y CO . 15966 1 474 . 1 1 97 97 TYR CA C 13 54.706 . . 1 . . . . 97 Y CA . 15966 1 475 . 1 1 97 97 TYR CB C 13 37.674 . . 1 . . . . 97 Y CB . 15966 1 476 . 1 1 97 97 TYR N N 15 117.316 . . 1 . . . . 97 Y N . 15966 1 477 . 1 1 98 98 PRO C C 13 177.531 . . . . . . . 98 P CO . 15966 1 478 . 1 1 98 98 PRO CA C 13 63.113 . . 1 . . . . 98 P CA . 15966 1 479 . 1 1 99 99 SER H H 1 8.141 . . 1 . . . . 99 S HN . 15966 1 480 . 1 1 99 99 SER C C 13 173.792 . . . . . . . 99 S CO . 15966 1 481 . 1 1 99 99 SER CA C 13 55.247 . . 1 . . . . 99 S CA . 15966 1 482 . 1 1 99 99 SER CB C 13 63.741 . . 1 . . . . 99 S CB . 15966 1 483 . 1 1 99 99 SER N N 15 117.855 . . 1 . . . . 99 S N . 15966 1 484 . 1 1 100 100 PRO C C 13 176.479 . . . . . . . 100 P CO . 15966 1 485 . 1 1 101 101 PHE H H 1 7.679 . . 1 . . . . 101 F HN . 15966 1 486 . 1 1 101 101 PHE C C 13 175.285 . . . . . . . 101 F CO . 15966 1 487 . 1 1 101 101 PHE CA C 13 56.463 . . 1 . . . . 101 F CA . 15966 1 488 . 1 1 101 101 PHE CB C 13 38.594 . . 1 . . . . 101 F CB . 15966 1 489 . 1 1 101 101 PHE N N 15 117.813 . . 1 . . . . 101 F N . 15966 1 490 . 1 1 102 102 ALA H H 1 7.818 . . 1 . . . . 102 A HN . 15966 1 491 . 1 1 102 102 ALA C C 13 177.704 . . . . . . . 102 A CO . 15966 1 492 . 1 1 102 102 ALA CA C 13 52.237 . . 1 . . . . 102 A CA . 15966 1 493 . 1 1 102 102 ALA CB C 13 18.838 . . 1 . . . . 102 A CB . 15966 1 494 . 1 1 102 102 ALA N N 15 125.041 . . 1 . . . . 102 A N . 15966 1 495 . 1 1 103 103 THR H H 1 8.066 . . 1 . . . . 103 T HN . 15966 1 496 . 1 1 103 103 THR C C 13 174.580 . . . . . . . 103 T CO . 15966 1 497 . 1 1 103 103 THR CA C 13 61.318 . . 1 . . . . 103 T CA . 15966 1 498 . 1 1 103 103 THR CB C 13 69.216 . . 1 . . . . 103 T CB . 15966 1 499 . 1 1 103 103 THR N N 15 114.393 . . 1 . . . . 103 T N . 15966 1 500 . 1 1 104 104 SER H H 1 8.122 . . 1 . . . . 104 S HN . 15966 1 501 . 1 1 104 104 SER C C 13 173.705 . . . . . . . 104 S CO . 15966 1 502 . 1 1 104 104 SER CA C 13 57.912 . . 1 . . . . 104 S CA . 15966 1 503 . 1 1 104 104 SER CB C 13 63.389 . . 1 . . . . 104 S CB . 15966 1 504 . 1 1 104 104 SER N N 15 118.174 . . 1 . . . . 104 S N . 15966 1 505 . 1 1 105 105 ASP H H 1 7.982 . . 1 . . . . 105 D HN . 15966 1 506 . 1 1 105 105 ASP C C 13 175.530 . . . . . . . 105 D CO . 15966 1 507 . 1 1 105 105 ASP CA C 13 53.731 . . 1 . . . . 105 D CA . 15966 1 508 . 1 1 105 105 ASP CB C 13 40.778 . . 1 . . . . 105 D CB . 15966 1 509 . 1 1 105 105 ASP N N 15 122.499 . . 1 . . . . 105 D N . 15966 1 510 . 1 1 106 106 PHE H H 1 7.936 . . 1 . . . . 106 F HN . 15966 1 511 . 1 1 106 106 PHE C C 13 174.891 . . . . . . . 106 F CO . 15966 1 512 . 1 1 106 106 PHE CA C 13 56.492 . . 1 . . . . 106 F CA . 15966 1 513 . 1 1 106 106 PHE CB C 13 38.704 . . 1 . . . . 106 F CB . 15966 1 514 . 1 1 106 106 PHE N N 15 120.330 . . 1 . . . . 106 F N . 15966 1 515 . 1 1 107 107 MET H H 1 7.764 . . 1 . . . . 107 M HN . 15966 1 516 . 1 1 107 107 MET C C 13 175.157 . . . . . . . 107 M CO . 15966 1 517 . 1 1 107 107 MET CA C 13 54.216 . . 1 . . . . 107 M CA . 15966 1 518 . 1 1 107 107 MET CB C 13 33.840 . . 1 . . . . 107 M CB . 15966 1 519 . 1 1 107 107 MET N N 15 120.297 . . 1 . . . . 107 M N . 15966 1 520 . 1 1 108 108 VAL H H 1 8.091 . . 1 . . . . 108 V HN . 15966 1 521 . 1 1 108 108 VAL C C 13 175.148 . . . . . . . 108 V CO . 15966 1 522 . 1 1 108 108 VAL CA C 13 61.754 . . 1 . . . . 108 V CA . 15966 1 523 . 1 1 108 108 VAL CB C 13 31.622 . . 1 . . . . 108 V CB . 15966 1 524 . 1 1 108 108 VAL N N 15 120.245 . . 1 . . . . 108 V N . 15966 1 525 . 1 1 109 109 ARG H H 1 7.770 . . 1 . . . . 109 R HN . 15966 1 526 . 1 1 109 109 ARG C C 13 174.696 . . . . . . . 109 R CO . 15966 1 527 . 1 1 109 109 ARG CA C 13 54.231 . . 1 . . . . 109 R CA . 15966 1 528 . 1 1 109 109 ARG CB C 13 30.314 . . 1 . . . . 109 R CB . 15966 1 529 . 1 1 109 109 ARG N N 15 125.729 . . 1 . . . . 109 R N . 15966 1 530 . 1 1 110 110 PHE H H 1 8.159 . . 1 . . . . 110 F HN . 15966 1 531 . 1 1 110 110 PHE C C 13 173.279 . . . . . . . 110 F CO . 15966 1 532 . 1 1 110 110 PHE CA C 13 56.850 . . 1 . . . . 110 F CA . 15966 1 533 . 1 1 110 110 PHE CB C 13 38.145 . . 1 . . . . 110 F CB . 15966 1 534 . 1 1 110 110 PHE N N 15 121.869 . . 1 . . . . 110 F N . 15966 1 535 . 1 1 111 111 PRO C C 13 177.750 . . . . . . . 111 P CO . 15966 1 536 . 1 1 111 111 PRO CA C 13 61.799 . . 1 . . . . 111 P CA . 15966 1 537 . 1 1 111 111 PRO CB C 13 30.076 . . 1 . . . . 111 P CB . 15966 1 538 . 1 1 112 112 GLU H H 1 8.949 . . 1 . . . . 112 E HN . 15966 1 539 . 1 1 112 112 GLU C C 13 176.426 . . . . . . . 112 E CO . 15966 1 540 . 1 1 112 112 GLU CA C 13 58.726 . . 1 . . . . 112 E CA . 15966 1 541 . 1 1 112 112 GLU CB C 13 28.737 . . 1 . . . . 112 E CB . 15966 1 542 . 1 1 112 112 GLU N N 15 122.431 . . 1 . . . . 112 E N . 15966 1 543 . 1 1 113 113 TRP H H 1 6.490 . . 1 . . . . 113 W HN . 15966 1 544 . 1 1 113 113 TRP HE1 H 1 10.956 . . 1 . . . . 113 W HE1 . 15966 1 545 . 1 1 113 113 TRP C C 13 174.206 . . . . . . . 113 W CO . 15966 1 546 . 1 1 113 113 TRP CA C 13 53.597 . . 1 . . . . 113 W CA . 15966 1 547 . 1 1 113 113 TRP CB C 13 27.953 . . 1 . . . . 113 W CB . 15966 1 548 . 1 1 113 113 TRP N N 15 111.276 . . 1 . . . . 113 W N . 15966 1 549 . 1 1 113 113 TRP NE1 N 15 133.863 . . 1 . . . . 113 W NE1 . 15966 1 550 . 1 1 114 114 LEU H H 1 6.721 . . 1 . . . . 114 L HN . 15966 1 551 . 1 1 114 114 LEU C C 13 171.823 . . . . . . . 114 L CO . 15966 1 552 . 1 1 114 114 LEU CA C 13 52.037 . . 1 . . . . 114 L CA . 15966 1 553 . 1 1 114 114 LEU CB C 13 41.237 . . 1 . . . . 114 L CB . 15966 1 554 . 1 1 114 114 LEU N N 15 121.088 . . 1 . . . . 114 L N . 15966 1 555 . 1 1 115 115 PRO C C 13 176.764 . . . . . . . 115 P CO . 15966 1 556 . 1 1 115 115 PRO CA C 13 61.062 . . 1 . . . . 115 P CA . 15966 1 557 . 1 1 115 115 PRO CB C 13 27.569 . . 1 . . . . 115 P CB . 15966 1 558 . 1 1 116 116 LEU H H 1 7.722 . . 1 . . . . 116 L HN . 15966 1 559 . 1 1 116 116 LEU C C 13 176.688 . . . . . . . 116 L CO . 15966 1 560 . 1 1 116 116 LEU CA C 13 58.019 . . 1 . . . . 116 L CA . 15966 1 561 . 1 1 116 116 LEU CB C 13 38.948 . . 1 . . . . 116 L CB . 15966 1 562 . 1 1 116 116 LEU N N 15 124.442 . . 1 . . . . 116 L N . 15966 1 563 . 1 1 117 117 ASP H H 1 8.900 . . 1 . . . . 117 D HN . 15966 1 564 . 1 1 117 117 ASP C C 13 176.557 . . . . . . . 117 D CO . 15966 1 565 . 1 1 117 117 ASP CA C 13 55.623 . . 1 . . . . 117 D CA . 15966 1 566 . 1 1 117 117 ASP CB C 13 37.986 . . 1 . . . . 117 D CB . 15966 1 567 . 1 1 117 117 ASP N N 15 112.719 . . 1 . . . . 117 D N . 15966 1 568 . 1 1 118 118 LYS H H 1 6.872 . . 1 . . . . 118 K HN . 15966 1 569 . 1 1 118 118 LYS C C 13 178.857 . . . . . . . 118 K CO . 15966 1 570 . 1 1 118 118 LYS CA C 13 56.843 . . 1 . . . . 118 K CA . 15966 1 571 . 1 1 118 118 LYS CB C 13 31.243 . . 1 . . . . 118 K CB . 15966 1 572 . 1 1 118 118 LYS N N 15 118.748 . . 1 . . . . 118 K N . 15966 1 573 . 1 1 119 119 TRP H H 1 7.710 . . 1 . . . . 119 W HN . 15966 1 574 . 1 1 119 119 TRP HE1 H 1 10.400 . . 1 . . . . 119 W HE1 . 15966 1 575 . 1 1 119 119 TRP C C 13 176.731 . . . . . . . 119 W CO . 15966 1 576 . 1 1 119 119 TRP CA C 13 57.221 . . 1 . . . . 119 W CA . 15966 1 577 . 1 1 119 119 TRP CB C 13 30.198 . . 1 . . . . 119 W CB . 15966 1 578 . 1 1 119 119 TRP N N 15 118.474 . . 1 . . . . 119 W N . 15966 1 579 . 1 1 119 119 TRP NE1 N 15 130.091 . . 1 . . . . 119 W NE1 . 15966 1 580 . 1 1 120 120 VAL H H 1 8.159 . . 1 . . . . 120 V HN . 15966 1 581 . 1 1 120 120 VAL C C 13 173.668 . . . . . . . 120 V CO . 15966 1 582 . 1 1 120 120 VAL CA C 13 58.446 . . 1 . . . . 120 V CA . 15966 1 583 . 1 1 120 120 VAL CB C 13 31.030 . . 1 . . . . 120 V CB . 15966 1 584 . 1 1 120 120 VAL N N 15 113.487 . . 1 . . . . 120 V N . 15966 1 585 . 1 1 121 121 PRO C C 13 178.248 . . . . . . . 121 P CO . 15966 1 586 . 1 1 121 121 PRO CA C 13 64.902 . . 1 . . . . 121 P CA . 15966 1 587 . 1 1 121 121 PRO CB C 13 31.278 . . 1 . . . . 121 P CB . 15966 1 588 . 1 1 122 122 GLN H H 1 9.178 . . 1 . . . . 122 Q HN . 15966 1 589 . 1 1 122 122 GLN C C 13 174.323 . . . . . . . 122 Q CO . 15966 1 590 . 1 1 122 122 GLN CA C 13 58.189 . . 1 . . . . 122 Q CA . 15966 1 591 . 1 1 122 122 GLN CB C 13 27.102 . . 1 . . . . 122 Q CB . 15966 1 592 . 1 1 122 122 GLN N N 15 116.281 . . 1 . . . . 122 Q N . 15966 1 593 . 1 1 123 123 VAL H H 1 7.485 . . 1 . . . . 123 V HN . 15966 1 594 . 1 1 123 123 VAL C C 13 175.758 . . . . . . . 123 V CO . 15966 1 595 . 1 1 123 123 VAL CA C 13 61.517 . . 1 . . . . 123 V CA . 15966 1 596 . 1 1 123 123 VAL CB C 13 34.106 . . 1 . . . . 123 V CB . 15966 1 597 . 1 1 123 123 VAL N N 15 113.069 . . 1 . . . . 123 V N . 15966 1 598 . 1 1 124 124 PHE H H 1 7.485 . . 1 . . . . 124 F HN . 15966 1 599 . 1 1 124 124 PHE C C 13 172.717 . . . . . . . 124 F CO . 15966 1 600 . 1 1 124 124 PHE CA C 13 58.275 . . 1 . . . . 124 F CA . 15966 1 601 . 1 1 124 124 PHE CB C 13 38.553 . . 1 . . . . 124 F CB . 15966 1 602 . 1 1 124 124 PHE N N 15 113.292 . . 1 . . . . 124 F N . 15966 1 603 . 1 1 125 125 VAL H H 1 7.085 . . 1 . . . . 125 V HN . 15966 1 604 . 1 1 125 125 VAL C C 13 176.125 . . . . . . . 125 V CO . 15966 1 605 . 1 1 125 125 VAL CA C 13 62.551 . . 1 . . . . 125 V CA . 15966 1 606 . 1 1 125 125 VAL CB C 13 32.062 . . 1 . . . . 125 V CB . 15966 1 607 . 1 1 125 125 VAL N N 15 116.751 . . 1 . . . . 125 V N . 15966 1 608 . 1 1 126 126 ALA H H 1 8.107 . . 1 . . . . 126 A HN . 15966 1 609 . 1 1 126 126 ALA C C 13 177.147 . . . . . . . 126 A CO . 15966 1 610 . 1 1 126 126 ALA CA C 13 50.504 . . 1 . . . . 126 A CA . 15966 1 611 . 1 1 126 126 ALA CB C 13 21.074 . . 1 . . . . 126 A CB . 15966 1 612 . 1 1 126 126 ALA N N 15 130.959 . . 1 . . . . 126 A N . 15966 1 613 . 1 1 127 127 SER H H 1 8.311 . . 1 . . . . 127 S HN . 15966 1 614 . 1 1 127 127 SER C C 13 173.401 . . . . . . . 127 S CO . 15966 1 615 . 1 1 127 127 SER CA C 13 57.919 . . 1 . . . . 127 S CA . 15966 1 616 . 1 1 127 127 SER CB C 13 64.902 . . 1 . . . . 127 S CB . 15966 1 617 . 1 1 127 127 SER N N 15 113.784 . . 1 . . . . 127 S N . 15966 1 618 . 1 1 128 128 GLY H H 1 7.812 . . 1 . . . . 128 G HN . 15966 1 619 . 1 1 128 128 GLY C C 13 172.224 . . . . . . . 128 G CO . 15966 1 620 . 1 1 128 128 GLY CA C 13 44.182 . . 1 . . . . 128 G CA . 15966 1 621 . 1 1 128 128 GLY N N 15 106.584 . . 1 . . . . 128 G N . 15966 1 622 . 1 1 129 129 ASP H H 1 8.315 . . 1 . . . . 129 D HN . 15966 1 623 . 1 1 129 129 ASP C C 13 178.751 . . . . . . . 129 D CO . 15966 1 624 . 1 1 129 129 ASP CA C 13 52.647 . . 1 . . . . 129 D CA . 15966 1 625 . 1 1 129 129 ASP CB C 13 43.582 . . 1 . . . . 129 D CB . 15966 1 626 . 1 1 129 129 ASP N N 15 119.381 . . 1 . . . . 129 D N . 15966 1 627 . 1 1 130 130 CYS H H 1 9.279 . . 1 . . . . 130 C HN . 15966 1 628 . 1 1 130 130 CYS C C 13 173.799 . . . . . . . 130 C CO . 15966 1 629 . 1 1 130 130 CYS CA C 13 54.992 . . 1 . . . . 130 C CA . 15966 1 630 . 1 1 130 130 CYS CB C 13 38.294 . . 1 . . . . 130 C CB . 15966 1 631 . 1 1 130 130 CYS N N 15 123.031 . . 1 . . . . 130 C N . 15966 1 632 . 1 1 131 131 ALA H H 1 8.741 . . 1 . . . . 131 A HN . 15966 1 633 . 1 1 131 131 ALA C C 13 177.755 . . . . . . . 131 A CO . 15966 1 634 . 1 1 131 131 ALA CA C 13 53.491 . . 1 . . . . 131 A CA . 15966 1 635 . 1 1 131 131 ALA CB C 13 18.731 . . 1 . . . . 131 A CB . 15966 1 636 . 1 1 131 131 ALA N N 15 121.344 . . 1 . . . . 131 A N . 15966 1 637 . 1 1 132 132 GLU H H 1 7.102 . . 1 . . . . 132 E HN . 15966 1 638 . 1 1 132 132 GLU C C 13 177.574 . . . . . . . 132 E CO . 15966 1 639 . 1 1 132 132 GLU CA C 13 56.452 . . 1 . . . . 132 E CA . 15966 1 640 . 1 1 132 132 GLU CB C 13 29.694 . . 1 . . . . 132 E CB . 15966 1 641 . 1 1 132 132 GLU N N 15 116.699 . . 1 . . . . 132 E N . 15966 1 642 . 1 1 133 133 ARG H H 1 8.810 . . 1 . . . . 133 R HN . 15966 1 643 . 1 1 133 133 ARG C C 13 176.148 . . . . . . . 133 R CO . 15966 1 644 . 1 1 133 133 ARG CA C 13 56.597 . . 1 . . . . 133 R CA . 15966 1 645 . 1 1 133 133 ARG CB C 13 28.584 . . 1 . . . . 133 R CB . 15966 1 646 . 1 1 133 133 ARG N N 15 127.506 . . 1 . . . . 133 R N . 15966 1 647 . 1 1 134 134 GLN H H 1 9.796 . . 1 . . . . 134 Q HN . 15966 1 648 . 1 1 134 134 GLN C C 13 175.225 . . . . . . . 134 Q CO . 15966 1 649 . 1 1 134 134 GLN CA C 13 57.748 . . 1 . . . . 134 Q CA . 15966 1 650 . 1 1 134 134 GLN CB C 13 35.351 . . 1 . . . . 134 Q CB . 15966 1 651 . 1 1 134 134 GLN N N 15 122.401 . . 1 . . . . 134 Q N . 15966 1 652 . 1 1 135 135 TRP H H 1 8.901 . . 1 . . . . 135 W HN . 15966 1 653 . 1 1 135 135 TRP HE1 H 1 10.510 . . 1 . . . . 135 W HE1 . 15966 1 654 . 1 1 135 135 TRP C C 13 172.162 . . . . . . . 135 W CO . 15966 1 655 . 1 1 135 135 TRP CA C 13 60.084 . . 1 . . . . 135 W CA . 15966 1 656 . 1 1 135 135 TRP CB C 13 31.102 . . 1 . . . . 135 W CB . 15966 1 657 . 1 1 135 135 TRP N N 15 122.875 . . 1 . . . . 135 W N . 15966 1 658 . 1 1 135 135 TRP NE1 N 15 131.560 . . 1 . . . . 135 W NE1 . 15966 1 659 . 1 1 136 136 ASP H H 1 7.166 . . 1 . . . . 136 D HN . 15966 1 660 . 1 1 136 136 ASP C C 13 172.348 . . . . . . . 136 D CO . 15966 1 661 . 1 1 136 136 ASP CA C 13 51.750 . . 1 . . . . 136 D CA . 15966 1 662 . 1 1 136 136 ASP CB C 13 43.938 . . 1 . . . . 136 D CB . 15966 1 663 . 1 1 136 136 ASP N N 15 124.973 . . 1 . . . . 136 D N . 15966 1 664 . 1 1 137 137 PHE H H 1 7.987 . . 1 . . . . 137 F HN . 15966 1 665 . 1 1 137 137 PHE C C 13 176.161 . . . . . . . 137 F CO . 15966 1 666 . 1 1 137 137 PHE CA C 13 56.742 . . 1 . . . . 137 F CA . 15966 1 667 . 1 1 137 137 PHE CB C 13 41.447 . . 1 . . . . 137 F CB . 15966 1 668 . 1 1 137 137 PHE N N 15 118.180 . . 1 . . . . 137 F N . 15966 1 669 . 1 1 138 138 LEU H H 1 9.009 . . 1 . . . . 138 L HN . 15966 1 670 . 1 1 138 138 LEU C C 13 175.329 . . . . . . . 138 L CO . 15966 1 671 . 1 1 138 138 LEU CA C 13 55.287 . . 1 . . . . 138 L CA . 15966 1 672 . 1 1 138 138 LEU CB C 13 38.356 . . 1 . . . . 138 L CB . 15966 1 673 . 1 1 138 138 LEU N N 15 126.743 . . 1 . . . . 138 L N . 15966 1 674 . 1 1 139 139 GLY H H 1 8.194 . . 1 . . . . 139 G HN . 15966 1 675 . 1 1 139 139 GLY C C 13 174.034 . . . . . . . 139 G CO . 15966 1 676 . 1 1 139 139 GLY CA C 13 44.734 . . 1 . . . . 139 G CA . 15966 1 677 . 1 1 139 139 GLY N N 15 102.807 . . 1 . . . . 139 G N . 15966 1 678 . 1 1 140 140 LEU H H 1 7.516 . . 1 . . . . 140 L HN . 15966 1 679 . 1 1 140 140 LEU C C 13 176.447 . . . . . . . 140 L CO . 15966 1 680 . 1 1 140 140 LEU CA C 13 53.728 . . 1 . . . . 140 L CA . 15966 1 681 . 1 1 140 140 LEU CB C 13 41.377 . . 1 . . . . 140 L CB . 15966 1 682 . 1 1 140 140 LEU N N 15 121.711 . . 1 . . . . 140 L N . 15966 1 683 . 1 1 141 141 GLU H H 1 7.818 . . 1 . . . . 141 E HN . 15966 1 684 . 1 1 141 141 GLU C C 13 179.030 . . . . . . . 141 E CO . 15966 1 685 . 1 1 141 141 GLU CA C 13 55.180 . . 1 . . . . 141 E CA . 15966 1 686 . 1 1 141 141 GLU CB C 13 30.661 . . 1 . . . . 141 E CB . 15966 1 687 . 1 1 141 141 GLU N N 15 123.429 . . 1 . . . . 141 E N . 15966 1 688 . 1 1 142 142 MET H H 1 9.041 . . 1 . . . . 142 M HN . 15966 1 689 . 1 1 142 142 MET C C 13 173.942 . . . . . . . 142 M CO . 15966 1 690 . 1 1 142 142 MET CA C 13 62.196 . . 1 . . . . 142 M CA . 15966 1 691 . 1 1 142 142 MET CB C 13 30.899 . . 1 . . . . 142 M CB . 15966 1 692 . 1 1 142 142 MET N N 15 123.227 . . 1 . . . . 142 M N . 15966 1 693 . 1 1 143 143 PRO C C 13 176.957 . . . . . . . 143 P CO . 15966 1 694 . 1 1 143 143 PRO CA C 13 65.553 . . 1 . . . . 143 P CA . 15966 1 695 . 1 1 143 143 PRO CB C 13 29.359 . . 1 . . . . 143 P CB . 15966 1 696 . 1 1 144 144 GLN H H 1 7.217 . . 1 . . . . 144 Q HN . 15966 1 697 . 1 1 144 144 GLN C C 13 177.844 . . . . . . . 144 Q CO . 15966 1 698 . 1 1 144 144 GLN CA C 13 59.571 . . 1 . . . . 144 Q CA . 15966 1 699 . 1 1 144 144 GLN CB C 13 28.097 . . 1 . . . . 144 Q CB . 15966 1 700 . 1 1 144 144 GLN N N 15 114.960 . . 1 . . . . 144 Q N . 15966 1 701 . 1 1 145 145 TRP H H 1 7.260 . . 1 . . . . 145 W HN . 15966 1 702 . 1 1 145 145 TRP HE1 H 1 10.259 . . 1 . . . . 145 W HE1 . 15966 1 703 . 1 1 145 145 TRP C C 13 178.711 . . . . . . . 145 W CO . 15966 1 704 . 1 1 145 145 TRP CA C 13 60.675 . . 1 . . . . 145 W CA . 15966 1 705 . 1 1 145 145 TRP CB C 13 29.604 . . 1 . . . . 145 W CB . 15966 1 706 . 1 1 145 145 TRP N N 15 118.012 . . 1 . . . . 145 W N . 15966 1 707 . 1 1 145 145 TRP NE1 N 15 131.158 . . 1 . . . . 145 W NE1 . 15966 1 708 . 1 1 146 146 LEU H H 1 8.080 . . 1 . . . . 146 L HN . 15966 1 709 . 1 1 146 146 LEU C C 13 176.974 . . . . . . . 146 L CO . 15966 1 710 . 1 1 146 146 LEU CA C 13 56.300 . . 1 . . . . 146 L CA . 15966 1 711 . 1 1 146 146 LEU CB C 13 40.604 . . 1 . . . . 146 L CB . 15966 1 712 . 1 1 146 146 LEU N N 15 117.572 . . 1 . . . . 146 L N . 15966 1 713 . 1 1 147 147 LEU H H 1 8.077 . . 1 . . . . 147 L HN . 15966 1 714 . 1 1 147 147 LEU C C 13 178.637 . . . . . . . 147 L CO . 15966 1 715 . 1 1 147 147 LEU CA C 13 58.345 . . 1 . . . . 147 L CA . 15966 1 716 . 1 1 147 147 LEU CB C 13 40.130 . . 1 . . . . 147 L CB . 15966 1 717 . 1 1 147 147 LEU N N 15 124.235 . . 1 . . . . 147 L N . 15966 1 718 . 1 1 148 148 GLY H H 1 7.579 . . 1 . . . . 148 G HN . 15966 1 719 . 1 1 148 148 GLY C C 13 174.373 . . . . . . . 148 G CO . 15966 1 720 . 1 1 148 148 GLY CA C 13 47.589 . . 1 . . . . 148 G CA . 15966 1 721 . 1 1 148 148 GLY N N 15 104.688 . . 1 . . . . 148 G N . 15966 1 722 . 1 1 149 149 ILE H H 1 8.205 . . 1 . . . . 149 I HN . 15966 1 723 . 1 1 149 149 ILE C C 13 177.739 . . . . . . . 149 I CO . 15966 1 724 . 1 1 149 149 ILE CA C 13 65.427 . . 1 . . . . 149 I CA . 15966 1 725 . 1 1 149 149 ILE CB C 13 37.279 . . 1 . . . . 149 I CB . 15966 1 726 . 1 1 149 149 ILE N N 15 122.006 . . 1 . . . . 149 I N . 15966 1 727 . 1 1 150 150 PHE H H 1 9.369 . . 1 . . . . 150 F HN . 15966 1 728 . 1 1 150 150 PHE C C 13 178.878 . . . . . . . 150 F CO . 15966 1 729 . 1 1 150 150 PHE CA C 13 63.086 . . 1 . . . . 150 F CA . 15966 1 730 . 1 1 150 150 PHE CB C 13 37.657 . . 1 . . . . 150 F CB . 15966 1 731 . 1 1 150 150 PHE N N 15 119.123 . . 1 . . . . 150 F N . 15966 1 732 . 1 1 151 151 ILE H H 1 8.665 . . 1 . . . . 151 I HN . 15966 1 733 . 1 1 151 151 ILE C C 13 177.271 . . . . . . . 151 I CO . 15966 1 734 . 1 1 151 151 ILE CA C 13 65.677 . . 1 . . . . 151 I CA . 15966 1 735 . 1 1 151 151 ILE CB C 13 36.086 . . 1 . . . . 151 I CB . 15966 1 736 . 1 1 151 151 ILE N N 15 120.869 . . 1 . . . . 151 I N . 15966 1 737 . 1 1 152 152 ALA H H 1 8.286 . . 1 . . . . 152 A HN . 15966 1 738 . 1 1 152 152 ALA C C 13 179.308 . . . . . . . 152 A CO . 15966 1 739 . 1 1 152 152 ALA CA C 13 55.877 . . 1 . . . . 152 A CA . 15966 1 740 . 1 1 152 152 ALA CB C 13 16.510 . . 1 . . . . 152 A CB . 15966 1 741 . 1 1 152 152 ALA N N 15 123.630 . . 1 . . . . 152 A N . 15966 1 742 . 1 1 153 153 TYR H H 1 8.935 . . 1 . . . . 153 Y HN . 15966 1 743 . 1 1 153 153 TYR C C 13 179.559 . . . . . . . 153 Y CO . 15966 1 744 . 1 1 153 153 TYR CA C 13 63.350 . . 1 . . . . 153 Y CA . 15966 1 745 . 1 1 153 153 TYR CB C 13 38.866 . . 1 . . . . 153 Y CB . 15966 1 746 . 1 1 153 153 TYR N N 15 115.956 . . 1 . . . . 153 Y N . 15966 1 747 . 1 1 154 154 LEU H H 1 8.727 . . 1 . . . . 154 L HN . 15966 1 748 . 1 1 154 154 LEU C C 13 177.312 . . . . . . . 154 L CO . 15966 1 749 . 1 1 154 154 LEU CA C 13 57.977 . . 1 . . . . 154 L CA . 15966 1 750 . 1 1 154 154 LEU CB C 13 41.279 . . 1 . . . . 154 L CB . 15966 1 751 . 1 1 154 154 LEU N N 15 122.384 . . 1 . . . . 154 L N . 15966 1 752 . 1 1 155 155 ILE H H 1 8.967 . . 1 . . . . 155 I HN . 15966 1 753 . 1 1 155 155 ILE C C 13 177.707 . . . . . . . 155 I CO . 15966 1 754 . 1 1 155 155 ILE CA C 13 64.879 . . 1 . . . . 155 I CA . 15966 1 755 . 1 1 155 155 ILE CB C 13 36.695 . . 1 . . . . 155 I CB . 15966 1 756 . 1 1 155 155 ILE N N 15 119.157 . . 1 . . . . 155 I N . 15966 1 757 . 1 1 156 156 VAL H H 1 8.324 . . 1 . . . . 156 V HN . 15966 1 758 . 1 1 156 156 VAL C C 13 176.402 . . . . . . . 156 V CO . 15966 1 759 . 1 1 156 156 VAL CA C 13 67.196 . . 1 . . . . 156 V CA . 15966 1 760 . 1 1 156 156 VAL CB C 13 30.652 . . 1 . . . . 156 V CB . 15966 1 761 . 1 1 156 156 VAL N N 15 118.102 . . 1 . . . . 156 V N . 15966 1 762 . 1 1 157 157 ALA H H 1 7.537 . . 1 . . . . 157 A HN . 15966 1 763 . 1 1 157 157 ALA C C 13 179.299 . . . . . . . 157 A CO . 15966 1 764 . 1 1 157 157 ALA CA C 13 54.678 . . 1 . . . . 157 A CA . 15966 1 765 . 1 1 157 157 ALA CB C 13 15.044 . . 1 . . . . 157 A CB . 15966 1 766 . 1 1 157 157 ALA N N 15 122.495 . . 1 . . . . 157 A N . 15966 1 767 . 1 1 158 158 VAL H H 1 7.828 . . 1 . . . . 158 V HN . 15966 1 768 . 1 1 158 158 VAL C C 13 177.556 . . . . . . . 158 V CO . 15966 1 769 . 1 1 158 158 VAL CA C 13 66.637 . . 1 . . . . 158 V CA . 15966 1 770 . 1 1 158 158 VAL CB C 13 30.215 . . 1 . . . . 158 V CB . 15966 1 771 . 1 1 158 158 VAL N N 15 116.557 . . 1 . . . . 158 V N . 15966 1 772 . 1 1 159 159 LEU H H 1 8.086 . . 1 . . . . 159 L HN . 15966 1 773 . 1 1 159 159 LEU C C 13 178.692 . . . . . . . 159 L CO . 15966 1 774 . 1 1 159 159 LEU CA C 13 57.458 . . 1 . . . . 159 L CA . 15966 1 775 . 1 1 159 159 LEU CB C 13 40.767 . . 1 . . . . 159 L CB . 15966 1 776 . 1 1 159 159 LEU N N 15 118.831 . . 1 . . . . 159 L N . 15966 1 777 . 1 1 160 160 VAL H H 1 8.537 . . 1 . . . . 160 V HN . 15966 1 778 . 1 1 160 160 VAL C C 13 180.205 . . . . . . . 160 V CO . 15966 1 779 . 1 1 160 160 VAL CA C 13 66.928 . . 1 . . . . 160 V CA . 15966 1 780 . 1 1 160 160 VAL CB C 13 30.172 . . 1 . . . . 160 V CB . 15966 1 781 . 1 1 160 160 VAL N N 15 119.628 . . 1 . . . . 160 V N . 15966 1 782 . 1 1 161 161 VAL H H 1 8.452 . . 1 . . . . 161 V HN . 15966 1 783 . 1 1 161 161 VAL C C 13 178.329 . . . . . . . 161 V CO . 15966 1 784 . 1 1 161 161 VAL CA C 13 67.228 . . 1 . . . . 161 V CA . 15966 1 785 . 1 1 161 161 VAL CB C 13 30.416 . . 1 . . . . 161 V CB . 15966 1 786 . 1 1 161 161 VAL N N 15 124.125 . . 1 . . . . 161 V N . 15966 1 787 . 1 1 162 162 ILE H H 1 8.500 . . 1 . . . . 162 I HN . 15966 1 788 . 1 1 162 162 ILE C C 13 175.786 . . . . . . . 162 I CO . 15966 1 789 . 1 1 162 162 ILE CA C 13 63.857 . . 1 . . . . 162 I CA . 15966 1 790 . 1 1 162 162 ILE CB C 13 36.706 . . 1 . . . . 162 I CB . 15966 1 791 . 1 1 162 162 ILE N N 15 115.500 . . 1 . . . . 162 I N . 15966 1 792 . 1 1 163 163 SER H H 1 7.685 . . 1 . . . . 163 S HN . 15966 1 793 . 1 1 163 163 SER C C 13 175.880 . . . . . . . 163 S CO . 15966 1 794 . 1 1 163 163 SER CA C 13 60.135 . . 1 . . . . 163 S CA . 15966 1 795 . 1 1 163 163 SER CB C 13 63.261 . . 1 . . . . 163 S CB . 15966 1 796 . 1 1 163 163 SER N N 15 113.991 . . 1 . . . . 163 S N . 15966 1 797 . 1 1 164 164 GLN H H 1 7.770 . . 1 . . . . 164 Q HN . 15966 1 798 . 1 1 164 164 GLN C C 13 178.699 . . . . . . . 164 Q CO . 15966 1 799 . 1 1 164 164 GLN CA C 13 55.641 . . 1 . . . . 164 Q CA . 15966 1 800 . 1 1 164 164 GLN N N 15 121.357 . . 1 . . . . 164 Q N . 15966 1 801 . 1 1 165 165 PRO C C 13 176.166 . . . . . . . 165 P CO . 15966 1 802 . 1 1 165 165 PRO CA C 13 63.121 . . 1 . . . . 165 P CA . 15966 1 803 . 1 1 165 165 PRO CB C 13 29.640 . . 1 . . . . 165 P CB . 15966 1 804 . 1 1 166 166 PHE H H 1 7.618 . . 1 . . . . 166 F HN . 15966 1 805 . 1 1 166 166 PHE C C 13 175.045 . . . . . . . 166 F CO . 15966 1 806 . 1 1 166 166 PHE CA C 13 57.917 . . 1 . . . . 166 F CA . 15966 1 807 . 1 1 166 166 PHE CB C 13 38.392 . . 1 . . . . 166 F CB . 15966 1 808 . 1 1 166 166 PHE N N 15 120.245 . . 1 . . . . 166 F N . 15966 1 809 . 1 1 167 167 LYS H H 1 8.003 . . 1 . . . . 167 K HN . 15966 1 810 . 1 1 167 167 LYS C C 13 176.252 . . . . . . . 167 K CO . 15966 1 811 . 1 1 167 167 LYS CA C 13 55.839 . . 1 . . . . 167 K CA . 15966 1 812 . 1 1 167 167 LYS CB C 13 32.368 . . 1 . . . . 167 K CB . 15966 1 813 . 1 1 167 167 LYS N N 15 121.820 . . 1 . . . . 167 K N . 15966 1 814 . 1 1 168 168 ALA H H 1 8.093 . . 1 . . . . 168 A HN . 15966 1 815 . 1 1 168 168 ALA C C 13 177.305 . . . . . . . 168 A CO . 15966 1 816 . 1 1 168 168 ALA CA C 13 52.183 . . 1 . . . . 168 A CA . 15966 1 817 . 1 1 168 168 ALA CB C 13 18.801 . . 1 . . . . 168 A CB . 15966 1 818 . 1 1 168 168 ALA N N 15 124.760 . . 1 . . . . 168 A N . 15966 1 819 . 1 1 169 169 LYS H H 1 8.180 . . 1 . . . . 169 K HN . 15966 1 820 . 1 1 169 169 LYS N N 15 120.508 . . 1 . . . . 169 K N . 15966 1 821 . 1 1 172 172 ASP C C 13 176.440 . . . . . . . 172 D CO . 15966 1 822 . 1 1 172 172 ASP CA C 13 54.218 . . 1 . . . . 172 D CA . 15966 1 823 . 1 1 172 172 ASP CB C 13 40.642 . . 1 . . . . 172 D CB . 15966 1 824 . 1 1 173 173 LEU H H 1 7.906 . . 1 . . . . 173 L HN . 15966 1 825 . 1 1 173 173 LEU C C 13 176.846 . . . . . . . 173 L CO . 15966 1 826 . 1 1 173 173 LEU CA C 13 55.788 . . 1 . . . . 173 L CA . 15966 1 827 . 1 1 173 173 LEU CB C 13 41.462 . . 1 . . . . 173 L CB . 15966 1 828 . 1 1 173 173 LEU N N 15 122.173 . . 1 . . . . 173 L N . 15966 1 829 . 1 1 174 174 PHE H H 1 7.929 . . 1 . . . . 174 F HN . 15966 1 830 . 1 1 174 174 PHE C C 13 176.264 . . . . . . . 174 F CO . 15966 1 831 . 1 1 174 174 PHE CA C 13 57.225 . . 1 . . . . 174 F CA . 15966 1 832 . 1 1 174 174 PHE CB C 13 38.627 . . 1 . . . . 174 F CB . 15966 1 833 . 1 1 174 174 PHE N N 15 117.074 . . 1 . . . . 174 F N . 15966 1 834 . 1 1 175 175 GLY H H 1 8.041 . . 1 . . . . 175 G HN . 15966 1 835 . 1 1 175 175 GLY C C 13 174.274 . . . . . . . 175 G CO . 15966 1 836 . 1 1 175 175 GLY CA C 13 45.288 . . 1 . . . . 175 G CA . 15966 1 837 . 1 1 175 175 GLY N N 15 109.436 . . 1 . . . . 175 G N . 15966 1 838 . 1 1 176 176 ARG H H 1 8.162 . . 1 . . . . 176 R HN . 15966 1 839 . 1 1 176 176 ARG N N 15 120.588 . . 1 . . . . 176 R N . 15966 1 stop_ save_