data_19664 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19664 _Entry.Title ; Structure of EcDsbA-sulfonamide complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-12-08 _Entry.Accession_date 2013-12-08 _Entry.Last_release_date 2014-01-02 _Entry.Original_release_date 2014-01-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _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.ORCID _Entry_author.Entry_ID 1 Martin Williams . L. . . 19664 2 Biswaranjan Mohanty . . . . 19664 3 Bradley Doak . C. . . 19664 4 Mansha Vazirani . . . . 19664 5 Wolfgang Bermel . . . . 19664 6 David Chalmers . K. . . 19664 7 Jamie Simpson . S. . . 19664 8 Glenn King . F. . . 19664 9 Mehdi Mobli . . . . 19664 10 Martin Scanlon . J. . . 19664 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 1 'not applicable' 'not applicable' . 19664 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'protein-ligand complex' . 19664 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19664 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 106 19664 '1H chemical shifts' 315 19664 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 1 . . 2017-02-02 . original BMRB . 19664 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19665 'VcDsbA-benzimidazole complex' 19664 PDB 2MI3 'BMRB Entry Tracking System' 19664 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 19664 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structure of EcDsbA-sulfonamide complex ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Biswaranjan Mohanty . . . . 19664 1 2 Martin Williams . L. . . 19664 1 3 Biswaranjan Mohanty . . . . 19664 1 4 Martin Williams . L. . . 19664 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19664 _Assembly.ID 1 _Assembly.Name 'EcDsbA-sulfonamide complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 EcDsbA 1 $EcDsbA A . yes native no no . . . 19664 1 2 sulfonamide 2 $entity_SFQ B . no native no no . . . 19664 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 disulfide single . 1 EcDsbA 1 CYS 30 30 SG . 1 EcDsbA 1 CYS 33 33 SG . EcDsbA 30 CYS SG . EcDsbA 33 CYS SG 19664 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EcDsbA _Entity.Sf_category entity _Entity.Sf_framecode EcDsbA _Entity.Entry_ID 19664 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name EcDsbA _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 ; AQYEDGKQYTTLEKPVAGAP QVLEFFSFFCPHCYQFEEVL HISDNVKKKLPEGVKMTKYH VNFMGGDLGKDLTQAWAVAM ALGVEDKVTVPLFEGVQKTQ TIRSASDIRDVFINAGIKGE EYDAAWNSFVVKSLVAQQEK AAADVQLRGVPAMFVNGKYQ LNPQGMDTSNMDVFVQQYAD TVKYLSEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 188 _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 . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 21026.014 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 ALA . 19664 1 2 2 GLN . 19664 1 3 3 TYR . 19664 1 4 4 GLU . 19664 1 5 5 ASP . 19664 1 6 6 GLY . 19664 1 7 7 LYS . 19664 1 8 8 GLN . 19664 1 9 9 TYR . 19664 1 10 10 THR . 19664 1 11 11 THR . 19664 1 12 12 LEU . 19664 1 13 13 GLU . 19664 1 14 14 LYS . 19664 1 15 15 PRO . 19664 1 16 16 VAL . 19664 1 17 17 ALA . 19664 1 18 18 GLY . 19664 1 19 19 ALA . 19664 1 20 20 PRO . 19664 1 21 21 GLN . 19664 1 22 22 VAL . 19664 1 23 23 LEU . 19664 1 24 24 GLU . 19664 1 25 25 PHE . 19664 1 26 26 PHE . 19664 1 27 27 SER . 19664 1 28 28 PHE . 19664 1 29 29 PHE . 19664 1 30 30 CYS . 19664 1 31 31 PRO . 19664 1 32 32 HIS . 19664 1 33 33 CYS . 19664 1 34 34 TYR . 19664 1 35 35 GLN . 19664 1 36 36 PHE . 19664 1 37 37 GLU . 19664 1 38 38 GLU . 19664 1 39 39 VAL . 19664 1 40 40 LEU . 19664 1 41 41 HIS . 19664 1 42 42 ILE . 19664 1 43 43 SER . 19664 1 44 44 ASP . 19664 1 45 45 ASN . 19664 1 46 46 VAL . 19664 1 47 47 LYS . 19664 1 48 48 LYS . 19664 1 49 49 LYS . 19664 1 50 50 LEU . 19664 1 51 51 PRO . 19664 1 52 52 GLU . 19664 1 53 53 GLY . 19664 1 54 54 VAL . 19664 1 55 55 LYS . 19664 1 56 56 MET . 19664 1 57 57 THR . 19664 1 58 58 LYS . 19664 1 59 59 TYR . 19664 1 60 60 HIS . 19664 1 61 61 VAL . 19664 1 62 62 ASN . 19664 1 63 63 PHE . 19664 1 64 64 MET . 19664 1 65 65 GLY . 19664 1 66 66 GLY . 19664 1 67 67 ASP . 19664 1 68 68 LEU . 19664 1 69 69 GLY . 19664 1 70 70 LYS . 19664 1 71 71 ASP . 19664 1 72 72 LEU . 19664 1 73 73 THR . 19664 1 74 74 GLN . 19664 1 75 75 ALA . 19664 1 76 76 TRP . 19664 1 77 77 ALA . 19664 1 78 78 VAL . 19664 1 79 79 ALA . 19664 1 80 80 MET . 19664 1 81 81 ALA . 19664 1 82 82 LEU . 19664 1 83 83 GLY . 19664 1 84 84 VAL . 19664 1 85 85 GLU . 19664 1 86 86 ASP . 19664 1 87 87 LYS . 19664 1 88 88 VAL . 19664 1 89 89 THR . 19664 1 90 90 VAL . 19664 1 91 91 PRO . 19664 1 92 92 LEU . 19664 1 93 93 PHE . 19664 1 94 94 GLU . 19664 1 95 95 GLY . 19664 1 96 96 VAL . 19664 1 97 97 GLN . 19664 1 98 98 LYS . 19664 1 99 99 THR . 19664 1 100 100 GLN . 19664 1 101 101 THR . 19664 1 102 102 ILE . 19664 1 103 103 ARG . 19664 1 104 104 SER . 19664 1 105 105 ALA . 19664 1 106 106 SER . 19664 1 107 107 ASP . 19664 1 108 108 ILE . 19664 1 109 109 ARG . 19664 1 110 110 ASP . 19664 1 111 111 VAL . 19664 1 112 112 PHE . 19664 1 113 113 ILE . 19664 1 114 114 ASN . 19664 1 115 115 ALA . 19664 1 116 116 GLY . 19664 1 117 117 ILE . 19664 1 118 118 LYS . 19664 1 119 119 GLY . 19664 1 120 120 GLU . 19664 1 121 121 GLU . 19664 1 122 122 TYR . 19664 1 123 123 ASP . 19664 1 124 124 ALA . 19664 1 125 125 ALA . 19664 1 126 126 TRP . 19664 1 127 127 ASN . 19664 1 128 128 SER . 19664 1 129 129 PHE . 19664 1 130 130 VAL . 19664 1 131 131 VAL . 19664 1 132 132 LYS . 19664 1 133 133 SER . 19664 1 134 134 LEU . 19664 1 135 135 VAL . 19664 1 136 136 ALA . 19664 1 137 137 GLN . 19664 1 138 138 GLN . 19664 1 139 139 GLU . 19664 1 140 140 LYS . 19664 1 141 141 ALA . 19664 1 142 142 ALA . 19664 1 143 143 ALA . 19664 1 144 144 ASP . 19664 1 145 145 VAL . 19664 1 146 146 GLN . 19664 1 147 147 LEU . 19664 1 148 148 ARG . 19664 1 149 149 GLY . 19664 1 150 150 VAL . 19664 1 151 151 PRO . 19664 1 152 152 ALA . 19664 1 153 153 MET . 19664 1 154 154 PHE . 19664 1 155 155 VAL . 19664 1 156 156 ASN . 19664 1 157 157 GLY . 19664 1 158 158 LYS . 19664 1 159 159 TYR . 19664 1 160 160 GLN . 19664 1 161 161 LEU . 19664 1 162 162 ASN . 19664 1 163 163 PRO . 19664 1 164 164 GLN . 19664 1 165 165 GLY . 19664 1 166 166 MET . 19664 1 167 167 ASP . 19664 1 168 168 THR . 19664 1 169 169 SER . 19664 1 170 170 ASN . 19664 1 171 171 MET . 19664 1 172 172 ASP . 19664 1 173 173 VAL . 19664 1 174 174 PHE . 19664 1 175 175 VAL . 19664 1 176 176 GLN . 19664 1 177 177 GLN . 19664 1 178 178 TYR . 19664 1 179 179 ALA . 19664 1 180 180 ASP . 19664 1 181 181 THR . 19664 1 182 182 VAL . 19664 1 183 183 LYS . 19664 1 184 184 TYR . 19664 1 185 185 LEU . 19664 1 186 186 SER . 19664 1 187 187 GLU . 19664 1 188 188 LYS . 19664 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 . ALA 1 1 19664 1 . GLN 2 2 19664 1 . TYR 3 3 19664 1 . GLU 4 4 19664 1 . ASP 5 5 19664 1 . GLY 6 6 19664 1 . LYS 7 7 19664 1 . GLN 8 8 19664 1 . TYR 9 9 19664 1 . THR 10 10 19664 1 . THR 11 11 19664 1 . LEU 12 12 19664 1 . GLU 13 13 19664 1 . LYS 14 14 19664 1 . PRO 15 15 19664 1 . VAL 16 16 19664 1 . ALA 17 17 19664 1 . GLY 18 18 19664 1 . ALA 19 19 19664 1 . PRO 20 20 19664 1 . GLN 21 21 19664 1 . VAL 22 22 19664 1 . LEU 23 23 19664 1 . GLU 24 24 19664 1 . PHE 25 25 19664 1 . PHE 26 26 19664 1 . SER 27 27 19664 1 . PHE 28 28 19664 1 . PHE 29 29 19664 1 . CYS 30 30 19664 1 . PRO 31 31 19664 1 . HIS 32 32 19664 1 . CYS 33 33 19664 1 . TYR 34 34 19664 1 . GLN 35 35 19664 1 . PHE 36 36 19664 1 . GLU 37 37 19664 1 . GLU 38 38 19664 1 . VAL 39 39 19664 1 . LEU 40 40 19664 1 . HIS 41 41 19664 1 . ILE 42 42 19664 1 . SER 43 43 19664 1 . ASP 44 44 19664 1 . ASN 45 45 19664 1 . VAL 46 46 19664 1 . LYS 47 47 19664 1 . LYS 48 48 19664 1 . LYS 49 49 19664 1 . LEU 50 50 19664 1 . PRO 51 51 19664 1 . GLU 52 52 19664 1 . GLY 53 53 19664 1 . VAL 54 54 19664 1 . LYS 55 55 19664 1 . MET 56 56 19664 1 . THR 57 57 19664 1 . LYS 58 58 19664 1 . TYR 59 59 19664 1 . HIS 60 60 19664 1 . VAL 61 61 19664 1 . ASN 62 62 19664 1 . PHE 63 63 19664 1 . MET 64 64 19664 1 . GLY 65 65 19664 1 . GLY 66 66 19664 1 . ASP 67 67 19664 1 . LEU 68 68 19664 1 . GLY 69 69 19664 1 . LYS 70 70 19664 1 . ASP 71 71 19664 1 . LEU 72 72 19664 1 . THR 73 73 19664 1 . GLN 74 74 19664 1 . ALA 75 75 19664 1 . TRP 76 76 19664 1 . ALA 77 77 19664 1 . VAL 78 78 19664 1 . ALA 79 79 19664 1 . MET 80 80 19664 1 . ALA 81 81 19664 1 . LEU 82 82 19664 1 . GLY 83 83 19664 1 . VAL 84 84 19664 1 . GLU 85 85 19664 1 . ASP 86 86 19664 1 . LYS 87 87 19664 1 . VAL 88 88 19664 1 . THR 89 89 19664 1 . VAL 90 90 19664 1 . PRO 91 91 19664 1 . LEU 92 92 19664 1 . PHE 93 93 19664 1 . GLU 94 94 19664 1 . GLY 95 95 19664 1 . VAL 96 96 19664 1 . GLN 97 97 19664 1 . LYS 98 98 19664 1 . THR 99 99 19664 1 . GLN 100 100 19664 1 . THR 101 101 19664 1 . ILE 102 102 19664 1 . ARG 103 103 19664 1 . SER 104 104 19664 1 . ALA 105 105 19664 1 . SER 106 106 19664 1 . ASP 107 107 19664 1 . ILE 108 108 19664 1 . ARG 109 109 19664 1 . ASP 110 110 19664 1 . VAL 111 111 19664 1 . PHE 112 112 19664 1 . ILE 113 113 19664 1 . ASN 114 114 19664 1 . ALA 115 115 19664 1 . GLY 116 116 19664 1 . ILE 117 117 19664 1 . LYS 118 118 19664 1 . GLY 119 119 19664 1 . GLU 120 120 19664 1 . GLU 121 121 19664 1 . TYR 122 122 19664 1 . ASP 123 123 19664 1 . ALA 124 124 19664 1 . ALA 125 125 19664 1 . TRP 126 126 19664 1 . ASN 127 127 19664 1 . SER 128 128 19664 1 . PHE 129 129 19664 1 . VAL 130 130 19664 1 . VAL 131 131 19664 1 . LYS 132 132 19664 1 . SER 133 133 19664 1 . LEU 134 134 19664 1 . VAL 135 135 19664 1 . ALA 136 136 19664 1 . GLN 137 137 19664 1 . GLN 138 138 19664 1 . GLU 139 139 19664 1 . LYS 140 140 19664 1 . ALA 141 141 19664 1 . ALA 142 142 19664 1 . ALA 143 143 19664 1 . ASP 144 144 19664 1 . VAL 145 145 19664 1 . GLN 146 146 19664 1 . LEU 147 147 19664 1 . ARG 148 148 19664 1 . GLY 149 149 19664 1 . VAL 150 150 19664 1 . PRO 151 151 19664 1 . ALA 152 152 19664 1 . MET 153 153 19664 1 . PHE 154 154 19664 1 . VAL 155 155 19664 1 . ASN 156 156 19664 1 . GLY 157 157 19664 1 . LYS 158 158 19664 1 . TYR 159 159 19664 1 . GLN 160 160 19664 1 . LEU 161 161 19664 1 . ASN 162 162 19664 1 . PRO 163 163 19664 1 . GLN 164 164 19664 1 . GLY 165 165 19664 1 . MET 166 166 19664 1 . ASP 167 167 19664 1 . THR 168 168 19664 1 . SER 169 169 19664 1 . ASN 170 170 19664 1 . MET 171 171 19664 1 . ASP 172 172 19664 1 . VAL 173 173 19664 1 . PHE 174 174 19664 1 . VAL 175 175 19664 1 . GLN 176 176 19664 1 . GLN 177 177 19664 1 . TYR 178 178 19664 1 . ALA 179 179 19664 1 . ASP 180 180 19664 1 . THR 181 181 19664 1 . VAL 182 182 19664 1 . LYS 183 183 19664 1 . TYR 184 184 19664 1 . LEU 185 185 19664 1 . SER 186 186 19664 1 . GLU 187 187 19664 1 . LYS 188 188 19664 1 stop_ save_ save_entity_SFQ _Entity.Sf_category entity _Entity.Sf_framecode entity_SFQ _Entity.Entry_ID 19664 _Entity.ID 2 _Entity.BMRB_code SFQ _Entity.Name '2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 403.192 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid' BMRB 19664 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid' BMRB 19664 2 SFQ 'Three letter code' 19664 2 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 1 SFQ $chem_comp_SFQ 19664 2 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 19664 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $EcDsbA . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 19664 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 19664 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $EcDsbA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-21 . . . 19664 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SFQ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SFQ _Chem_comp.Entry_ID 19664 _Chem_comp.ID SFQ _Chem_comp.Provenance PDB _Chem_comp.Name '2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SFQ _Chem_comp.PDB_code SFQ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-12-25 _Chem_comp.Modified_date 2013-12-25 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SFQ _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 20 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C13H10INO4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H10 I N O4 S' _Chem_comp.Formula_weight 403.192 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2MI3 _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Ic1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)O SMILES ACDLabs 12.01 19664 SFQ InChI=1S/C13H10INO4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17) InChI InChI 1.03 19664 SFQ OC(=O)c1ccccc1N[S](=O)(=O)c2ccc(I)cc2 SMILES CACTVS 3.385 19664 SFQ OC(=O)c1ccccc1N[S](=O)(=O)c2ccc(I)cc2 SMILES_CANONICAL CACTVS 3.385 19664 SFQ PLJIQKJMJAHNRG-UHFFFAOYSA-N InChIKey InChI 1.03 19664 SFQ c1ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccc(cc2)I SMILES 'OpenEye OEToolkits' 1.7.6 19664 SFQ c1ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccc(cc2)I SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19664 SFQ stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2-[(4-iodophenyl)sulfonylamino]benzoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19664 SFQ '2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 19664 SFQ stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 8.756 . -15.849 . -6.068 . 3.481 0.597 -2.290 1 . 19664 SFQ C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 9.779 . -16.142 . -5.411 . 3.564 1.568 -1.564 2 . 19664 SFQ O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 10.385 . -17.208 . -5.650 . 3.800 2.786 -2.090 3 . 19664 SFQ C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 10.241 . -15.298 . -4.406 . 3.400 1.414 -0.108 4 . 19664 SFQ C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 11.391 . -15.647 . -3.709 . 3.494 2.527 0.732 5 . 19664 SFQ C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 11.886 . -14.816 . -2.712 . 3.339 2.376 2.092 6 . 19664 SFQ C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 11.229 . -13.630 . -2.408 . 3.091 1.125 2.635 7 . 19664 SFQ C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 10.079 . -13.272 . -3.102 . 2.995 0.016 1.819 8 . 19664 SFQ C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 9.583 . -14.110 . -4.095 . 3.142 0.149 0.444 9 . 19664 SFQ N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 8.467 . -13.851 . -4.776 . 3.041 -0.965 -0.379 10 . 19664 SFQ S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 7.654 . -12.476 . -4.445 . 1.964 -2.169 -0.014 11 . 19664 SFQ O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 7.582 . -12.240 . -2.935 . 1.999 -3.082 -1.102 12 . 19664 SFQ O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 6.232 . -12.593 . -4.998 . 2.230 -2.551 1.329 13 . 19664 SFQ C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 8.457 . -11.124 . -5.210 . 0.356 -1.450 -0.018 14 . 19664 SFQ C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 9.225 . -11.342 . -6.348 . -0.386 -1.422 -1.184 15 . 19664 SFQ C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 9.831 . -10.267 . -6.989 . -1.647 -0.858 -1.188 16 . 19664 SFQ C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 9.673 . -8.981 . -6.486 . -2.168 -0.322 -0.024 17 . 19664 SFQ I1 I1 I1 I1 . I . . N 0 . . . 1 no no . . . . 10.564 . -7.375 . -7.486 . -4.081 0.533 -0.029 18 . 19664 SFQ C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 8.919 . -8.769 . -5.336 . -1.426 -0.350 1.143 19 . 19664 SFQ C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 8.311 . -9.842 . -4.696 . -0.167 -0.919 1.147 20 . 19664 SFQ H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 9.943 . -17.674 . -6.350 . 3.897 2.837 -3.051 21 . 19664 SFQ H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 11.903 . -16.569 . -3.943 . 3.688 3.504 0.315 22 . 19664 SFQ H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 12.781 . -15.092 . -2.174 . 3.412 3.237 2.740 23 . 19664 SFQ H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 11.612 . -12.985 . -1.631 . 2.971 1.018 3.703 24 . 19664 SFQ H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 9.573 . -12.347 . -2.871 . 2.801 -0.955 2.250 25 . 19664 SFQ H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 8.712 . -13.823 . -5.745 . 3.600 -1.037 -1.168 26 . 19664 SFQ H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 9.351 . -12.343 . -6.733 . 0.021 -1.842 -2.093 27 . 19664 SFQ H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 10.424 . -10.431 . -7.877 . -2.227 -0.836 -2.099 28 . 19664 SFQ H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 8.806 . -7.770 . -4.941 . -1.832 0.069 2.051 29 . 19664 SFQ H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 7.727 . -9.680 . -3.802 . 0.411 -0.945 2.059 30 . 19664 SFQ stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB O3 C13 no N 1 . 19664 SFQ 2 . SING C13 O4 no N 2 . 19664 SFQ 3 . SING C13 C8 no N 3 . 19664 SFQ 4 . DOUB C8 C9 yes N 4 . 19664 SFQ 5 . SING C8 C7 yes N 5 . 19664 SFQ 6 . SING C9 C10 yes N 6 . 19664 SFQ 7 . DOUB C10 C11 yes N 7 . 19664 SFQ 8 . SING C11 C12 yes N 8 . 19664 SFQ 9 . DOUB C12 C7 yes N 9 . 19664 SFQ 10 . SING C7 N1 no N 10 . 19664 SFQ 11 . SING N1 S1 no N 11 . 19664 SFQ 12 . DOUB S1 O1 no N 12 . 19664 SFQ 13 . DOUB S1 O2 no N 13 . 19664 SFQ 14 . SING S1 C4 no N 14 . 19664 SFQ 15 . DOUB C4 C2 yes N 15 . 19664 SFQ 16 . SING C4 C5 yes N 16 . 19664 SFQ 17 . SING C2 C1 yes N 17 . 19664 SFQ 18 . DOUB C1 C3 yes N 18 . 19664 SFQ 19 . SING C3 I1 no N 19 . 19664 SFQ 20 . SING C3 C6 yes N 20 . 19664 SFQ 21 . DOUB C6 C5 yes N 21 . 19664 SFQ 22 . SING O4 H1 no N 22 . 19664 SFQ 23 . SING C9 H9 no N 23 . 19664 SFQ 24 . SING C10 H10 no N 24 . 19664 SFQ 25 . SING C11 H11 no N 25 . 19664 SFQ 26 . SING C12 H12 no N 26 . 19664 SFQ 27 . SING N1 H14 no N 27 . 19664 SFQ 28 . SING C2 H2 no N 28 . 19664 SFQ 29 . SING C1 H13 no N 29 . 19664 SFQ 30 . SING C6 H6 no N 30 . 19664 SFQ 31 . SING C5 H5 no N 31 . 19664 SFQ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19664 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'EcDsbA-sulfonamide complex' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 EcDsbA '[U-100% 13C; U-100% 15N]' . . 1 $EcDsbA . . 0.4 . . mM . . . . 19664 1 2 sulfonamide 'natural abundance' . . 2 $entity_SFQ . . 1.5 . . mM . . . . 19664 1 3 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 19664 1 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 19664 _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' 50 . mM 19664 1 pH 6.8 . pH 19664 1 pressure 1 . atm 19664 1 temperature 300 . K 19664 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19664 _Software.ID 1 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 19664 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19664 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19664 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19664 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19664 2 stop_ save_ save_HADDOCK _Software.Sf_category software _Software.Sf_framecode HADDOCK _Software.Entry_ID 19664 _Software.ID 3 _Software.Name HADDOCK _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Alexandre Bonvin' . . 19664 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19664 3 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 19664 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19664 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19664 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 19664 _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 Bruker Avance . 900 . . . 19664 1 2 spectrometer_2 Bruker Avance . 800 . . . 19664 1 3 spectrometer_3 Bruker Avance . 600 . . . 19664 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 19664 _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 HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19664 1 2 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19664 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 19664 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 19664 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 19664 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 19664 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 19664 _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 HNCACB' . . . 19664 1 2 '3D HN(COCA)CB' . . . 19664 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 ALA HB1 H 1 1.398 0.02 . 1 . . . A 1 ALA HB1 . 19664 1 2 . 1 1 1 1 ALA HB2 H 1 1.398 0.02 . 1 . . . A 1 ALA HB2 . 19664 1 3 . 1 1 1 1 ALA HB3 H 1 1.398 0.02 . 1 . . . A 1 ALA HB3 . 19664 1 4 . 1 1 10 10 THR HG21 H 1 0.906 0.02 . 1 . . . A 10 THR HG21 . 19664 1 5 . 1 1 10 10 THR HG22 H 1 0.906 0.02 . 1 . . . A 10 THR HG22 . 19664 1 6 . 1 1 10 10 THR HG23 H 1 0.906 0.02 . 1 . . . A 10 THR HG23 . 19664 1 7 . 1 1 10 10 THR CG2 C 13 21.278 0.20 . 1 . . . A 10 THR CG2 . 19664 1 8 . 1 1 11 11 THR HG21 H 1 1.146 0.02 . 1 . . . A 11 THR HG21 . 19664 1 9 . 1 1 11 11 THR HG22 H 1 1.146 0.02 . 1 . . . A 11 THR HG22 . 19664 1 10 . 1 1 11 11 THR HG23 H 1 1.146 0.02 . 1 . . . A 11 THR HG23 . 19664 1 11 . 1 1 11 11 THR CG2 C 13 20.773 0.20 . 1 . . . A 11 THR CG2 . 19664 1 12 . 1 1 12 12 LEU HD11 H 1 0.727 0.02 . 1 . . . A 12 LEU HD11 . 19664 1 13 . 1 1 12 12 LEU HD12 H 1 0.727 0.02 . 1 . . . A 12 LEU HD12 . 19664 1 14 . 1 1 12 12 LEU HD13 H 1 0.727 0.02 . 1 . . . A 12 LEU HD13 . 19664 1 15 . 1 1 12 12 LEU HD21 H 1 0.847 0.02 . 1 . . . A 12 LEU HD21 . 19664 1 16 . 1 1 12 12 LEU HD22 H 1 0.847 0.02 . 1 . . . A 12 LEU HD22 . 19664 1 17 . 1 1 12 12 LEU HD23 H 1 0.847 0.02 . 1 . . . A 12 LEU HD23 . 19664 1 18 . 1 1 12 12 LEU CD1 C 13 23.871 0.20 . 1 . . . A 12 LEU CD1 . 19664 1 19 . 1 1 12 12 LEU CD2 C 13 22.592 0.20 . 1 . . . A 12 LEU CD2 . 19664 1 20 . 1 1 16 16 VAL HG11 H 1 0.676 0.02 . 1 . . . A 16 VAL HG11 . 19664 1 21 . 1 1 16 16 VAL HG12 H 1 0.676 0.02 . 1 . . . A 16 VAL HG12 . 19664 1 22 . 1 1 16 16 VAL HG13 H 1 0.676 0.02 . 1 . . . A 16 VAL HG13 . 19664 1 23 . 1 1 16 16 VAL HG21 H 1 0.605 0.02 . 1 . . . A 16 VAL HG21 . 19664 1 24 . 1 1 16 16 VAL HG22 H 1 0.605 0.02 . 1 . . . A 16 VAL HG22 . 19664 1 25 . 1 1 16 16 VAL HG23 H 1 0.605 0.02 . 1 . . . A 16 VAL HG23 . 19664 1 26 . 1 1 16 16 VAL CG1 C 13 20.859 0.20 . 1 . . . A 16 VAL CG1 . 19664 1 27 . 1 1 16 16 VAL CG2 C 13 20.685 0.20 . 1 . . . A 16 VAL CG2 . 19664 1 28 . 1 1 17 17 ALA HB1 H 1 1.167 0.02 . 1 . . . A 17 ALA HB1 . 19664 1 29 . 1 1 17 17 ALA HB2 H 1 1.167 0.02 . 1 . . . A 17 ALA HB2 . 19664 1 30 . 1 1 17 17 ALA HB3 H 1 1.167 0.02 . 1 . . . A 17 ALA HB3 . 19664 1 31 . 1 1 17 17 ALA CB C 13 17.873 0.20 . 1 . . . A 17 ALA CB . 19664 1 32 . 1 1 19 19 ALA HB1 H 1 0.961 0.02 . 1 . . . A 19 ALA HB1 . 19664 1 33 . 1 1 19 19 ALA HB2 H 1 0.961 0.02 . 1 . . . A 19 ALA HB2 . 19664 1 34 . 1 1 19 19 ALA HB3 H 1 0.961 0.02 . 1 . . . A 19 ALA HB3 . 19664 1 35 . 1 1 19 19 ALA CB C 13 16.491 0.20 . 1 . . . A 19 ALA CB . 19664 1 36 . 1 1 22 22 VAL HG11 H 1 0.747 0.02 . 1 . . . A 22 VAL HG11 . 19664 1 37 . 1 1 22 22 VAL HG12 H 1 0.747 0.02 . 1 . . . A 22 VAL HG12 . 19664 1 38 . 1 1 22 22 VAL HG13 H 1 0.747 0.02 . 1 . . . A 22 VAL HG13 . 19664 1 39 . 1 1 22 22 VAL HG21 H 1 0.578 0.02 . 1 . . . A 22 VAL HG21 . 19664 1 40 . 1 1 22 22 VAL HG22 H 1 0.578 0.02 . 1 . . . A 22 VAL HG22 . 19664 1 41 . 1 1 22 22 VAL HG23 H 1 0.578 0.02 . 1 . . . A 22 VAL HG23 . 19664 1 42 . 1 1 22 22 VAL CG1 C 13 22.127 0.20 . 1 . . . A 22 VAL CG1 . 19664 1 43 . 1 1 22 22 VAL CG2 C 13 20.607 0.20 . 1 . . . A 22 VAL CG2 . 19664 1 44 . 1 1 23 23 LEU HD11 H 1 -0.381 0.02 . 1 . . . A 23 LEU HD11 . 19664 1 45 . 1 1 23 23 LEU HD12 H 1 -0.381 0.02 . 1 . . . A 23 LEU HD12 . 19664 1 46 . 1 1 23 23 LEU HD13 H 1 -0.381 0.02 . 1 . . . A 23 LEU HD13 . 19664 1 47 . 1 1 23 23 LEU HD21 H 1 0.314 0.02 . 1 . . . A 23 LEU HD21 . 19664 1 48 . 1 1 23 23 LEU HD22 H 1 0.314 0.02 . 1 . . . A 23 LEU HD22 . 19664 1 49 . 1 1 23 23 LEU HD23 H 1 0.314 0.02 . 1 . . . A 23 LEU HD23 . 19664 1 50 . 1 1 23 23 LEU CD1 C 13 21.507 0.20 . 1 . . . A 23 LEU CD1 . 19664 1 51 . 1 1 23 23 LEU CD2 C 13 25.536 0.20 . 1 . . . A 23 LEU CD2 . 19664 1 52 . 1 1 39 39 VAL HG11 H 1 0.697 0.02 . 1 . . . A 39 VAL HG11 . 19664 1 53 . 1 1 39 39 VAL HG12 H 1 0.697 0.02 . 1 . . . A 39 VAL HG12 . 19664 1 54 . 1 1 39 39 VAL HG13 H 1 0.697 0.02 . 1 . . . A 39 VAL HG13 . 19664 1 55 . 1 1 39 39 VAL HG21 H 1 0.581 0.02 . 1 . . . A 39 VAL HG21 . 19664 1 56 . 1 1 39 39 VAL HG22 H 1 0.581 0.02 . 1 . . . A 39 VAL HG22 . 19664 1 57 . 1 1 39 39 VAL HG23 H 1 0.581 0.02 . 1 . . . A 39 VAL HG23 . 19664 1 58 . 1 1 39 39 VAL CG1 C 13 19.887 0.20 . 1 . . . A 39 VAL CG1 . 19664 1 59 . 1 1 39 39 VAL CG2 C 13 20.363 0.20 . 1 . . . A 39 VAL CG2 . 19664 1 60 . 1 1 40 40 LEU HD11 H 1 0.645 0.02 . 1 . . . A 40 LEU HD11 . 19664 1 61 . 1 1 40 40 LEU HD12 H 1 0.645 0.02 . 1 . . . A 40 LEU HD12 . 19664 1 62 . 1 1 40 40 LEU HD13 H 1 0.645 0.02 . 1 . . . A 40 LEU HD13 . 19664 1 63 . 1 1 40 40 LEU HD21 H 1 0.589 0.02 . 1 . . . A 40 LEU HD21 . 19664 1 64 . 1 1 40 40 LEU HD22 H 1 0.589 0.02 . 1 . . . A 40 LEU HD22 . 19664 1 65 . 1 1 40 40 LEU HD23 H 1 0.589 0.02 . 1 . . . A 40 LEU HD23 . 19664 1 66 . 1 1 40 40 LEU CD1 C 13 25.160 0.20 . 1 . . . A 40 LEU CD1 . 19664 1 67 . 1 1 40 40 LEU CD2 C 13 22.351 0.20 . 1 . . . A 40 LEU CD2 . 19664 1 68 . 1 1 42 42 ILE HG21 H 1 -0.250 0.02 . 1 . . . A 42 ILE HG21 . 19664 1 69 . 1 1 42 42 ILE HG22 H 1 -0.250 0.02 . 1 . . . A 42 ILE HG22 . 19664 1 70 . 1 1 42 42 ILE HG23 H 1 -0.250 0.02 . 1 . . . A 42 ILE HG23 . 19664 1 71 . 1 1 42 42 ILE HD11 H 1 -0.059 0.02 . 1 . . . A 42 ILE HD11 . 19664 1 72 . 1 1 42 42 ILE HD12 H 1 -0.059 0.02 . 1 . . . A 42 ILE HD12 . 19664 1 73 . 1 1 42 42 ILE HD13 H 1 -0.059 0.02 . 1 . . . A 42 ILE HD13 . 19664 1 74 . 1 1 42 42 ILE CG2 C 13 17.075 0.20 . 1 . . . A 42 ILE CG2 . 19664 1 75 . 1 1 42 42 ILE CD1 C 13 10.477 0.20 . 1 . . . A 42 ILE CD1 . 19664 1 76 . 1 1 46 46 VAL HG11 H 1 0.799 0.02 . 1 . . . A 46 VAL HG11 . 19664 1 77 . 1 1 46 46 VAL HG12 H 1 0.799 0.02 . 1 . . . A 46 VAL HG12 . 19664 1 78 . 1 1 46 46 VAL HG13 H 1 0.799 0.02 . 1 . . . A 46 VAL HG13 . 19664 1 79 . 1 1 46 46 VAL HG21 H 1 0.852 0.02 . 1 . . . A 46 VAL HG21 . 19664 1 80 . 1 1 46 46 VAL HG22 H 1 0.852 0.02 . 1 . . . A 46 VAL HG22 . 19664 1 81 . 1 1 46 46 VAL HG23 H 1 0.852 0.02 . 1 . . . A 46 VAL HG23 . 19664 1 82 . 1 1 46 46 VAL CG1 C 13 21.660 0.20 . 1 . . . A 46 VAL CG1 . 19664 1 83 . 1 1 46 46 VAL CG2 C 13 22.913 0.20 . 1 . . . A 46 VAL CG2 . 19664 1 84 . 1 1 50 50 LEU HD11 H 1 0.600 0.02 . 1 . . . A 50 LEU HD11 . 19664 1 85 . 1 1 50 50 LEU HD12 H 1 0.600 0.02 . 1 . . . A 50 LEU HD12 . 19664 1 86 . 1 1 50 50 LEU HD13 H 1 0.600 0.02 . 1 . . . A 50 LEU HD13 . 19664 1 87 . 1 1 50 50 LEU HD21 H 1 0.546 0.02 . 1 . . . A 50 LEU HD21 . 19664 1 88 . 1 1 50 50 LEU HD22 H 1 0.546 0.02 . 1 . . . A 50 LEU HD22 . 19664 1 89 . 1 1 50 50 LEU HD23 H 1 0.546 0.02 . 1 . . . A 50 LEU HD23 . 19664 1 90 . 1 1 50 50 LEU CD1 C 13 25.175 0.20 . 1 . . . A 50 LEU CD1 . 19664 1 91 . 1 1 50 50 LEU CD2 C 13 22.094 0.20 . 1 . . . A 50 LEU CD2 . 19664 1 92 . 1 1 54 54 VAL HG11 H 1 0.658 0.02 . 1 . . . A 54 VAL HG11 . 19664 1 93 . 1 1 54 54 VAL HG12 H 1 0.658 0.02 . 1 . . . A 54 VAL HG12 . 19664 1 94 . 1 1 54 54 VAL HG13 H 1 0.658 0.02 . 1 . . . A 54 VAL HG13 . 19664 1 95 . 1 1 54 54 VAL HG21 H 1 0.657 0.02 . 1 . . . A 54 VAL HG21 . 19664 1 96 . 1 1 54 54 VAL HG22 H 1 0.657 0.02 . 1 . . . A 54 VAL HG22 . 19664 1 97 . 1 1 54 54 VAL HG23 H 1 0.657 0.02 . 1 . . . A 54 VAL HG23 . 19664 1 98 . 1 1 54 54 VAL CG1 C 13 21.294 0.20 . 1 . . . A 54 VAL CG1 . 19664 1 99 . 1 1 54 54 VAL CG2 C 13 21.532 0.20 . 1 . . . A 54 VAL CG2 . 19664 1 100 . 1 1 56 56 MET HE1 H 1 1.937 0.02 . 1 . . . A 56 MET HE1 . 19664 1 101 . 1 1 56 56 MET HE2 H 1 1.937 0.02 . 1 . . . A 56 MET HE2 . 19664 1 102 . 1 1 56 56 MET HE3 H 1 1.937 0.02 . 1 . . . A 56 MET HE3 . 19664 1 103 . 1 1 56 56 MET CE C 13 17.178 0.20 . 1 . . . A 56 MET CE . 19664 1 104 . 1 1 57 57 THR HG21 H 1 0.628 0.02 . 1 . . . A 57 THR HG21 . 19664 1 105 . 1 1 57 57 THR HG22 H 1 0.628 0.02 . 1 . . . A 57 THR HG22 . 19664 1 106 . 1 1 57 57 THR HG23 H 1 0.628 0.02 . 1 . . . A 57 THR HG23 . 19664 1 107 . 1 1 57 57 THR CG2 C 13 21.706 0.20 . 1 . . . A 57 THR CG2 . 19664 1 108 . 1 1 61 61 VAL HG11 H 1 0.499 0.02 . 1 . . . A 61 VAL HG11 . 19664 1 109 . 1 1 61 61 VAL HG12 H 1 0.499 0.02 . 1 . . . A 61 VAL HG12 . 19664 1 110 . 1 1 61 61 VAL HG13 H 1 0.499 0.02 . 1 . . . A 61 VAL HG13 . 19664 1 111 . 1 1 61 61 VAL HG21 H 1 -0.280 0.02 . 1 . . . A 61 VAL HG21 . 19664 1 112 . 1 1 61 61 VAL HG22 H 1 -0.280 0.02 . 1 . . . A 61 VAL HG22 . 19664 1 113 . 1 1 61 61 VAL HG23 H 1 -0.280 0.02 . 1 . . . A 61 VAL HG23 . 19664 1 114 . 1 1 61 61 VAL CG1 C 13 20.925 0.20 . 1 . . . A 61 VAL CG1 . 19664 1 115 . 1 1 61 61 VAL CG2 C 13 17.050 0.20 . 1 . . . A 61 VAL CG2 . 19664 1 116 . 1 1 64 64 MET HE1 H 1 1.936 0.02 . 1 . . . A 64 MET HE1 . 19664 1 117 . 1 1 64 64 MET HE2 H 1 1.936 0.02 . 1 . . . A 64 MET HE2 . 19664 1 118 . 1 1 64 64 MET HE3 H 1 1.936 0.02 . 1 . . . A 64 MET HE3 . 19664 1 119 . 1 1 64 64 MET CE C 13 17.032 0.20 . 1 . . . A 64 MET CE . 19664 1 120 . 1 1 68 68 LEU HD11 H 1 0.726 0.02 . 1 . . . A 68 LEU HD11 . 19664 1 121 . 1 1 68 68 LEU HD12 H 1 0.726 0.02 . 1 . . . A 68 LEU HD12 . 19664 1 122 . 1 1 68 68 LEU HD13 H 1 0.726 0.02 . 1 . . . A 68 LEU HD13 . 19664 1 123 . 1 1 68 68 LEU HD21 H 1 0.771 0.02 . 1 . . . A 68 LEU HD21 . 19664 1 124 . 1 1 68 68 LEU HD22 H 1 0.771 0.02 . 1 . . . A 68 LEU HD22 . 19664 1 125 . 1 1 68 68 LEU HD23 H 1 0.771 0.02 . 1 . . . A 68 LEU HD23 . 19664 1 126 . 1 1 68 68 LEU CD1 C 13 22.799 0.20 . 1 . . . A 68 LEU CD1 . 19664 1 127 . 1 1 68 68 LEU CD2 C 13 24.613 0.20 . 1 . . . A 68 LEU CD2 . 19664 1 128 . 1 1 72 72 LEU HD11 H 1 0.805 0.02 . 1 . . . A 72 LEU HD11 . 19664 1 129 . 1 1 72 72 LEU HD12 H 1 0.805 0.02 . 1 . . . A 72 LEU HD12 . 19664 1 130 . 1 1 72 72 LEU HD13 H 1 0.805 0.02 . 1 . . . A 72 LEU HD13 . 19664 1 131 . 1 1 72 72 LEU HD21 H 1 0.568 0.02 . 1 . . . A 72 LEU HD21 . 19664 1 132 . 1 1 72 72 LEU HD22 H 1 0.568 0.02 . 1 . . . A 72 LEU HD22 . 19664 1 133 . 1 1 72 72 LEU HD23 H 1 0.568 0.02 . 1 . . . A 72 LEU HD23 . 19664 1 134 . 1 1 72 72 LEU CD1 C 13 26.500 0.20 . 1 . . . A 72 LEU CD1 . 19664 1 135 . 1 1 72 72 LEU CD2 C 13 22.978 0.20 . 1 . . . A 72 LEU CD2 . 19664 1 136 . 1 1 73 73 THR HG21 H 1 1.103 0.02 . 1 . . . A 73 THR HG21 . 19664 1 137 . 1 1 73 73 THR HG22 H 1 1.103 0.02 . 1 . . . A 73 THR HG22 . 19664 1 138 . 1 1 73 73 THR HG23 H 1 1.103 0.02 . 1 . . . A 73 THR HG23 . 19664 1 139 . 1 1 73 73 THR CG2 C 13 21.024 0.20 . 1 . . . A 73 THR CG2 . 19664 1 140 . 1 1 75 75 ALA HB1 H 1 1.720 0.02 . 1 . . . A 75 ALA HB1 . 19664 1 141 . 1 1 75 75 ALA HB2 H 1 1.720 0.02 . 1 . . . A 75 ALA HB2 . 19664 1 142 . 1 1 75 75 ALA HB3 H 1 1.720 0.02 . 1 . . . A 75 ALA HB3 . 19664 1 143 . 1 1 75 75 ALA CB C 13 19.179 0.20 . 1 . . . A 75 ALA CB . 19664 1 144 . 1 1 77 77 ALA HB1 H 1 1.351 0.02 . 1 . . . A 77 ALA HB1 . 19664 1 145 . 1 1 77 77 ALA HB2 H 1 1.351 0.02 . 1 . . . A 77 ALA HB2 . 19664 1 146 . 1 1 77 77 ALA HB3 H 1 1.351 0.02 . 1 . . . A 77 ALA HB3 . 19664 1 147 . 1 1 77 77 ALA CB C 13 19.432 0.20 . 1 . . . A 77 ALA CB . 19664 1 148 . 1 1 78 78 VAL HG11 H 1 0.454 0.02 . 1 . . . A 78 VAL HG11 . 19664 1 149 . 1 1 78 78 VAL HG12 H 1 0.454 0.02 . 1 . . . A 78 VAL HG12 . 19664 1 150 . 1 1 78 78 VAL HG13 H 1 0.454 0.02 . 1 . . . A 78 VAL HG13 . 19664 1 151 . 1 1 78 78 VAL HG21 H 1 0.595 0.02 . 1 . . . A 78 VAL HG21 . 19664 1 152 . 1 1 78 78 VAL HG22 H 1 0.595 0.02 . 1 . . . A 78 VAL HG22 . 19664 1 153 . 1 1 78 78 VAL HG23 H 1 0.595 0.02 . 1 . . . A 78 VAL HG23 . 19664 1 154 . 1 1 78 78 VAL CG1 C 13 21.557 0.20 . 1 . . . A 78 VAL CG1 . 19664 1 155 . 1 1 78 78 VAL CG2 C 13 22.924 0.20 . 1 . . . A 78 VAL CG2 . 19664 1 156 . 1 1 79 79 ALA HB1 H 1 0.986 0.02 . 1 . . . A 79 ALA HB1 . 19664 1 157 . 1 1 79 79 ALA HB2 H 1 0.986 0.02 . 1 . . . A 79 ALA HB2 . 19664 1 158 . 1 1 79 79 ALA HB3 H 1 0.986 0.02 . 1 . . . A 79 ALA HB3 . 19664 1 159 . 1 1 79 79 ALA CB C 13 16.937 0.20 . 1 . . . A 79 ALA CB . 19664 1 160 . 1 1 80 80 MET HE1 H 1 1.975 0.02 . 1 . . . A 80 MET HE1 . 19664 1 161 . 1 1 80 80 MET HE2 H 1 1.975 0.02 . 1 . . . A 80 MET HE2 . 19664 1 162 . 1 1 80 80 MET HE3 H 1 1.975 0.02 . 1 . . . A 80 MET HE3 . 19664 1 163 . 1 1 80 80 MET CE C 13 16.358 0.20 . 1 . . . A 80 MET CE . 19664 1 164 . 1 1 81 81 ALA HB1 H 1 1.127 0.02 . 1 . . . A 81 ALA HB1 . 19664 1 165 . 1 1 81 81 ALA HB2 H 1 1.127 0.02 . 1 . . . A 81 ALA HB2 . 19664 1 166 . 1 1 81 81 ALA HB3 H 1 1.127 0.02 . 1 . . . A 81 ALA HB3 . 19664 1 167 . 1 1 81 81 ALA CB C 13 17.326 0.20 . 1 . . . A 81 ALA CB . 19664 1 168 . 1 1 82 82 LEU HD11 H 1 0.638 0.02 . 1 . . . A 82 LEU HD11 . 19664 1 169 . 1 1 82 82 LEU HD12 H 1 0.638 0.02 . 1 . . . A 82 LEU HD12 . 19664 1 170 . 1 1 82 82 LEU HD13 H 1 0.638 0.02 . 1 . . . A 82 LEU HD13 . 19664 1 171 . 1 1 82 82 LEU HD21 H 1 0.663 0.02 . 1 . . . A 82 LEU HD21 . 19664 1 172 . 1 1 82 82 LEU HD22 H 1 0.663 0.02 . 1 . . . A 82 LEU HD22 . 19664 1 173 . 1 1 82 82 LEU HD23 H 1 0.663 0.02 . 1 . . . A 82 LEU HD23 . 19664 1 174 . 1 1 82 82 LEU CD1 C 13 25.260 0.20 . 1 . . . A 82 LEU CD1 . 19664 1 175 . 1 1 82 82 LEU CD2 C 13 21.064 0.20 . 1 . . . A 82 LEU CD2 . 19664 1 176 . 1 1 84 84 VAL HG11 H 1 0.695 0.02 . 1 . . . A 84 VAL HG11 . 19664 1 177 . 1 1 84 84 VAL HG12 H 1 0.695 0.02 . 1 . . . A 84 VAL HG12 . 19664 1 178 . 1 1 84 84 VAL HG13 H 1 0.695 0.02 . 1 . . . A 84 VAL HG13 . 19664 1 179 . 1 1 84 84 VAL HG21 H 1 0.726 0.02 . 1 . . . A 84 VAL HG21 . 19664 1 180 . 1 1 84 84 VAL HG22 H 1 0.726 0.02 . 1 . . . A 84 VAL HG22 . 19664 1 181 . 1 1 84 84 VAL HG23 H 1 0.726 0.02 . 1 . . . A 84 VAL HG23 . 19664 1 182 . 1 1 84 84 VAL CG1 C 13 19.700 0.20 . 1 . . . A 84 VAL CG1 . 19664 1 183 . 1 1 84 84 VAL CG2 C 13 18.418 0.20 . 1 . . . A 84 VAL CG2 . 19664 1 184 . 1 1 88 88 VAL HG11 H 1 -0.276 0.02 . 1 . . . A 88 VAL HG11 . 19664 1 185 . 1 1 88 88 VAL HG12 H 1 -0.276 0.02 . 1 . . . A 88 VAL HG12 . 19664 1 186 . 1 1 88 88 VAL HG13 H 1 -0.276 0.02 . 1 . . . A 88 VAL HG13 . 19664 1 187 . 1 1 88 88 VAL HG21 H 1 0.542 0.02 . 1 . . . A 88 VAL HG21 . 19664 1 188 . 1 1 88 88 VAL HG22 H 1 0.542 0.02 . 1 . . . A 88 VAL HG22 . 19664 1 189 . 1 1 88 88 VAL HG23 H 1 0.542 0.02 . 1 . . . A 88 VAL HG23 . 19664 1 190 . 1 1 88 88 VAL CG1 C 13 18.752 0.20 . 1 . . . A 88 VAL CG1 . 19664 1 191 . 1 1 88 88 VAL CG2 C 13 16.984 0.20 . 1 . . . A 88 VAL CG2 . 19664 1 192 . 1 1 89 89 THR HG21 H 1 1.268 0.02 . 1 . . . A 89 THR HG21 . 19664 1 193 . 1 1 89 89 THR HG22 H 1 1.268 0.02 . 1 . . . A 89 THR HG22 . 19664 1 194 . 1 1 89 89 THR HG23 H 1 1.268 0.02 . 1 . . . A 89 THR HG23 . 19664 1 195 . 1 1 89 89 THR CG2 C 13 20.443 0.20 . 1 . . . A 89 THR CG2 . 19664 1 196 . 1 1 90 90 VAL HG11 H 1 0.841 0.02 . 1 . . . A 90 VAL HG11 . 19664 1 197 . 1 1 90 90 VAL HG12 H 1 0.841 0.02 . 1 . . . A 90 VAL HG12 . 19664 1 198 . 1 1 90 90 VAL HG13 H 1 0.841 0.02 . 1 . . . A 90 VAL HG13 . 19664 1 199 . 1 1 90 90 VAL HG21 H 1 0.988 0.02 . 1 . . . A 90 VAL HG21 . 19664 1 200 . 1 1 90 90 VAL HG22 H 1 0.988 0.02 . 1 . . . A 90 VAL HG22 . 19664 1 201 . 1 1 90 90 VAL HG23 H 1 0.988 0.02 . 1 . . . A 90 VAL HG23 . 19664 1 202 . 1 1 90 90 VAL CG1 C 13 20.571 0.20 . 1 . . . A 90 VAL CG1 . 19664 1 203 . 1 1 90 90 VAL CG2 C 13 23.368 0.20 . 1 . . . A 90 VAL CG2 . 19664 1 204 . 1 1 92 92 LEU HD11 H 1 0.345 0.02 . 1 . . . A 92 LEU HD11 . 19664 1 205 . 1 1 92 92 LEU HD12 H 1 0.345 0.02 . 1 . . . A 92 LEU HD12 . 19664 1 206 . 1 1 92 92 LEU HD13 H 1 0.345 0.02 . 1 . . . A 92 LEU HD13 . 19664 1 207 . 1 1 92 92 LEU HD21 H 1 0.413 0.02 . 1 . . . A 92 LEU HD21 . 19664 1 208 . 1 1 92 92 LEU HD22 H 1 0.413 0.02 . 1 . . . A 92 LEU HD22 . 19664 1 209 . 1 1 92 92 LEU HD23 H 1 0.413 0.02 . 1 . . . A 92 LEU HD23 . 19664 1 210 . 1 1 92 92 LEU CD1 C 13 25.070 0.20 . 1 . . . A 92 LEU CD1 . 19664 1 211 . 1 1 92 92 LEU CD2 C 13 22.335 0.20 . 1 . . . A 92 LEU CD2 . 19664 1 212 . 1 1 96 96 VAL HG11 H 1 0.006 0.02 . 1 . . . A 96 VAL HG11 . 19664 1 213 . 1 1 96 96 VAL HG12 H 1 0.006 0.02 . 1 . . . A 96 VAL HG12 . 19664 1 214 . 1 1 96 96 VAL HG13 H 1 0.006 0.02 . 1 . . . A 96 VAL HG13 . 19664 1 215 . 1 1 96 96 VAL HG21 H 1 0.479 0.02 . 1 . . . A 96 VAL HG21 . 19664 1 216 . 1 1 96 96 VAL HG22 H 1 0.479 0.02 . 1 . . . A 96 VAL HG22 . 19664 1 217 . 1 1 96 96 VAL HG23 H 1 0.479 0.02 . 1 . . . A 96 VAL HG23 . 19664 1 218 . 1 1 96 96 VAL CG1 C 13 21.394 0.20 . 1 . . . A 96 VAL CG1 . 19664 1 219 . 1 1 96 96 VAL CG2 C 13 22.511 0.20 . 1 . . . A 96 VAL CG2 . 19664 1 220 . 1 1 99 99 THR HG21 H 1 0.993 0.02 . 1 . . . A 99 THR HG21 . 19664 1 221 . 1 1 99 99 THR HG22 H 1 0.993 0.02 . 1 . . . A 99 THR HG22 . 19664 1 222 . 1 1 99 99 THR HG23 H 1 0.993 0.02 . 1 . . . A 99 THR HG23 . 19664 1 223 . 1 1 99 99 THR CG2 C 13 21.301 0.20 . 1 . . . A 99 THR CG2 . 19664 1 224 . 1 1 101 101 THR HG21 H 1 0.972 0.02 . 1 . . . A 101 THR HG21 . 19664 1 225 . 1 1 101 101 THR HG22 H 1 0.972 0.02 . 1 . . . A 101 THR HG22 . 19664 1 226 . 1 1 101 101 THR HG23 H 1 0.972 0.02 . 1 . . . A 101 THR HG23 . 19664 1 227 . 1 1 101 101 THR CG2 C 13 21.867 0.20 . 1 . . . A 101 THR CG2 . 19664 1 228 . 1 1 102 102 ILE HG21 H 1 0.517 0.02 . 1 . . . A 102 ILE HG21 . 19664 1 229 . 1 1 102 102 ILE HG22 H 1 0.517 0.02 . 1 . . . A 102 ILE HG22 . 19664 1 230 . 1 1 102 102 ILE HG23 H 1 0.517 0.02 . 1 . . . A 102 ILE HG23 . 19664 1 231 . 1 1 102 102 ILE HD11 H 1 0.619 0.02 . 1 . . . A 102 ILE HD11 . 19664 1 232 . 1 1 102 102 ILE HD12 H 1 0.619 0.02 . 1 . . . A 102 ILE HD12 . 19664 1 233 . 1 1 102 102 ILE HD13 H 1 0.619 0.02 . 1 . . . A 102 ILE HD13 . 19664 1 234 . 1 1 102 102 ILE CG2 C 13 16.630 0.20 . 1 . . . A 102 ILE CG2 . 19664 1 235 . 1 1 102 102 ILE CD1 C 13 13.644 0.20 . 1 . . . A 102 ILE CD1 . 19664 1 236 . 1 1 105 105 ALA HB1 H 1 1.154 0.02 . 1 . . . A 105 ALA HB1 . 19664 1 237 . 1 1 105 105 ALA HB2 H 1 1.154 0.02 . 1 . . . A 105 ALA HB2 . 19664 1 238 . 1 1 105 105 ALA HB3 H 1 1.154 0.02 . 1 . . . A 105 ALA HB3 . 19664 1 239 . 1 1 105 105 ALA CB C 13 16.155 0.20 . 1 . . . A 105 ALA CB . 19664 1 240 . 1 1 108 108 ILE HG21 H 1 0.880 0.02 . 1 . . . A 108 ILE HG21 . 19664 1 241 . 1 1 108 108 ILE HG22 H 1 0.880 0.02 . 1 . . . A 108 ILE HG22 . 19664 1 242 . 1 1 108 108 ILE HG23 H 1 0.880 0.02 . 1 . . . A 108 ILE HG23 . 19664 1 243 . 1 1 108 108 ILE HD11 H 1 0.642 0.02 . 1 . . . A 108 ILE HD11 . 19664 1 244 . 1 1 108 108 ILE HD12 H 1 0.642 0.02 . 1 . . . A 108 ILE HD12 . 19664 1 245 . 1 1 108 108 ILE HD13 H 1 0.642 0.02 . 1 . . . A 108 ILE HD13 . 19664 1 246 . 1 1 108 108 ILE CG2 C 13 17.754 0.20 . 1 . . . A 108 ILE CG2 . 19664 1 247 . 1 1 108 108 ILE CD1 C 13 14.310 0.20 . 1 . . . A 108 ILE CD1 . 19664 1 248 . 1 1 111 111 VAL HG11 H 1 0.523 0.02 . 1 . . . A 111 VAL HG11 . 19664 1 249 . 1 1 111 111 VAL HG12 H 1 0.523 0.02 . 1 . . . A 111 VAL HG12 . 19664 1 250 . 1 1 111 111 VAL HG13 H 1 0.523 0.02 . 1 . . . A 111 VAL HG13 . 19664 1 251 . 1 1 111 111 VAL HG21 H 1 0.828 0.02 . 1 . . . A 111 VAL HG21 . 19664 1 252 . 1 1 111 111 VAL HG22 H 1 0.828 0.02 . 1 . . . A 111 VAL HG22 . 19664 1 253 . 1 1 111 111 VAL HG23 H 1 0.828 0.02 . 1 . . . A 111 VAL HG23 . 19664 1 254 . 1 1 111 111 VAL CG1 C 13 20.830 0.20 . 1 . . . A 111 VAL CG1 . 19664 1 255 . 1 1 111 111 VAL CG2 C 13 22.655 0.20 . 1 . . . A 111 VAL CG2 . 19664 1 256 . 1 1 113 113 ILE HG21 H 1 0.715 0.02 . 1 . . . A 113 ILE HG21 . 19664 1 257 . 1 1 113 113 ILE HG22 H 1 0.715 0.02 . 1 . . . A 113 ILE HG22 . 19664 1 258 . 1 1 113 113 ILE HG23 H 1 0.715 0.02 . 1 . . . A 113 ILE HG23 . 19664 1 259 . 1 1 113 113 ILE HD11 H 1 0.561 0.02 . 1 . . . A 113 ILE HD11 . 19664 1 260 . 1 1 113 113 ILE HD12 H 1 0.561 0.02 . 1 . . . A 113 ILE HD12 . 19664 1 261 . 1 1 113 113 ILE HD13 H 1 0.561 0.02 . 1 . . . A 113 ILE HD13 . 19664 1 262 . 1 1 113 113 ILE CG2 C 13 16.232 0.20 . 1 . . . A 113 ILE CG2 . 19664 1 263 . 1 1 113 113 ILE CD1 C 13 12.616 0.20 . 1 . . . A 113 ILE CD1 . 19664 1 264 . 1 1 115 115 ALA HB1 H 1 1.163 0.02 . 1 . . . A 115 ALA HB1 . 19664 1 265 . 1 1 115 115 ALA HB2 H 1 1.163 0.02 . 1 . . . A 115 ALA HB2 . 19664 1 266 . 1 1 115 115 ALA HB3 H 1 1.163 0.02 . 1 . . . A 115 ALA HB3 . 19664 1 267 . 1 1 115 115 ALA CB C 13 18.567 0.20 . 1 . . . A 115 ALA CB . 19664 1 268 . 1 1 117 117 ILE HG21 H 1 0.916 0.02 . 1 . . . A 117 ILE HG21 . 19664 1 269 . 1 1 117 117 ILE HG22 H 1 0.916 0.02 . 1 . . . A 117 ILE HG22 . 19664 1 270 . 1 1 117 117 ILE HG23 H 1 0.916 0.02 . 1 . . . A 117 ILE HG23 . 19664 1 271 . 1 1 117 117 ILE HD11 H 1 0.758 0.02 . 1 . . . A 117 ILE HD11 . 19664 1 272 . 1 1 117 117 ILE HD12 H 1 0.758 0.02 . 1 . . . A 117 ILE HD12 . 19664 1 273 . 1 1 117 117 ILE HD13 H 1 0.758 0.02 . 1 . . . A 117 ILE HD13 . 19664 1 274 . 1 1 117 117 ILE CG2 C 13 19.317 0.20 . 1 . . . A 117 ILE CG2 . 19664 1 275 . 1 1 117 117 ILE CD1 C 13 13.128 0.20 . 1 . . . A 117 ILE CD1 . 19664 1 276 . 1 1 124 124 ALA CB C 13 17.544 0.20 . 1 . . . A 124 ALA CB . 19664 1 277 . 1 1 125 125 ALA HB1 H 1 1.237 0.02 . 1 . . . A 125 ALA HB1 . 19664 1 278 . 1 1 125 125 ALA HB2 H 1 1.237 0.02 . 1 . . . A 125 ALA HB2 . 19664 1 279 . 1 1 125 125 ALA HB3 H 1 1.237 0.02 . 1 . . . A 125 ALA HB3 . 19664 1 280 . 1 1 125 125 ALA CB C 13 17.584 0.20 . 1 . . . A 125 ALA CB . 19664 1 281 . 1 1 130 130 VAL HG11 H 1 0.770 0.02 . 1 . . . A 130 VAL HG11 . 19664 1 282 . 1 1 130 130 VAL HG12 H 1 0.770 0.02 . 1 . . . A 130 VAL HG12 . 19664 1 283 . 1 1 130 130 VAL HG13 H 1 0.770 0.02 . 1 . . . A 130 VAL HG13 . 19664 1 284 . 1 1 130 130 VAL HG21 H 1 0.902 0.02 . 1 . . . A 130 VAL HG21 . 19664 1 285 . 1 1 130 130 VAL HG22 H 1 0.902 0.02 . 1 . . . A 130 VAL HG22 . 19664 1 286 . 1 1 130 130 VAL HG23 H 1 0.902 0.02 . 1 . . . A 130 VAL HG23 . 19664 1 287 . 1 1 130 130 VAL CG1 C 13 19.799 0.20 . 1 . . . A 130 VAL CG1 . 19664 1 288 . 1 1 130 130 VAL CG2 C 13 21.685 0.20 . 1 . . . A 130 VAL CG2 . 19664 1 289 . 1 1 131 131 VAL HG11 H 1 0.472 0.02 . 1 . . . A 131 VAL HG11 . 19664 1 290 . 1 1 131 131 VAL HG12 H 1 0.472 0.02 . 1 . . . A 131 VAL HG12 . 19664 1 291 . 1 1 131 131 VAL HG13 H 1 0.472 0.02 . 1 . . . A 131 VAL HG13 . 19664 1 292 . 1 1 131 131 VAL HG21 H 1 0.478 0.02 . 1 . . . A 131 VAL HG21 . 19664 1 293 . 1 1 131 131 VAL HG22 H 1 0.478 0.02 . 1 . . . A 131 VAL HG22 . 19664 1 294 . 1 1 131 131 VAL HG23 H 1 0.478 0.02 . 1 . . . A 131 VAL HG23 . 19664 1 295 . 1 1 131 131 VAL CG1 C 13 19.950 0.20 . 1 . . . A 131 VAL CG1 . 19664 1 296 . 1 1 131 131 VAL CG2 C 13 24.956 0.20 . 1 . . . A 131 VAL CG2 . 19664 1 297 . 1 1 134 134 LEU HD11 H 1 0.731 0.02 . 1 . . . A 134 LEU HD11 . 19664 1 298 . 1 1 134 134 LEU HD12 H 1 0.731 0.02 . 1 . . . A 134 LEU HD12 . 19664 1 299 . 1 1 134 134 LEU HD13 H 1 0.731 0.02 . 1 . . . A 134 LEU HD13 . 19664 1 300 . 1 1 134 134 LEU HD21 H 1 0.749 0.02 . 1 . . . A 134 LEU HD21 . 19664 1 301 . 1 1 134 134 LEU HD22 H 1 0.749 0.02 . 1 . . . A 134 LEU HD22 . 19664 1 302 . 1 1 134 134 LEU HD23 H 1 0.749 0.02 . 1 . . . A 134 LEU HD23 . 19664 1 303 . 1 1 134 134 LEU CD1 C 13 24.968 0.20 . 1 . . . A 134 LEU CD1 . 19664 1 304 . 1 1 134 134 LEU CD2 C 13 21.914 0.20 . 1 . . . A 134 LEU CD2 . 19664 1 305 . 1 1 135 135 VAL HG11 H 1 0.661 0.02 . 1 . . . A 135 VAL HG11 . 19664 1 306 . 1 1 135 135 VAL HG12 H 1 0.661 0.02 . 1 . . . A 135 VAL HG12 . 19664 1 307 . 1 1 135 135 VAL HG13 H 1 0.661 0.02 . 1 . . . A 135 VAL HG13 . 19664 1 308 . 1 1 135 135 VAL HG21 H 1 0.588 0.02 . 1 . . . A 135 VAL HG21 . 19664 1 309 . 1 1 135 135 VAL HG22 H 1 0.588 0.02 . 1 . . . A 135 VAL HG22 . 19664 1 310 . 1 1 135 135 VAL HG23 H 1 0.588 0.02 . 1 . . . A 135 VAL HG23 . 19664 1 311 . 1 1 135 135 VAL CG1 C 13 20.403 0.20 . 1 . . . A 135 VAL CG1 . 19664 1 312 . 1 1 135 135 VAL CG2 C 13 22.969 0.20 . 1 . . . A 135 VAL CG2 . 19664 1 313 . 1 1 136 136 ALA HB1 H 1 1.349 0.02 . 1 . . . A 136 ALA HB1 . 19664 1 314 . 1 1 136 136 ALA HB2 H 1 1.349 0.02 . 1 . . . A 136 ALA HB2 . 19664 1 315 . 1 1 136 136 ALA HB3 H 1 1.349 0.02 . 1 . . . A 136 ALA HB3 . 19664 1 316 . 1 1 136 136 ALA CB C 13 17.104 0.20 . 1 . . . A 136 ALA CB . 19664 1 317 . 1 1 141 141 ALA HB1 H 1 1.728 0.02 . 1 . . . A 141 ALA HB1 . 19664 1 318 . 1 1 141 141 ALA HB2 H 1 1.728 0.02 . 1 . . . A 141 ALA HB2 . 19664 1 319 . 1 1 141 141 ALA HB3 H 1 1.728 0.02 . 1 . . . A 141 ALA HB3 . 19664 1 320 . 1 1 141 141 ALA CB C 13 17.536 0.20 . 1 . . . A 141 ALA CB . 19664 1 321 . 1 1 142 142 ALA HB1 H 1 1.192 0.02 . 1 . . . A 142 ALA HB1 . 19664 1 322 . 1 1 142 142 ALA HB2 H 1 1.192 0.02 . 1 . . . A 142 ALA HB2 . 19664 1 323 . 1 1 142 142 ALA HB3 H 1 1.192 0.02 . 1 . . . A 142 ALA HB3 . 19664 1 324 . 1 1 142 142 ALA CB C 13 17.086 0.20 . 1 . . . A 142 ALA CB . 19664 1 325 . 1 1 143 143 ALA CB C 13 17.397 0.20 . 1 . . . A 143 ALA CB . 19664 1 326 . 1 1 145 145 VAL HG11 H 1 0.105 0.02 . 1 . . . A 145 VAL HG11 . 19664 1 327 . 1 1 145 145 VAL HG12 H 1 0.105 0.02 . 1 . . . A 145 VAL HG12 . 19664 1 328 . 1 1 145 145 VAL HG13 H 1 0.105 0.02 . 1 . . . A 145 VAL HG13 . 19664 1 329 . 1 1 145 145 VAL HG21 H 1 0.217 0.02 . 1 . . . A 145 VAL HG21 . 19664 1 330 . 1 1 145 145 VAL HG22 H 1 0.217 0.02 . 1 . . . A 145 VAL HG22 . 19664 1 331 . 1 1 145 145 VAL HG23 H 1 0.217 0.02 . 1 . . . A 145 VAL HG23 . 19664 1 332 . 1 1 145 145 VAL CG1 C 13 19.473 0.20 . 1 . . . A 145 VAL CG1 . 19664 1 333 . 1 1 145 145 VAL CG2 C 13 18.388 0.20 . 1 . . . A 145 VAL CG2 . 19664 1 334 . 1 1 147 147 LEU HD11 H 1 0.756 0.02 . 1 . . . A 147 LEU HD11 . 19664 1 335 . 1 1 147 147 LEU HD12 H 1 0.756 0.02 . 1 . . . A 147 LEU HD12 . 19664 1 336 . 1 1 147 147 LEU HD13 H 1 0.756 0.02 . 1 . . . A 147 LEU HD13 . 19664 1 337 . 1 1 147 147 LEU HD21 H 1 0.013 0.02 . 1 . . . A 147 LEU HD21 . 19664 1 338 . 1 1 147 147 LEU HD22 H 1 0.013 0.02 . 1 . . . A 147 LEU HD22 . 19664 1 339 . 1 1 147 147 LEU HD23 H 1 0.013 0.02 . 1 . . . A 147 LEU HD23 . 19664 1 340 . 1 1 147 147 LEU CD1 C 13 22.749 0.20 . 1 . . . A 147 LEU CD1 . 19664 1 341 . 1 1 147 147 LEU CD2 C 13 26.260 0.20 . 1 . . . A 147 LEU CD2 . 19664 1 342 . 1 1 150 150 VAL HG11 H 1 0.597 0.02 . 1 . . . A 150 VAL HG11 . 19664 1 343 . 1 1 150 150 VAL HG12 H 1 0.597 0.02 . 1 . . . A 150 VAL HG12 . 19664 1 344 . 1 1 150 150 VAL HG13 H 1 0.597 0.02 . 1 . . . A 150 VAL HG13 . 19664 1 345 . 1 1 150 150 VAL HG21 H 1 0.662 0.02 . 1 . . . A 150 VAL HG21 . 19664 1 346 . 1 1 150 150 VAL HG22 H 1 0.662 0.02 . 1 . . . A 150 VAL HG22 . 19664 1 347 . 1 1 150 150 VAL HG23 H 1 0.662 0.02 . 1 . . . A 150 VAL HG23 . 19664 1 348 . 1 1 150 150 VAL CG1 C 13 25.022 0.20 . 1 . . . A 150 VAL CG1 . 19664 1 349 . 1 1 150 150 VAL CG2 C 13 18.023 0.20 . 1 . . . A 150 VAL CG2 . 19664 1 350 . 1 1 152 152 ALA HB1 H 1 1.550 0.02 . 1 . . . A 152 ALA HB1 . 19664 1 351 . 1 1 152 152 ALA HB2 H 1 1.550 0.02 . 1 . . . A 152 ALA HB2 . 19664 1 352 . 1 1 152 152 ALA HB3 H 1 1.550 0.02 . 1 . . . A 152 ALA HB3 . 19664 1 353 . 1 1 152 152 ALA CB C 13 24.473 0.20 . 1 . . . A 152 ALA CB . 19664 1 354 . 1 1 153 153 MET HE1 H 1 1.990 0.02 . 1 . . . A 153 MET HE1 . 19664 1 355 . 1 1 153 153 MET HE2 H 1 1.990 0.02 . 1 . . . A 153 MET HE2 . 19664 1 356 . 1 1 153 153 MET HE3 H 1 1.990 0.02 . 1 . . . A 153 MET HE3 . 19664 1 357 . 1 1 153 153 MET CE C 13 16.338 0.20 . 1 . . . A 153 MET CE . 19664 1 358 . 1 1 155 155 VAL HG11 H 1 0.768 0.02 . 1 . . . A 155 VAL HG11 . 19664 1 359 . 1 1 155 155 VAL HG12 H 1 0.768 0.02 . 1 . . . A 155 VAL HG12 . 19664 1 360 . 1 1 155 155 VAL HG13 H 1 0.768 0.02 . 1 . . . A 155 VAL HG13 . 19664 1 361 . 1 1 155 155 VAL HG21 H 1 0.750 0.02 . 1 . . . A 155 VAL HG21 . 19664 1 362 . 1 1 155 155 VAL HG22 H 1 0.750 0.02 . 1 . . . A 155 VAL HG22 . 19664 1 363 . 1 1 155 155 VAL HG23 H 1 0.750 0.02 . 1 . . . A 155 VAL HG23 . 19664 1 364 . 1 1 155 155 VAL CG1 C 13 19.625 0.20 . 1 . . . A 155 VAL CG1 . 19664 1 365 . 1 1 155 155 VAL CG2 C 13 22.068 0.20 . 1 . . . A 155 VAL CG2 . 19664 1 366 . 1 1 161 161 LEU HD11 H 1 0.204 0.02 . 1 . . . A 161 LEU HD11 . 19664 1 367 . 1 1 161 161 LEU HD12 H 1 0.204 0.02 . 1 . . . A 161 LEU HD12 . 19664 1 368 . 1 1 161 161 LEU HD13 H 1 0.204 0.02 . 1 . . . A 161 LEU HD13 . 19664 1 369 . 1 1 161 161 LEU HD21 H 1 0.296 0.02 . 1 . . . A 161 LEU HD21 . 19664 1 370 . 1 1 161 161 LEU HD22 H 1 0.296 0.02 . 1 . . . A 161 LEU HD22 . 19664 1 371 . 1 1 161 161 LEU HD23 H 1 0.296 0.02 . 1 . . . A 161 LEU HD23 . 19664 1 372 . 1 1 161 161 LEU CD1 C 13 23.488 0.20 . 1 . . . A 161 LEU CD1 . 19664 1 373 . 1 1 161 161 LEU CD2 C 13 22.457 0.20 . 1 . . . A 161 LEU CD2 . 19664 1 374 . 1 1 166 166 MET HE1 H 1 1.676 0.02 . 1 . . . A 166 MET HE1 . 19664 1 375 . 1 1 166 166 MET HE2 H 1 1.676 0.02 . 1 . . . A 166 MET HE2 . 19664 1 376 . 1 1 166 166 MET HE3 H 1 1.676 0.02 . 1 . . . A 166 MET HE3 . 19664 1 377 . 1 1 166 166 MET CE C 13 18.677 0.20 . 1 . . . A 166 MET CE . 19664 1 378 . 1 1 168 168 THR HG21 H 1 0.736 0.02 . 1 . . . A 168 THR HG21 . 19664 1 379 . 1 1 168 168 THR HG22 H 1 0.736 0.02 . 1 . . . A 168 THR HG22 . 19664 1 380 . 1 1 168 168 THR HG23 H 1 0.736 0.02 . 1 . . . A 168 THR HG23 . 19664 1 381 . 1 1 168 168 THR CG2 C 13 20.874 0.20 . 1 . . . A 168 THR CG2 . 19664 1 382 . 1 1 171 171 MET HE1 H 1 1.634 0.02 . 1 . . . A 171 MET HE1 . 19664 1 383 . 1 1 171 171 MET HE2 H 1 1.634 0.02 . 1 . . . A 171 MET HE2 . 19664 1 384 . 1 1 171 171 MET HE3 H 1 1.634 0.02 . 1 . . . A 171 MET HE3 . 19664 1 385 . 1 1 171 171 MET CE C 13 17.042 0.20 . 1 . . . A 171 MET CE . 19664 1 386 . 1 1 173 173 VAL HG11 H 1 0.846 0.02 . 1 . . . A 173 VAL HG11 . 19664 1 387 . 1 1 173 173 VAL HG12 H 1 0.846 0.02 . 1 . . . A 173 VAL HG12 . 19664 1 388 . 1 1 173 173 VAL HG13 H 1 0.846 0.02 . 1 . . . A 173 VAL HG13 . 19664 1 389 . 1 1 173 173 VAL HG21 H 1 0.819 0.02 . 1 . . . A 173 VAL HG21 . 19664 1 390 . 1 1 173 173 VAL HG22 H 1 0.819 0.02 . 1 . . . A 173 VAL HG22 . 19664 1 391 . 1 1 173 173 VAL HG23 H 1 0.819 0.02 . 1 . . . A 173 VAL HG23 . 19664 1 392 . 1 1 173 173 VAL CG1 C 13 20.332 0.20 . 1 . . . A 173 VAL CG1 . 19664 1 393 . 1 1 173 173 VAL CG2 C 13 21.389 0.20 . 1 . . . A 173 VAL CG2 . 19664 1 394 . 1 1 175 175 VAL HG11 H 1 0.669 0.02 . 1 . . . A 175 VAL HG11 . 19664 1 395 . 1 1 175 175 VAL HG12 H 1 0.669 0.02 . 1 . . . A 175 VAL HG12 . 19664 1 396 . 1 1 175 175 VAL HG13 H 1 0.669 0.02 . 1 . . . A 175 VAL HG13 . 19664 1 397 . 1 1 175 175 VAL HG21 H 1 1.003 0.02 . 1 . . . A 175 VAL HG21 . 19664 1 398 . 1 1 175 175 VAL HG22 H 1 1.003 0.02 . 1 . . . A 175 VAL HG22 . 19664 1 399 . 1 1 175 175 VAL HG23 H 1 1.003 0.02 . 1 . . . A 175 VAL HG23 . 19664 1 400 . 1 1 175 175 VAL CG1 C 13 20.670 0.20 . 1 . . . A 175 VAL CG1 . 19664 1 401 . 1 1 175 175 VAL CG2 C 13 23.167 0.20 . 1 . . . A 175 VAL CG2 . 19664 1 402 . 1 1 179 179 ALA HB1 H 1 1.165 0.02 . 1 . . . A 179 ALA HB1 . 19664 1 403 . 1 1 179 179 ALA HB2 H 1 1.165 0.02 . 1 . . . A 179 ALA HB2 . 19664 1 404 . 1 1 179 179 ALA HB3 H 1 1.165 0.02 . 1 . . . A 179 ALA HB3 . 19664 1 405 . 1 1 179 179 ALA CB C 13 17.688 0.20 . 1 . . . A 179 ALA CB . 19664 1 406 . 1 1 182 182 VAL HG11 H 1 0.654 0.02 . 1 . . . A 182 VAL HG11 . 19664 1 407 . 1 1 182 182 VAL HG12 H 1 0.654 0.02 . 1 . . . A 182 VAL HG12 . 19664 1 408 . 1 1 182 182 VAL HG13 H 1 0.654 0.02 . 1 . . . A 182 VAL HG13 . 19664 1 409 . 1 1 182 182 VAL HG21 H 1 0.814 0.02 . 1 . . . A 182 VAL HG21 . 19664 1 410 . 1 1 182 182 VAL HG22 H 1 0.814 0.02 . 1 . . . A 182 VAL HG22 . 19664 1 411 . 1 1 182 182 VAL HG23 H 1 0.814 0.02 . 1 . . . A 182 VAL HG23 . 19664 1 412 . 1 1 182 182 VAL CG1 C 13 21.902 0.20 . 1 . . . A 182 VAL CG1 . 19664 1 413 . 1 1 182 182 VAL CG2 C 13 23.298 0.20 . 1 . . . A 182 VAL CG2 . 19664 1 414 . 1 1 185 185 LEU HD11 H 1 0.095 0.02 . 1 . . . A 185 LEU HD11 . 19664 1 415 . 1 1 185 185 LEU HD12 H 1 0.095 0.02 . 1 . . . A 185 LEU HD12 . 19664 1 416 . 1 1 185 185 LEU HD13 H 1 0.095 0.02 . 1 . . . A 185 LEU HD13 . 19664 1 417 . 1 1 185 185 LEU HD21 H 1 -1.191 0.02 . 1 . . . A 185 LEU HD21 . 19664 1 418 . 1 1 185 185 LEU HD22 H 1 -1.191 0.02 . 1 . . . A 185 LEU HD22 . 19664 1 419 . 1 1 185 185 LEU HD23 H 1 -1.191 0.02 . 1 . . . A 185 LEU HD23 . 19664 1 420 . 1 1 185 185 LEU CD1 C 13 25.583 0.20 . 1 . . . A 185 LEU CD1 . 19664 1 421 . 1 1 185 185 LEU CD2 C 13 17.266 0.20 . 1 . . . A 185 LEU CD2 . 19664 1 stop_ save_