data_50020 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50020 _Entry.Title ; Structural and biophysical characterization of the type VII collagen vWFA2 subdomain leads to identification of two binding sites and helps understanding the consequences of autoimmunity against type VII collagen ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-23 _Entry.Accession_date 2019-09-23 _Entry.Last_release_date 2019-09-23 _Entry.Original_release_date 2019-09-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 Jan Gebauer . M. . . 50020 2 Florian Flachsenberg . . . . 50020 3 Cordula Windler . . . . 50020 4 Barbara Richer . . . . 50020 5 Ulrich Baumann . . . . 50020 6 Karsten Seeger . . . . 50020 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institute of Chemistry and Metabolomics, University of Luebeck' . 50020 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID RDCs 2 50020 heteronucl_NOEs 1 50020 heteronucl_T1_relaxation 1 50020 heteronucl_T2_relaxation 1 50020 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'T1 relaxation values' 140 50020 'T2 relaxation values' 140 50020 'heteronuclear NOE values' 141 50020 'residual dipolar couplings' 288 50020 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 . . 2020-05-08 2019-09-23 update BMRB 'update entry citation' 50020 1 . . 2020-02-13 2019-09-23 original author 'original release' 50020 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17549 'chemical shift assignment of the vWFA2 domain' 50020 PDB 6S4C 'Crystal structure of the vWFA2 domain' 50020 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50020 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32031736 _Citation.DOI 10.1002/2211-5463.12807 _Citation.Full_citation . _Citation.Title ; Structural and biophysical characterization of the type VII collagen vWFA2 subdomain leads to identification of two binding sites ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Open Bio.' _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 4 _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 580 _Citation.Page_last 592 _Citation.Year 2020 _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 Jan Gebauer . M. . . 50020 1 2 Florian Flachsenberg . . . . 50020 1 3 Cordula Windler . . . . 50020 1 4 Barbara Richer . . . . 50020 1 5 Ulrich Baumann . . . . 50020 1 6 Karsten Seeger . . . . 50020 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 50020 1 interactions 50020 1 'skin structure' 50020 1 'type VII collagen' 50020 1 vWFA2 50020 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50020 _Assembly.ID 1 _Assembly.Name 'mvWFA2 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 mvWFA2 1 $entity_1 . . yes native no no . . . 50020 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_asym_ID_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_asym_ID_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 . 1 CYS 7 7 SG . 1 . 1 CYS 193 193 SG . . . . . . . . . . . . 50020 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 6S4C . . X-ray 2.0 'crystal structure of the vWFA2 domain' . 50020 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50020 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GRAMGACSHGPVDVVFLLHA TRDNAHNAEAVRRVLERLVS ALGPLGPQAAQVGLLTYSHR PSPLFPLNSSHDLGIILRKI RDIPYVDPSGNNLGTAVTTA HRYLLASNAPGRRQQVPGVM VLLVDEPLRGDILSPIREAQ TSGLKVMALSLVGADPEQLR RLAPGTDPIQNFFAVDNGPG LDRAVSDLAVALCQAA ; _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 196 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'skin stability' 50020 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 -4 GLY . 50020 1 2 -3 ARG . 50020 1 3 -2 ALA . 50020 1 4 -1 MET . 50020 1 5 0 GLY . 50020 1 6 1048 ALA . 50020 1 7 1049 CYS . 50020 1 8 1050 SER . 50020 1 9 1051 HIS . 50020 1 10 1052 GLY . 50020 1 11 1053 PRO . 50020 1 12 1054 VAL . 50020 1 13 1055 ASP . 50020 1 14 1056 VAL . 50020 1 15 1057 VAL . 50020 1 16 1058 PHE . 50020 1 17 1059 LEU . 50020 1 18 1060 LEU . 50020 1 19 1061 HIS . 50020 1 20 1062 ALA . 50020 1 21 1063 THR . 50020 1 22 1064 ARG . 50020 1 23 1065 ASP . 50020 1 24 1066 ASN . 50020 1 25 1067 ALA . 50020 1 26 1068 HIS . 50020 1 27 1069 ASN . 50020 1 28 1070 ALA . 50020 1 29 1071 GLU . 50020 1 30 1072 ALA . 50020 1 31 1073 VAL . 50020 1 32 1074 ARG . 50020 1 33 1075 ARG . 50020 1 34 1076 VAL . 50020 1 35 1077 LEU . 50020 1 36 1078 GLU . 50020 1 37 1079 ARG . 50020 1 38 1080 LEU . 50020 1 39 1081 VAL . 50020 1 40 1082 SER . 50020 1 41 1083 ALA . 50020 1 42 1084 LEU . 50020 1 43 1085 GLY . 50020 1 44 1086 PRO . 50020 1 45 1087 LEU . 50020 1 46 1088 GLY . 50020 1 47 1089 PRO . 50020 1 48 1090 GLN . 50020 1 49 1091 ALA . 50020 1 50 1092 ALA . 50020 1 51 1093 GLN . 50020 1 52 1094 VAL . 50020 1 53 1095 GLY . 50020 1 54 1096 LEU . 50020 1 55 1097 LEU . 50020 1 56 1098 THR . 50020 1 57 1099 TYR . 50020 1 58 1100 SER . 50020 1 59 1101 HIS . 50020 1 60 1102 ARG . 50020 1 61 1103 PRO . 50020 1 62 1104 SER . 50020 1 63 1105 PRO . 50020 1 64 1106 LEU . 50020 1 65 1107 PHE . 50020 1 66 1108 PRO . 50020 1 67 1109 LEU . 50020 1 68 1110 ASN . 50020 1 69 1111 SER . 50020 1 70 1112 SER . 50020 1 71 1113 HIS . 50020 1 72 1114 ASP . 50020 1 73 1115 LEU . 50020 1 74 1116 GLY . 50020 1 75 1117 ILE . 50020 1 76 1118 ILE . 50020 1 77 1119 LEU . 50020 1 78 1120 ARG . 50020 1 79 1121 LYS . 50020 1 80 1122 ILE . 50020 1 81 1123 ARG . 50020 1 82 1124 ASP . 50020 1 83 1125 ILE . 50020 1 84 1126 PRO . 50020 1 85 1127 TYR . 50020 1 86 1128 VAL . 50020 1 87 1129 ASP . 50020 1 88 1130 PRO . 50020 1 89 1131 SER . 50020 1 90 1132 GLY . 50020 1 91 1133 ASN . 50020 1 92 1134 ASN . 50020 1 93 1135 LEU . 50020 1 94 1136 GLY . 50020 1 95 1137 THR . 50020 1 96 1138 ALA . 50020 1 97 1139 VAL . 50020 1 98 1140 THR . 50020 1 99 1141 THR . 50020 1 100 1142 ALA . 50020 1 101 1143 HIS . 50020 1 102 1144 ARG . 50020 1 103 1145 TYR . 50020 1 104 1146 LEU . 50020 1 105 1147 LEU . 50020 1 106 1148 ALA . 50020 1 107 1149 SER . 50020 1 108 1150 ASN . 50020 1 109 1151 ALA . 50020 1 110 1152 PRO . 50020 1 111 1153 GLY . 50020 1 112 1154 ARG . 50020 1 113 1155 ARG . 50020 1 114 1156 GLN . 50020 1 115 1157 GLN . 50020 1 116 1158 VAL . 50020 1 117 1159 PRO . 50020 1 118 1160 GLY . 50020 1 119 1161 VAL . 50020 1 120 1162 MET . 50020 1 121 1163 VAL . 50020 1 122 1164 LEU . 50020 1 123 1165 LEU . 50020 1 124 1166 VAL . 50020 1 125 1167 ASP . 50020 1 126 1168 GLU . 50020 1 127 1169 PRO . 50020 1 128 1170 LEU . 50020 1 129 1171 ARG . 50020 1 130 1172 GLY . 50020 1 131 1173 ASP . 50020 1 132 1174 ILE . 50020 1 133 1175 LEU . 50020 1 134 1176 SER . 50020 1 135 1177 PRO . 50020 1 136 1178 ILE . 50020 1 137 1179 ARG . 50020 1 138 1180 GLU . 50020 1 139 1181 ALA . 50020 1 140 1182 GLN . 50020 1 141 1183 THR . 50020 1 142 1184 SER . 50020 1 143 1185 GLY . 50020 1 144 1186 LEU . 50020 1 145 1187 LYS . 50020 1 146 1188 VAL . 50020 1 147 1189 MET . 50020 1 148 1190 ALA . 50020 1 149 1191 LEU . 50020 1 150 1192 SER . 50020 1 151 1193 LEU . 50020 1 152 1194 VAL . 50020 1 153 1195 GLY . 50020 1 154 1196 ALA . 50020 1 155 1197 ASP . 50020 1 156 1198 PRO . 50020 1 157 1199 GLU . 50020 1 158 1200 GLN . 50020 1 159 1201 LEU . 50020 1 160 1202 ARG . 50020 1 161 1203 ARG . 50020 1 162 1204 LEU . 50020 1 163 1205 ALA . 50020 1 164 1206 PRO . 50020 1 165 1207 GLY . 50020 1 166 1208 THR . 50020 1 167 1209 ASP . 50020 1 168 1210 PRO . 50020 1 169 1211 ILE . 50020 1 170 1212 GLN . 50020 1 171 1213 ASN . 50020 1 172 1214 PHE . 50020 1 173 1215 PHE . 50020 1 174 1216 ALA . 50020 1 175 1217 VAL . 50020 1 176 1218 ASP . 50020 1 177 1219 ASN . 50020 1 178 1220 GLY . 50020 1 179 1221 PRO . 50020 1 180 1222 GLY . 50020 1 181 1223 LEU . 50020 1 182 1224 ASP . 50020 1 183 1225 ARG . 50020 1 184 1226 ALA . 50020 1 185 1227 VAL . 50020 1 186 1228 SER . 50020 1 187 1229 ASP . 50020 1 188 1230 LEU . 50020 1 189 1231 ALA . 50020 1 190 1232 VAL . 50020 1 191 1233 ALA . 50020 1 192 1234 LEU . 50020 1 193 1235 CYS . 50020 1 194 1236 GLN . 50020 1 195 1237 ALA . 50020 1 196 1238 ALA . 50020 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 . GLY 1 1 50020 1 . ARG 2 2 50020 1 . ALA 3 3 50020 1 . MET 4 4 50020 1 . GLY 5 5 50020 1 . ALA 6 6 50020 1 . CYS 7 7 50020 1 . SER 8 8 50020 1 . HIS 9 9 50020 1 . GLY 10 10 50020 1 . PRO 11 11 50020 1 . VAL 12 12 50020 1 . ASP 13 13 50020 1 . VAL 14 14 50020 1 . VAL 15 15 50020 1 . PHE 16 16 50020 1 . LEU 17 17 50020 1 . LEU 18 18 50020 1 . HIS 19 19 50020 1 . ALA 20 20 50020 1 . THR 21 21 50020 1 . ARG 22 22 50020 1 . ASP 23 23 50020 1 . ASN 24 24 50020 1 . ALA 25 25 50020 1 . HIS 26 26 50020 1 . ASN 27 27 50020 1 . ALA 28 28 50020 1 . GLU 29 29 50020 1 . ALA 30 30 50020 1 . VAL 31 31 50020 1 . ARG 32 32 50020 1 . ARG 33 33 50020 1 . VAL 34 34 50020 1 . LEU 35 35 50020 1 . GLU 36 36 50020 1 . ARG 37 37 50020 1 . LEU 38 38 50020 1 . VAL 39 39 50020 1 . SER 40 40 50020 1 . ALA 41 41 50020 1 . LEU 42 42 50020 1 . GLY 43 43 50020 1 . PRO 44 44 50020 1 . LEU 45 45 50020 1 . GLY 46 46 50020 1 . PRO 47 47 50020 1 . GLN 48 48 50020 1 . ALA 49 49 50020 1 . ALA 50 50 50020 1 . GLN 51 51 50020 1 . VAL 52 52 50020 1 . GLY 53 53 50020 1 . LEU 54 54 50020 1 . LEU 55 55 50020 1 . THR 56 56 50020 1 . TYR 57 57 50020 1 . SER 58 58 50020 1 . HIS 59 59 50020 1 . ARG 60 60 50020 1 . PRO 61 61 50020 1 . SER 62 62 50020 1 . PRO 63 63 50020 1 . LEU 64 64 50020 1 . PHE 65 65 50020 1 . PRO 66 66 50020 1 . LEU 67 67 50020 1 . ASN 68 68 50020 1 . SER 69 69 50020 1 . SER 70 70 50020 1 . HIS 71 71 50020 1 . ASP 72 72 50020 1 . LEU 73 73 50020 1 . GLY 74 74 50020 1 . ILE 75 75 50020 1 . ILE 76 76 50020 1 . LEU 77 77 50020 1 . ARG 78 78 50020 1 . LYS 79 79 50020 1 . ILE 80 80 50020 1 . ARG 81 81 50020 1 . ASP 82 82 50020 1 . ILE 83 83 50020 1 . PRO 84 84 50020 1 . TYR 85 85 50020 1 . VAL 86 86 50020 1 . ASP 87 87 50020 1 . PRO 88 88 50020 1 . SER 89 89 50020 1 . GLY 90 90 50020 1 . ASN 91 91 50020 1 . ASN 92 92 50020 1 . LEU 93 93 50020 1 . GLY 94 94 50020 1 . THR 95 95 50020 1 . ALA 96 96 50020 1 . VAL 97 97 50020 1 . THR 98 98 50020 1 . THR 99 99 50020 1 . ALA 100 100 50020 1 . HIS 101 101 50020 1 . ARG 102 102 50020 1 . TYR 103 103 50020 1 . LEU 104 104 50020 1 . LEU 105 105 50020 1 . ALA 106 106 50020 1 . SER 107 107 50020 1 . ASN 108 108 50020 1 . ALA 109 109 50020 1 . PRO 110 110 50020 1 . GLY 111 111 50020 1 . ARG 112 112 50020 1 . ARG 113 113 50020 1 . GLN 114 114 50020 1 . GLN 115 115 50020 1 . VAL 116 116 50020 1 . PRO 117 117 50020 1 . GLY 118 118 50020 1 . VAL 119 119 50020 1 . MET 120 120 50020 1 . VAL 121 121 50020 1 . LEU 122 122 50020 1 . LEU 123 123 50020 1 . VAL 124 124 50020 1 . ASP 125 125 50020 1 . GLU 126 126 50020 1 . PRO 127 127 50020 1 . LEU 128 128 50020 1 . ARG 129 129 50020 1 . GLY 130 130 50020 1 . ASP 131 131 50020 1 . ILE 132 132 50020 1 . LEU 133 133 50020 1 . SER 134 134 50020 1 . PRO 135 135 50020 1 . ILE 136 136 50020 1 . ARG 137 137 50020 1 . GLU 138 138 50020 1 . ALA 139 139 50020 1 . GLN 140 140 50020 1 . THR 141 141 50020 1 . SER 142 142 50020 1 . GLY 143 143 50020 1 . LEU 144 144 50020 1 . LYS 145 145 50020 1 . VAL 146 146 50020 1 . MET 147 147 50020 1 . ALA 148 148 50020 1 . LEU 149 149 50020 1 . SER 150 150 50020 1 . LEU 151 151 50020 1 . VAL 152 152 50020 1 . GLY 153 153 50020 1 . ALA 154 154 50020 1 . ASP 155 155 50020 1 . PRO 156 156 50020 1 . GLU 157 157 50020 1 . GLN 158 158 50020 1 . LEU 159 159 50020 1 . ARG 160 160 50020 1 . ARG 161 161 50020 1 . LEU 162 162 50020 1 . ALA 163 163 50020 1 . PRO 164 164 50020 1 . GLY 165 165 50020 1 . THR 166 166 50020 1 . ASP 167 167 50020 1 . PRO 168 168 50020 1 . ILE 169 169 50020 1 . GLN 170 170 50020 1 . ASN 171 171 50020 1 . PHE 172 172 50020 1 . PHE 173 173 50020 1 . ALA 174 174 50020 1 . VAL 175 175 50020 1 . ASP 176 176 50020 1 . ASN 177 177 50020 1 . GLY 178 178 50020 1 . PRO 179 179 50020 1 . GLY 180 180 50020 1 . LEU 181 181 50020 1 . ASP 182 182 50020 1 . ARG 183 183 50020 1 . ALA 184 184 50020 1 . VAL 185 185 50020 1 . SER 186 186 50020 1 . ASP 187 187 50020 1 . LEU 188 188 50020 1 . ALA 189 189 50020 1 . VAL 190 190 50020 1 . ALA 191 191 50020 1 . LEU 192 192 50020 1 . CYS 193 193 50020 1 . GLN 194 194 50020 1 . ALA 195 195 50020 1 . ALA 196 196 50020 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50020 _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 $entity_1 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . 'expression construct was codon optimized and synthesized' 50020 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50020 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli ER2566 . . plasmid . . pTWIN1 . . . 50020 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50020 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 mvWFA2 '[U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 50020 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 50020 1 3 H2O 'natural abundance' . . . . . . 90 . . '% v/v' . . . . 50020 1 4 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 50020 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50020 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1-hexanol concentration is an estimate as the amount of added 1-hexanol is depending on the individual sample' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% 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 mvWFA2 '[U-100% 15N]' . . 1 $entity_1 . . 0.6 0.4 0.8 mM . . . . 50020 2 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 50020 2 3 D2O [U-2H] . . . . . . 10 . . '% v/v' . . . . 50020 2 4 PEG 'natural abundance' . . . . . . 4.2 . . '% w/v' . . . . 50020 2 5 1-Hexanol 'natural abundance' . . . . . . 1.5 . . '% v/v' . . . . 50020 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50020 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1-hexanol concentration is an estimate as the amount of added 1-hexanol is depending on the individual sample' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% 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 mvWFA2 '[U-100% 15N]' . . 1 $entity_1 . . 0.6 0.4 0.8 mM . . . . 50020 3 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 50020 3 3 D2O [U-2H] . . . . . . 10 . . '% v/v' . . . . 50020 3 4 PEG 'natural abundance' . . . . . . 4.2 . . '% w/v' . . . . 50020 3 5 1-Hexanol 'natural abundance' . . . . . . 1.9 . . '% v/v' . . . . 50020 3 6 CTAB 'natural abundance' . . . . . . 0.1 . . '% w/v' . . . . 50020 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 50020 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 pH 7.4 . pH 50020 1 pressure 1 . atm 50020 1 temperature 298 . K 50020 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50020 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 50020 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 50020 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50020 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 50020 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50020 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50020 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50020 _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 '15N-(1H) NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50020 1 2 hsqct1etf3gpsi3d no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50020 1 3 hsqct2etf3gpsi3d no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50020 1 4 hsqcf3gpiaphsiwg no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50020 1 5 hsqcf3gpiaphsiwg no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50020 1 6 hsqcf3gpiaphsiwg no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50020 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 50020 _RDC_list.ID 1 _RDC_list.Name . _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 500 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details 'residual dipolar coupling error : 2 Hz' _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 4 hsqcf3gpiaphsiwg . . . 50020 1 6 hsqcf3gpiaphsiwg . . . 50020 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DHN . 1 1 9 9 HIS H H 1 . . 1 1 9 9 HIS N N 15 . -0.688 . . . . . . . 1051 HIS H . 1051 HIS N 50020 1 2 DHN . 1 1 10 10 GLY H H 1 . . 1 1 10 10 GLY N N 15 . -0.934 . . . . . . . 1052 GLY H . 1052 GLY N 50020 1 3 DHN . 1 1 12 12 VAL H H 1 . . 1 1 12 12 VAL N N 15 . -0.132 . . . . . . . 1054 VAL H . 1054 VAL N 50020 1 4 DHN . 1 1 13 13 ASP H H 1 . . 1 1 13 13 ASP N N 15 . -0.049 . . . . . . . 1055 ASP H . 1055 ASP N 50020 1 5 DHN . 1 1 14 14 VAL H H 1 . . 1 1 14 14 VAL N N 15 . -3.580 . . . . . . . 1056 VAL H . 1056 VAL N 50020 1 6 DHN . 1 1 15 15 VAL H H 1 . . 1 1 15 15 VAL N N 15 . 1.636 . . . . . . . 1057 VAL H . 1057 VAL N 50020 1 7 DHN . 1 1 16 16 PHE H H 1 . . 1 1 16 16 PHE N N 15 . -1.185 . . . . . . . 1058 PHE H . 1058 PHE N 50020 1 8 DHN . 1 1 17 17 LEU H H 1 . . 1 1 17 17 LEU N N 15 . 2.634 . . . . . . . 1059 LEU H . 1059 LEU N 50020 1 9 DHN . 1 1 18 18 LEU H H 1 . . 1 1 18 18 LEU N N 15 . 3.137 . . . . . . . 1060 LEU H . 1060 LEU N 50020 1 10 DHN . 1 1 19 19 HIS H H 1 . . 1 1 19 19 HIS N N 15 . 4.441 . . . . . . . 1061 HIS H . 1061 HIS N 50020 1 11 DHN . 1 1 20 20 ALA H H 1 . . 1 1 20 20 ALA N N 15 . 4.454 . . . . . . . 1062 ALA H . 1062 ALA N 50020 1 12 DHN . 1 1 21 21 THR H H 1 . . 1 1 21 21 THR N N 15 . 8.059 . . . . . . . 1063 THR H . 1063 THR N 50020 1 13 DHN . 1 1 22 22 ARG H H 1 . . 1 1 22 22 ARG N N 15 . 3.627 . . . . . . . 1064 ARG H . 1064 ARG N 50020 1 14 DHN . 1 1 25 25 ALA H H 1 . . 1 1 25 25 ALA N N 15 . -6.891 . . . . . . . 1067 ALA H . 1067 ALA N 50020 1 15 DHN . 1 1 27 27 ASN H H 1 . . 1 1 27 27 ASN N N 15 . 1.148 . . . . . . . 1069 ASN H . 1069 ASN N 50020 1 16 DHN . 1 1 28 28 ALA H H 1 . . 1 1 28 28 ALA N N 15 . -7.163 . . . . . . . 1070 ALA H . 1070 ALA N 50020 1 17 DHN . 1 1 29 29 GLU H H 1 . . 1 1 29 29 GLU N N 15 . -3.273 . . . . . . . 1071 GLU H . 1071 GLU N 50020 1 18 DHN . 1 1 30 30 ALA H H 1 . . 1 1 30 30 ALA N N 15 . -6.323 . . . . . . . 1072 ALA H . 1072 ALA N 50020 1 19 DHN . 1 1 31 31 VAL H H 1 . . 1 1 31 31 VAL N N 15 . -8.047 . . . . . . . 1073 VAL H . 1073 VAL N 50020 1 20 DHN . 1 1 32 32 ARG H H 1 . . 1 1 32 32 ARG N N 15 . -3.913 . . . . . . . 1074 ARG H . 1074 ARG N 50020 1 21 DHN . 1 1 33 33 ARG H H 1 . . 1 1 33 33 ARG N N 15 . -5.089 . . . . . . . 1075 ARG H . 1075 ARG N 50020 1 22 DHN . 1 1 34 34 VAL H H 1 . . 1 1 34 34 VAL N N 15 . -9.195 . . . . . . . 1076 VAL H . 1076 VAL N 50020 1 23 DHN . 1 1 35 35 LEU H H 1 . . 1 1 35 35 LEU N N 15 . -8.293 . . . . . . . 1077 LEU H . 1077 LEU N 50020 1 24 DHN . 1 1 36 36 GLU H H 1 . . 1 1 36 36 GLU N N 15 . -1.989 . . . . . . . 1078 GLU H . 1078 GLU N 50020 1 25 DHN . 1 1 37 37 ARG H H 1 . . 1 1 37 37 ARG N N 15 . -6.391 . . . . . . . 1079 ARG H . 1079 ARG N 50020 1 26 DHN . 1 1 38 38 LEU H H 1 . . 1 1 38 38 LEU N N 15 . -8.746 . . . . . . . 1080 LEU H . 1080 LEU N 50020 1 27 DHN . 1 1 39 39 VAL H H 1 . . 1 1 39 39 VAL N N 15 . -3.530 . . . . . . . 1081 VAL H . 1081 VAL N 50020 1 28 DHN . 1 1 40 40 SER H H 1 . . 1 1 40 40 SER N N 15 . -2.012 . . . . . . . 1082 SER H . 1082 SER N 50020 1 29 DHN . 1 1 41 41 ALA H H 1 . . 1 1 41 41 ALA N N 15 . -9.404 . . . . . . . 1083 ALA H . 1083 ALA N 50020 1 30 DHN . 1 1 42 42 LEU H H 1 . . 1 1 42 42 LEU N N 15 . -4.828 . . . . . . . 1084 LEU H . 1084 LEU N 50020 1 31 DHN . 1 1 43 43 GLY H H 1 . . 1 1 43 43 GLY N N 15 . 2.928 . . . . . . . 1085 GLY H . 1085 GLY N 50020 1 32 DHN . 1 1 45 45 LEU H H 1 . . 1 1 45 45 LEU N N 15 . 0.975 . . . . . . . 1087 LEU H . 1087 LEU N 50020 1 33 DHN . 1 1 46 46 GLY H H 1 . . 1 1 46 46 GLY N N 15 . -4.833 . . . . . . . 1088 GLY H . 1088 GLY N 50020 1 34 DHN . 1 1 49 49 ALA H H 1 . . 1 1 49 49 ALA N N 15 . -0.735 . . . . . . . 1091 ALA H . 1091 ALA N 50020 1 35 DHN . 1 1 50 50 ALA H H 1 . . 1 1 50 50 ALA N N 15 . 0.240 . . . . . . . 1092 ALA H . 1092 ALA N 50020 1 36 DHN . 1 1 51 51 GLN H H 1 . . 1 1 51 51 GLN N N 15 . -0.124 . . . . . . . 1093 GLN H . 1093 GLN N 50020 1 37 DHN . 1 1 53 53 GLY H H 1 . . 1 1 53 53 GLY N N 15 . 2.843 . . . . . . . 1095 GLY H . 1095 GLY N 50020 1 38 DHN . 1 1 54 54 LEU H H 1 . . 1 1 54 54 LEU N N 15 . 6.859 . . . . . . . 1096 LEU H . 1096 LEU N 50020 1 39 DHN . 1 1 55 55 LEU H H 1 . . 1 1 55 55 LEU N N 15 . 5.778 . . . . . . . 1097 LEU H . 1097 LEU N 50020 1 40 DHN . 1 1 57 57 TYR H H 1 . . 1 1 57 57 TYR N N 15 . 10.038 . . . . . . . 1099 TYR H . 1099 TYR N 50020 1 41 DHN . 1 1 60 60 ARG H H 1 . . 1 1 60 60 ARG N N 15 . 3.642 . . . . . . . 1102 ARG H . 1102 ARG N 50020 1 42 DHN . 1 1 62 62 SER H H 1 . . 1 1 62 62 SER N N 15 . 7.316 . . . . . . . 1104 SER H . 1104 SER N 50020 1 43 DHN . 1 1 64 64 LEU H H 1 . . 1 1 64 64 LEU N N 15 . 2.450 . . . . . . . 1106 LEU H . 1106 LEU N 50020 1 44 DHN . 1 1 65 65 PHE H H 1 . . 1 1 65 65 PHE N N 15 . 2.547 . . . . . . . 1107 PHE H . 1107 PHE N 50020 1 45 DHN . 1 1 68 68 ASN H H 1 . . 1 1 68 68 ASN N N 15 . -2.988 . . . . . . . 1110 ASN H . 1110 ASN N 50020 1 46 DHN . 1 1 70 70 SER H H 1 . . 1 1 70 70 SER N N 15 . 0.466 . . . . . . . 1112 SER H . 1112 SER N 50020 1 47 DHN . 1 1 72 72 ASP H H 1 . . 1 1 72 72 ASP N N 15 . -5.890 . . . . . . . 1114 ASP H . 1114 ASP N 50020 1 48 DHN . 1 1 73 73 LEU H H 1 . . 1 1 73 73 LEU N N 15 . -9.446 . . . . . . . 1115 LEU H . 1115 LEU N 50020 1 49 DHN . 1 1 74 74 GLY H H 1 . . 1 1 74 74 GLY N N 15 . -5.649 . . . . . . . 1116 GLY H . 1116 GLY N 50020 1 50 DHN . 1 1 75 75 ILE H H 1 . . 1 1 75 75 ILE N N 15 . -5.141 . . . . . . . 1117 ILE H . 1117 ILE N 50020 1 51 DHN . 1 1 76 76 ILE H H 1 . . 1 1 76 76 ILE N N 15 . -9.597 . . . . . . . 1118 ILE H . 1118 ILE N 50020 1 52 DHN . 1 1 77 77 LEU H H 1 . . 1 1 77 77 LEU N N 15 . -11.299 . . . . . . . 1119 LEU H . 1119 LEU N 50020 1 53 DHN . 1 1 78 78 ARG H H 1 . . 1 1 78 78 ARG N N 15 . -4.429 . . . . . . . 1120 ARG H . 1120 ARG N 50020 1 54 DHN . 1 1 79 79 LYS H H 1 . . 1 1 79 79 LYS N N 15 . -7.856 . . . . . . . 1121 LYS H . 1121 LYS N 50020 1 55 DHN . 1 1 80 80 ILE H H 1 . . 1 1 80 80 ILE N N 15 . -10.389 . . . . . . . 1122 ILE H . 1122 ILE N 50020 1 56 DHN . 1 1 81 81 ARG H H 1 . . 1 1 81 81 ARG N N 15 . -7.458 . . . . . . . 1123 ARG H . 1123 ARG N 50020 1 57 DHN . 1 1 82 82 ASP H H 1 . . 1 1 82 82 ASP N N 15 . -3.727 . . . . . . . 1124 ASP H . 1124 ASP N 50020 1 58 DHN . 1 1 83 83 ILE H H 1 . . 1 1 83 83 ILE N N 15 . -1.703 . . . . . . . 1125 ILE H . 1125 ILE N 50020 1 59 DHN . 1 1 85 85 TYR H H 1 . . 1 1 85 85 TYR N N 15 . 0.822 . . . . . . . 1127 TYR H . 1127 TYR N 50020 1 60 DHN . 1 1 86 86 VAL H H 1 . . 1 1 86 86 VAL N N 15 . 2.509 . . . . . . . 1128 VAL H . 1128 VAL N 50020 1 61 DHN . 1 1 89 89 SER H H 1 . . 1 1 89 89 SER N N 15 . 3.511 . . . . . . . 1131 SER H . 1131 SER N 50020 1 62 DHN . 1 1 90 90 GLY H H 1 . . 1 1 90 90 GLY N N 15 . 4.905 . . . . . . . 1132 GLY H . 1132 GLY N 50020 1 63 DHN . 1 1 91 91 ASN H H 1 . . 1 1 91 91 ASN N N 15 . -2.381 . . . . . . . 1133 ASN H . 1133 ASN N 50020 1 64 DHN . 1 1 92 92 ASN H H 1 . . 1 1 92 92 ASN N N 15 . 0.223 . . . . . . . 1134 ASN H . 1134 ASN N 50020 1 65 DHN . 1 1 93 93 LEU H H 1 . . 1 1 93 93 LEU N N 15 . 4.235 . . . . . . . 1135 LEU H . 1135 LEU N 50020 1 66 DHN . 1 1 94 94 GLY H H 1 . . 1 1 94 94 GLY N N 15 . -4.281 . . . . . . . 1136 GLY H . 1136 GLY N 50020 1 67 DHN . 1 1 95 95 THR H H 1 . . 1 1 95 95 THR N N 15 . -2.696 . . . . . . . 1137 THR H . 1137 THR N 50020 1 68 DHN . 1 1 96 96 ALA H H 1 . . 1 1 96 96 ALA N N 15 . 3.586 . . . . . . . 1138 ALA H . 1138 ALA N 50020 1 69 DHN . 1 1 99 99 THR H H 1 . . 1 1 99 99 THR N N 15 . 1.622 . . . . . . . 1141 THR H . 1141 THR N 50020 1 70 DHN . 1 1 100 100 ALA H H 1 . . 1 1 100 100 ALA N N 15 . 2.874 . . . . . . . 1142 ALA H . 1142 ALA N 50020 1 71 DHN . 1 1 101 101 HIS H H 1 . . 1 1 101 101 HIS N N 15 . -6.549 . . . . . . . 1143 HIS H . 1143 HIS N 50020 1 72 DHN . 1 1 102 102 ARG H H 1 . . 1 1 102 102 ARG N N 15 . -4.523 . . . . . . . 1144 ARG H . 1144 ARG N 50020 1 73 DHN . 1 1 103 103 TYR H H 1 . . 1 1 103 103 TYR N N 15 . 3.069 . . . . . . . 1145 TYR H . 1145 TYR N 50020 1 74 DHN . 1 1 104 104 LEU H H 1 . . 1 1 104 104 LEU N N 15 . -1.948 . . . . . . . 1146 LEU H . 1146 LEU N 50020 1 75 DHN . 1 1 105 105 LEU H H 1 . . 1 1 105 105 LEU N N 15 . -8.525 . . . . . . . 1147 LEU H . 1147 LEU N 50020 1 76 DHN . 1 1 106 106 ALA H H 1 . . 1 1 106 106 ALA N N 15 . -6.030 . . . . . . . 1148 ALA H . 1148 ALA N 50020 1 77 DHN . 1 1 107 107 SER H H 1 . . 1 1 107 107 SER N N 15 . -3.259 . . . . . . . 1149 SER H . 1149 SER N 50020 1 78 DHN . 1 1 108 108 ASN H H 1 . . 1 1 108 108 ASN N N 15 . -7.090 . . . . . . . 1150 ASN H . 1150 ASN N 50020 1 79 DHN . 1 1 109 109 ALA H H 1 . . 1 1 109 109 ALA N N 15 . 1.380 . . . . . . . 1151 ALA H . 1151 ALA N 50020 1 80 DHN . 1 1 111 111 GLY H H 1 . . 1 1 111 111 GLY N N 15 . 8.998 . . . . . . . 1153 GLY H . 1153 GLY N 50020 1 81 DHN . 1 1 112 112 ARG H H 1 . . 1 1 112 112 ARG N N 15 . -1.348 . . . . . . . 1154 ARG H . 1154 ARG N 50020 1 82 DHN . 1 1 113 113 ARG H H 1 . . 1 1 113 113 ARG N N 15 . 8.695 . . . . . . . 1155 ARG H . 1155 ARG N 50020 1 83 DHN . 1 1 114 114 GLN H H 1 . . 1 1 114 114 GLN N N 15 . 3.812 . . . . . . . 1156 GLN H . 1156 GLN N 50020 1 84 DHN . 1 1 115 115 GLN H H 1 . . 1 1 115 115 GLN N N 15 . -3.069 . . . . . . . 1157 GLN H . 1157 GLN N 50020 1 85 DHN . 1 1 116 116 VAL H H 1 . . 1 1 116 116 VAL N N 15 . -1.594 . . . . . . . 1158 VAL H . 1158 VAL N 50020 1 86 DHN . 1 1 118 118 GLY H H 1 . . 1 1 118 118 GLY N N 15 . 0.569 . . . . . . . 1160 GLY H . 1160 GLY N 50020 1 87 DHN . 1 1 119 119 VAL H H 1 . . 1 1 119 119 VAL N N 15 . -1.602 . . . . . . . 1161 VAL H . 1161 VAL N 50020 1 88 DHN . 1 1 120 120 MET H H 1 . . 1 1 120 120 MET N N 15 . 1.510 . . . . . . . 1162 MET H . 1162 MET N 50020 1 89 DHN . 1 1 121 121 VAL H H 1 . . 1 1 121 121 VAL N N 15 . 3.160 . . . . . . . 1163 VAL H . 1163 VAL N 50020 1 90 DHN . 1 1 122 122 LEU H H 1 . . 1 1 122 122 LEU N N 15 . -1.256 . . . . . . . 1164 LEU H . 1164 LEU N 50020 1 91 DHN . 1 1 123 123 LEU H H 1 . . 1 1 123 123 LEU N N 15 . 7.522 . . . . . . . 1165 LEU H . 1165 LEU N 50020 1 92 DHN . 1 1 124 124 VAL H H 1 . . 1 1 124 124 VAL N N 15 . -2.390 . . . . . . . 1166 VAL H . 1166 VAL N 50020 1 93 DHN . 1 1 126 126 GLU H H 1 . . 1 1 126 126 GLU N N 15 . 4.553 . . . . . . . 1168 GLU H . 1168 GLU N 50020 1 94 DHN . 1 1 128 128 LEU H H 1 . . 1 1 128 128 LEU N N 15 . 1.904 . . . . . . . 1170 LEU H . 1170 LEU N 50020 1 95 DHN . 1 1 132 132 ILE H H 1 . . 1 1 132 132 ILE N N 15 . 4.658 . . . . . . . 1174 ILE H . 1174 ILE N 50020 1 96 DHN . 1 1 133 133 LEU H H 1 . . 1 1 133 133 LEU N N 15 . -7.618 . . . . . . . 1175 LEU H . 1175 LEU N 50020 1 97 DHN . 1 1 134 134 SER H H 1 . . 1 1 134 134 SER N N 15 . -8.460 . . . . . . . 1176 SER H . 1176 SER N 50020 1 98 DHN . 1 1 136 136 ILE H H 1 . . 1 1 136 136 ILE N N 15 . -4.481 . . . . . . . 1178 ILE H . 1178 ILE N 50020 1 99 DHN . 1 1 137 137 ARG H H 1 . . 1 1 137 137 ARG N N 15 . -9.910 . . . . . . . 1179 ARG H . 1179 ARG N 50020 1 100 DHN . 1 1 138 138 GLU H H 1 . . 1 1 138 138 GLU N N 15 . -7.076 . . . . . . . 1180 GLU H . 1180 GLU N 50020 1 101 DHN . 1 1 141 141 THR H H 1 . . 1 1 141 141 THR N N 15 . -9.768 . . . . . . . 1183 THR H . 1183 THR N 50020 1 102 DHN . 1 1 142 142 SER H H 1 . . 1 1 142 142 SER N N 15 . 0.306 . . . . . . . 1184 SER H . 1184 SER N 50020 1 103 DHN . 1 1 143 143 GLY H H 1 . . 1 1 143 143 GLY N N 15 . -2.458 . . . . . . . 1185 GLY H . 1185 GLY N 50020 1 104 DHN . 1 1 144 144 LEU H H 1 . . 1 1 144 144 LEU N N 15 . -7.544 . . . . . . . 1186 LEU H . 1186 LEU N 50020 1 105 DHN . 1 1 145 145 LYS H H 1 . . 1 1 145 145 LYS N N 15 . -2.964 . . . . . . . 1187 LYS H . 1187 LYS N 50020 1 106 DHN . 1 1 146 146 VAL H H 1 . . 1 1 146 146 VAL N N 15 . 0.187 . . . . . . . 1188 VAL H . 1188 VAL N 50020 1 107 DHN . 1 1 147 147 MET H H 1 . . 1 1 147 147 MET N N 15 . 1.257 . . . . . . . 1189 MET H . 1189 MET N 50020 1 108 DHN . 1 1 148 148 ALA H H 1 . . 1 1 148 148 ALA N N 15 . 0.967 . . . . . . . 1190 ALA H . 1190 ALA N 50020 1 109 DHN . 1 1 149 149 LEU H H 1 . . 1 1 149 149 LEU N N 15 . 3.706 . . . . . . . 1191 LEU H . 1191 LEU N 50020 1 110 DHN . 1 1 150 150 SER H H 1 . . 1 1 150 150 SER N N 15 . -1.309 . . . . . . . 1192 SER H . 1192 SER N 50020 1 111 DHN . 1 1 152 152 VAL H H 1 . . 1 1 152 152 VAL N N 15 . -5.241 . . . . . . . 1194 VAL H . 1194 VAL N 50020 1 112 DHN . 1 1 154 154 ALA H H 1 . . 1 1 154 154 ALA N N 15 . -7.467 . . . . . . . 1196 ALA H . 1196 ALA N 50020 1 113 DHN . 1 1 155 155 ASP H H 1 . . 1 1 155 155 ASP N N 15 . 8.214 . . . . . . . 1197 ASP H . 1197 ASP N 50020 1 114 DHN . 1 1 157 157 GLU H H 1 . . 1 1 157 157 GLU N N 15 . -1.545 . . . . . . . 1199 GLU H . 1199 GLU N 50020 1 115 DHN . 1 1 158 158 GLN H H 1 . . 1 1 158 158 GLN N N 15 . 1.950 . . . . . . . 1200 GLN H . 1200 GLN N 50020 1 116 DHN . 1 1 161 161 ARG H H 1 . . 1 1 161 161 ARG N N 15 . -0.340 . . . . . . . 1203 ARG H . 1203 ARG N 50020 1 117 DHN . 1 1 162 162 LEU H H 1 . . 1 1 162 162 LEU N N 15 . -0.921 . . . . . . . 1204 LEU H . 1204 LEU N 50020 1 118 DHN . 1 1 163 163 ALA H H 1 . . 1 1 163 163 ALA N N 15 . -0.939 . . . . . . . 1205 ALA H . 1205 ALA N 50020 1 119 DHN . 1 1 166 166 THR H H 1 . . 1 1 166 166 THR N N 15 . 3.593 . . . . . . . 1208 THR H . 1208 THR N 50020 1 120 DHN . 1 1 167 167 ASP H H 1 . . 1 1 167 167 ASP N N 15 . 2.147 . . . . . . . 1209 ASP H . 1209 ASP N 50020 1 121 DHN . 1 1 169 169 ILE H H 1 . . 1 1 169 169 ILE N N 15 . -1.975 . . . . . . . 1211 ILE H . 1211 ILE N 50020 1 122 DHN . 1 1 170 170 GLN H H 1 . . 1 1 170 170 GLN N N 15 . 5.563 . . . . . . . 1212 GLN H . 1212 GLN N 50020 1 123 DHN . 1 1 171 171 ASN H H 1 . . 1 1 171 171 ASN N N 15 . -1.582 . . . . . . . 1213 ASN H . 1213 ASN N 50020 1 124 DHN . 1 1 174 174 ALA H H 1 . . 1 1 174 174 ALA N N 15 . 2.632 . . . . . . . 1216 ALA H . 1216 ALA N 50020 1 125 DHN . 1 1 178 178 GLY H H 1 . . 1 1 178 178 GLY N N 15 . -0.407 . . . . . . . 1220 GLY H . 1220 GLY N 50020 1 126 DHN . 1 1 180 180 GLY H H 1 . . 1 1 180 180 GLY N N 15 . -2.479 . . . . . . . 1222 GLY H . 1222 GLY N 50020 1 127 DHN . 1 1 181 181 LEU H H 1 . . 1 1 181 181 LEU N N 15 . 3.637 . . . . . . . 1223 LEU H . 1223 LEU N 50020 1 128 DHN . 1 1 182 182 ASP H H 1 . . 1 1 182 182 ASP N N 15 . 5.167 . . . . . . . 1224 ASP H . 1224 ASP N 50020 1 129 DHN . 1 1 183 183 ARG H H 1 . . 1 1 183 183 ARG N N 15 . 1.315 . . . . . . . 1225 ARG H . 1225 ARG N 50020 1 130 DHN . 1 1 185 185 VAL H H 1 . . 1 1 185 185 VAL N N 15 . 6.180 . . . . . . . 1227 VAL H . 1227 VAL N 50020 1 131 DHN . 1 1 186 186 SER H H 1 . . 1 1 186 186 SER N N 15 . 5.782 . . . . . . . 1228 SER H . 1228 SER N 50020 1 132 DHN . 1 1 187 187 ASP H H 1 . . 1 1 187 187 ASP N N 15 . -0.060 . . . . . . . 1229 ASP H . 1229 ASP N 50020 1 133 DHN . 1 1 188 188 LEU H H 1 . . 1 1 188 188 LEU N N 15 . 2.632 . . . . . . . 1230 LEU H . 1230 LEU N 50020 1 134 DHN . 1 1 189 189 ALA H H 1 . . 1 1 189 189 ALA N N 15 . 6.832 . . . . . . . 1231 ALA H . 1231 ALA N 50020 1 135 DHN . 1 1 190 190 VAL H H 1 . . 1 1 190 190 VAL N N 15 . 3.809 . . . . . . . 1232 VAL H . 1232 VAL N 50020 1 136 DHN . 1 1 191 191 ALA H H 1 . . 1 1 191 191 ALA N N 15 . 2.431 . . . . . . . 1233 ALA H . 1233 ALA N 50020 1 137 DHN . 1 1 192 192 LEU H H 1 . . 1 1 192 192 LEU N N 15 . 5.287 . . . . . . . 1234 LEU H . 1234 LEU N 50020 1 138 DHN . 1 1 193 193 CYS H H 1 . . 1 1 193 193 CYS N N 15 . 8.062 . . . . . . . 1235 CYS H . 1235 CYS N 50020 1 139 DHN . 1 1 194 194 GLN H H 1 . . 1 1 194 194 GLN N N 15 . 1.167 . . . . . . . 1236 GLN H . 1236 GLN N 50020 1 140 DHN . 1 1 195 195 ALA H H 1 . . 1 1 195 195 ALA N N 15 . 0.420 . . . . . . . 1237 ALA H . 1237 ALA N 50020 1 141 DHN . 1 1 196 196 ALA H H 1 . . 1 1 196 196 ALA N N 15 . 3.230 . . . . . . . 1238 ALA H . 1238 ALA N 50020 1 stop_ save_ save_RDC_list_2 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_2 _RDC_list.Entry_ID 50020 _RDC_list.ID 2 _RDC_list.Name . _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 500 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details 'residual dipolar coupling error : 2 Hz' _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 5 hsqcf3gpiaphsiwg . . . 50020 2 6 hsqcf3gpiaphsiwg . . . 50020 2 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DHN . 1 1 9 9 HIS H H 1 . . 1 1 9 9 HIS N N 15 . 2.706 . . . . . . . 1051 HIS H . 1051 HIS N 50020 2 2 DHN . 1 1 10 10 GLY H H 1 . . 1 1 10 10 GLY N N 15 . 1.033 . . . . . . . 1052 GLY H . 1052 GLY N 50020 2 3 DHN . 1 1 12 12 VAL H H 1 . . 1 1 12 12 VAL N N 15 . 0.229 . . . . . . . 1054 VAL H . 1054 VAL N 50020 2 4 DHN . 1 1 13 13 ASP H H 1 . . 1 1 13 13 ASP N N 15 . 1.572 . . . . . . . 1055 ASP H . 1055 ASP N 50020 2 5 DHN . 1 1 14 14 VAL H H 1 . . 1 1 14 14 VAL N N 15 . -10.884 . . . . . . . 1056 VAL H . 1056 VAL N 50020 2 6 DHN . 1 1 15 15 VAL H H 1 . . 1 1 15 15 VAL N N 15 . 0.713 . . . . . . . 1057 VAL H . 1057 VAL N 50020 2 7 DHN . 1 1 16 16 PHE H H 1 . . 1 1 16 16 PHE N N 15 . -1.748 . . . . . . . 1058 PHE H . 1058 PHE N 50020 2 8 DHN . 1 1 17 17 LEU H H 1 . . 1 1 17 17 LEU N N 15 . -3.134 . . . . . . . 1059 LEU H . 1059 LEU N 50020 2 9 DHN . 1 1 18 18 LEU H H 1 . . 1 1 18 18 LEU N N 15 . 2.016 . . . . . . . 1060 LEU H . 1060 LEU N 50020 2 10 DHN . 1 1 19 19 HIS H H 1 . . 1 1 19 19 HIS N N 15 . -5.886 . . . . . . . 1061 HIS H . 1061 HIS N 50020 2 11 DHN . 1 1 20 20 ALA H H 1 . . 1 1 20 20 ALA N N 15 . 0.627 . . . . . . . 1062 ALA H . 1062 ALA N 50020 2 12 DHN . 1 1 21 21 THR H H 1 . . 1 1 21 21 THR N N 15 . 0.121 . . . . . . . 1063 THR H . 1063 THR N 50020 2 13 DHN . 1 1 22 22 ARG H H 1 . . 1 1 22 22 ARG N N 15 . -6.260 . . . . . . . 1064 ARG H . 1064 ARG N 50020 2 14 DHN . 1 1 23 23 ASP H H 1 . . 1 1 23 23 ASP N N 15 . 3.838 . . . . . . . 1065 ASP H . 1065 ASP N 50020 2 15 DHN . 1 1 25 25 ALA H H 1 . . 1 1 25 25 ALA N N 15 . -15.126 . . . . . . . 1067 ALA H . 1067 ALA N 50020 2 16 DHN . 1 1 27 27 ASN H H 1 . . 1 1 27 27 ASN N N 15 . -10.574 . . . . . . . 1069 ASN H . 1069 ASN N 50020 2 17 DHN . 1 1 28 28 ALA H H 1 . . 1 1 28 28 ALA N N 15 . -2.802 . . . . . . . 1070 ALA H . 1070 ALA N 50020 2 18 DHN . 1 1 29 29 GLU H H 1 . . 1 1 29 29 GLU N N 15 . 8.684 . . . . . . . 1071 GLU H . 1071 GLU N 50020 2 19 DHN . 1 1 30 30 ALA H H 1 . . 1 1 30 30 ALA N N 15 . -4.945 . . . . . . . 1072 ALA H . 1072 ALA N 50020 2 20 DHN . 1 1 31 31 VAL H H 1 . . 1 1 31 31 VAL N N 15 . -4.424 . . . . . . . 1073 VAL H . 1073 VAL N 50020 2 21 DHN . 1 1 32 32 ARG H H 1 . . 1 1 32 32 ARG N N 15 . 9.085 . . . . . . . 1074 ARG H . 1074 ARG N 50020 2 22 DHN . 1 1 33 33 ARG H H 1 . . 1 1 33 33 ARG N N 15 . 5.073 . . . . . . . 1075 ARG H . 1075 ARG N 50020 2 23 DHN . 1 1 34 34 VAL H H 1 . . 1 1 34 34 VAL N N 15 . -7.538 . . . . . . . 1076 VAL H . 1076 VAL N 50020 2 24 DHN . 1 1 35 35 LEU H H 1 . . 1 1 35 35 LEU N N 15 . 1.469 . . . . . . . 1077 LEU H . 1077 LEU N 50020 2 25 DHN . 1 1 36 36 GLU H H 1 . . 1 1 36 36 GLU N N 15 . 12.708 . . . . . . . 1078 GLU H . 1078 GLU N 50020 2 26 DHN . 1 1 37 37 ARG H H 1 . . 1 1 37 37 ARG N N 15 . -0.378 . . . . . . . 1079 ARG H . 1079 ARG N 50020 2 27 DHN . 1 1 38 38 LEU H H 1 . . 1 1 38 38 LEU N N 15 . -2.819 . . . . . . . 1080 LEU H . 1080 LEU N 50020 2 28 DHN . 1 1 39 39 VAL H H 1 . . 1 1 39 39 VAL N N 15 . 10.287 . . . . . . . 1081 VAL H . 1081 VAL N 50020 2 29 DHN . 1 1 40 40 SER H H 1 . . 1 1 40 40 SER N N 15 . 10.516 . . . . . . . 1082 SER H . 1082 SER N 50020 2 30 DHN . 1 1 41 41 ALA H H 1 . . 1 1 41 41 ALA N N 15 . -7.642 . . . . . . . 1083 ALA H . 1083 ALA N 50020 2 31 DHN . 1 1 42 42 LEU H H 1 . . 1 1 42 42 LEU N N 15 . 1.839 . . . . . . . 1084 LEU H . 1084 LEU N 50020 2 32 DHN . 1 1 43 43 GLY H H 1 . . 1 1 43 43 GLY N N 15 . 19.133 . . . . . . . 1085 GLY H . 1085 GLY N 50020 2 33 DHN . 1 1 45 45 LEU H H 1 . . 1 1 45 45 LEU N N 15 . 3.250 . . . . . . . 1087 LEU H . 1087 LEU N 50020 2 34 DHN . 1 1 46 46 GLY H H 1 . . 1 1 46 46 GLY N N 15 . -11.073 . . . . . . . 1088 GLY H . 1088 GLY N 50020 2 35 DHN . 1 1 49 49 ALA H H 1 . . 1 1 49 49 ALA N N 15 . -4.628 . . . . . . . 1091 ALA H . 1091 ALA N 50020 2 36 DHN . 1 1 50 50 ALA H H 1 . . 1 1 50 50 ALA N N 15 . -6.418 . . . . . . . 1092 ALA H . 1092 ALA N 50020 2 37 DHN . 1 1 51 51 GLN H H 1 . . 1 1 51 51 GLN N N 15 . -3.020 . . . . . . . 1093 GLN H . 1093 GLN N 50020 2 38 DHN . 1 1 52 52 VAL H H 1 . . 1 1 52 52 VAL N N 15 . -2.405 . . . . . . . 1094 VAL H . 1094 VAL N 50020 2 39 DHN . 1 1 53 53 GLY H H 1 . . 1 1 53 53 GLY N N 15 . -0.011 . . . . . . . 1095 GLY H . 1095 GLY N 50020 2 40 DHN . 1 1 54 54 LEU H H 1 . . 1 1 54 54 LEU N N 15 . 1.258 . . . . . . . 1096 LEU H . 1096 LEU N 50020 2 41 DHN . 1 1 55 55 LEU H H 1 . . 1 1 55 55 LEU N N 15 . -0.704 . . . . . . . 1097 LEU H . 1097 LEU N 50020 2 42 DHN . 1 1 56 56 THR H H 1 . . 1 1 56 56 THR N N 15 . -2.901 . . . . . . . 1098 THR H . 1098 THR N 50020 2 43 DHN . 1 1 57 57 TYR H H 1 . . 1 1 57 57 TYR N N 15 . 2.794 . . . . . . . 1099 TYR H . 1099 TYR N 50020 2 44 DHN . 1 1 60 60 ARG H H 1 . . 1 1 60 60 ARG N N 15 . 6.086 . . . . . . . 1102 ARG H . 1102 ARG N 50020 2 45 DHN . 1 1 62 62 SER H H 1 . . 1 1 62 62 SER N N 15 . 0.476 . . . . . . . 1104 SER H . 1104 SER N 50020 2 46 DHN . 1 1 64 64 LEU H H 1 . . 1 1 64 64 LEU N N 15 . -1.131 . . . . . . . 1106 LEU H . 1106 LEU N 50020 2 47 DHN . 1 1 65 65 PHE H H 1 . . 1 1 65 65 PHE N N 15 . -0.748 . . . . . . . 1107 PHE H . 1107 PHE N 50020 2 48 DHN . 1 1 68 68 ASN H H 1 . . 1 1 68 68 ASN N N 15 . -15.449 . . . . . . . 1110 ASN H . 1110 ASN N 50020 2 49 DHN . 1 1 70 70 SER H H 1 . . 1 1 70 70 SER N N 15 . -2.320 . . . . . . . 1112 SER H . 1112 SER N 50020 2 50 DHN . 1 1 72 72 ASP H H 1 . . 1 1 72 72 ASP N N 15 . -14.896 . . . . . . . 1114 ASP H . 1114 ASP N 50020 2 51 DHN . 1 1 73 73 LEU H H 1 . . 1 1 73 73 LEU N N 15 . -9.678 . . . . . . . 1115 LEU H . 1115 LEU N 50020 2 52 DHN . 1 1 74 74 GLY H H 1 . . 1 1 74 74 GLY N N 15 . -2.738 . . . . . . . 1116 GLY H . 1116 GLY N 50020 2 53 DHN . 1 1 75 75 ILE H H 1 . . 1 1 75 75 ILE N N 15 . 5.575 . . . . . . . 1117 ILE H . 1117 ILE N 50020 2 54 DHN . 1 1 76 76 ILE H H 1 . . 1 1 76 76 ILE N N 15 . -8.918 . . . . . . . 1118 ILE H . 1118 ILE N 50020 2 55 DHN . 1 1 77 77 LEU H H 1 . . 1 1 77 77 LEU N N 15 . -14.384 . . . . . . . 1119 LEU H . 1119 LEU N 50020 2 56 DHN . 1 1 78 78 ARG H H 1 . . 1 1 78 78 ARG N N 15 . 2.320 . . . . . . . 1120 ARG H . 1120 ARG N 50020 2 57 DHN . 1 1 79 79 LYS H H 1 . . 1 1 79 79 LYS N N 15 . -0.688 . . . . . . . 1121 LYS H . 1121 LYS N 50020 2 58 DHN . 1 1 80 80 ILE H H 1 . . 1 1 80 80 ILE N N 15 . -13.326 . . . . . . . 1122 ILE H . 1122 ILE N 50020 2 59 DHN . 1 1 81 81 ARG H H 1 . . 1 1 81 81 ARG N N 15 . -7.042 . . . . . . . 1123 ARG H . 1123 ARG N 50020 2 60 DHN . 1 1 82 82 ASP H H 1 . . 1 1 82 82 ASP N N 15 . 7.858 . . . . . . . 1124 ASP H . 1124 ASP N 50020 2 61 DHN . 1 1 83 83 ILE H H 1 . . 1 1 83 83 ILE N N 15 . -10.886 . . . . . . . 1125 ILE H . 1125 ILE N 50020 2 62 DHN . 1 1 85 85 TYR H H 1 . . 1 1 85 85 TYR N N 15 . 4.265 . . . . . . . 1127 TYR H . 1127 TYR N 50020 2 63 DHN . 1 1 86 86 VAL H H 1 . . 1 1 86 86 VAL N N 15 . 15.306 . . . . . . . 1128 VAL H . 1128 VAL N 50020 2 64 DHN . 1 1 89 89 SER H H 1 . . 1 1 89 89 SER N N 15 . 7.779 . . . . . . . 1131 SER H . 1131 SER N 50020 2 65 DHN . 1 1 90 90 GLY H H 1 . . 1 1 90 90 GLY N N 15 . -0.241 . . . . . . . 1132 GLY H . 1132 GLY N 50020 2 66 DHN . 1 1 91 91 ASN H H 1 . . 1 1 91 91 ASN N N 15 . -2.209 . . . . . . . 1133 ASN H . 1133 ASN N 50020 2 67 DHN . 1 1 92 92 ASN H H 1 . . 1 1 92 92 ASN N N 15 . -0.739 . . . . . . . 1134 ASN H . 1134 ASN N 50020 2 68 DHN . 1 1 93 93 LEU H H 1 . . 1 1 93 93 LEU N N 15 . 5.502 . . . . . . . 1135 LEU H . 1135 LEU N 50020 2 69 DHN . 1 1 94 94 GLY H H 1 . . 1 1 94 94 GLY N N 15 . 0.916 . . . . . . . 1136 GLY H . 1136 GLY N 50020 2 70 DHN . 1 1 95 95 THR H H 1 . . 1 1 95 95 THR N N 15 . 9.656 . . . . . . . 1137 THR H . 1137 THR N 50020 2 71 DHN . 1 1 96 96 ALA H H 1 . . 1 1 96 96 ALA N N 15 . 8.120 . . . . . . . 1138 ALA H . 1138 ALA N 50020 2 72 DHN . 1 1 98 98 THR H H 1 . . 1 1 98 98 THR N N 15 . 3.750 . . . . . . . 1140 THR H . 1140 THR N 50020 2 73 DHN . 1 1 99 99 THR H H 1 . . 1 1 99 99 THR N N 15 . 11.813 . . . . . . . 1141 THR H . 1141 THR N 50020 2 74 DHN . 1 1 100 100 ALA H H 1 . . 1 1 100 100 ALA N N 15 . 3.510 . . . . . . . 1142 ALA H . 1142 ALA N 50020 2 75 DHN . 1 1 101 101 HIS H H 1 . . 1 1 101 101 HIS N N 15 . -4.168 . . . . . . . 1143 HIS H . 1143 HIS N 50020 2 76 DHN . 1 1 102 102 ARG H H 1 . . 1 1 102 102 ARG N N 15 . 0.738 . . . . . . . 1144 ARG H . 1144 ARG N 50020 2 77 DHN . 1 1 103 103 TYR H H 1 . . 1 1 103 103 TYR N N 15 . 9.325 . . . . . . . 1145 TYR H . 1145 TYR N 50020 2 78 DHN . 1 1 104 104 LEU H H 1 . . 1 1 104 104 LEU N N 15 . -5.542 . . . . . . . 1146 LEU H . 1146 LEU N 50020 2 79 DHN . 1 1 105 105 LEU H H 1 . . 1 1 105 105 LEU N N 15 . -12.520 . . . . . . . 1147 LEU H . 1147 LEU N 50020 2 80 DHN . 1 1 106 106 ALA H H 1 . . 1 1 106 106 ALA N N 15 . 1.666 . . . . . . . 1148 ALA H . 1148 ALA N 50020 2 81 DHN . 1 1 107 107 SER H H 1 . . 1 1 107 107 SER N N 15 . -8.168 . . . . . . . 1149 SER H . 1149 SER N 50020 2 82 DHN . 1 1 108 108 ASN H H 1 . . 1 1 108 108 ASN N N 15 . -13.195 . . . . . . . 1150 ASN H . 1150 ASN N 50020 2 83 DHN . 1 1 109 109 ALA H H 1 . . 1 1 109 109 ALA N N 15 . -1.798 . . . . . . . 1151 ALA H . 1151 ALA N 50020 2 84 DHN . 1 1 111 111 GLY H H 1 . . 1 1 111 111 GLY N N 15 . 13.104 . . . . . . . 1153 GLY H . 1153 GLY N 50020 2 85 DHN . 1 1 112 112 ARG H H 1 . . 1 1 112 112 ARG N N 15 . -12.716 . . . . . . . 1154 ARG H . 1154 ARG N 50020 2 86 DHN . 1 1 113 113 ARG H H 1 . . 1 1 113 113 ARG N N 15 . 14.113 . . . . . . . 1155 ARG H . 1155 ARG N 50020 2 87 DHN . 1 1 114 114 GLN H H 1 . . 1 1 114 114 GLN N N 15 . -0.718 . . . . . . . 1156 GLN H . 1156 GLN N 50020 2 88 DHN . 1 1 115 115 GLN H H 1 . . 1 1 115 115 GLN N N 15 . -11.869 . . . . . . . 1157 GLN H . 1157 GLN N 50020 2 89 DHN . 1 1 116 116 VAL H H 1 . . 1 1 116 116 VAL N N 15 . -9.605 . . . . . . . 1158 VAL H . 1158 VAL N 50020 2 90 DHN . 1 1 118 118 GLY H H 1 . . 1 1 118 118 GLY N N 15 . 1.206 . . . . . . . 1160 GLY H . 1160 GLY N 50020 2 91 DHN . 1 1 119 119 VAL H H 1 . . 1 1 119 119 VAL N N 15 . -5.735 . . . . . . . 1161 VAL H . 1161 VAL N 50020 2 92 DHN . 1 1 120 120 MET H H 1 . . 1 1 120 120 MET N N 15 . 0.688 . . . . . . . 1162 MET H . 1162 MET N 50020 2 93 DHN . 1 1 121 121 VAL H H 1 . . 1 1 121 121 VAL N N 15 . 0.896 . . . . . . . 1163 VAL H . 1163 VAL N 50020 2 94 DHN . 1 1 122 122 LEU H H 1 . . 1 1 122 122 LEU N N 15 . 1.237 . . . . . . . 1164 LEU H . 1164 LEU N 50020 2 95 DHN . 1 1 123 123 LEU H H 1 . . 1 1 123 123 LEU N N 15 . 0.380 . . . . . . . 1165 LEU H . 1165 LEU N 50020 2 96 DHN . 1 1 124 124 VAL H H 1 . . 1 1 124 124 VAL N N 15 . -12.273 . . . . . . . 1166 VAL H . 1166 VAL N 50020 2 97 DHN . 1 1 126 126 GLU H H 1 . . 1 1 126 126 GLU N N 15 . 19.356 . . . . . . . 1168 GLU H . 1168 GLU N 50020 2 98 DHN . 1 1 128 128 LEU H H 1 . . 1 1 128 128 LEU N N 15 . -3.301 . . . . . . . 1170 LEU H . 1170 LEU N 50020 2 99 DHN . 1 1 132 132 ILE H H 1 . . 1 1 132 132 ILE N N 15 . 3.997 . . . . . . . 1174 ILE H . 1174 ILE N 50020 2 100 DHN . 1 1 133 133 LEU H H 1 . . 1 1 133 133 LEU N N 15 . -9.002 . . . . . . . 1175 LEU H . 1175 LEU N 50020 2 101 DHN . 1 1 134 134 SER H H 1 . . 1 1 134 134 SER N N 15 . -2.619 . . . . . . . 1176 SER H . 1176 SER N 50020 2 102 DHN . 1 1 136 136 ILE H H 1 . . 1 1 136 136 ILE N N 15 . -1.308 . . . . . . . 1178 ILE H . 1178 ILE N 50020 2 103 DHN . 1 1 137 137 ARG H H 1 . . 1 1 137 137 ARG N N 15 . -7.675 . . . . . . . 1179 ARG H . 1179 ARG N 50020 2 104 DHN . 1 1 138 138 GLU H H 1 . . 1 1 138 138 GLU N N 15 . 2.673 . . . . . . . 1180 GLU H . 1180 GLU N 50020 2 105 DHN . 1 1 139 139 ALA H H 1 . . 1 1 139 139 ALA N N 15 . 10.856 . . . . . . . 1181 ALA H . 1181 ALA N 50020 2 106 DHN . 1 1 140 140 GLN H H 1 . . 1 1 140 140 GLN N N 15 . -6.849 . . . . . . . 1182 GLN H . 1182 GLN N 50020 2 107 DHN . 1 1 141 141 THR H H 1 . . 1 1 141 141 THR N N 15 . -5.463 . . . . . . . 1183 THR H . 1183 THR N 50020 2 108 DHN . 1 1 142 142 SER H H 1 . . 1 1 142 142 SER N N 15 . 15.943 . . . . . . . 1184 SER H . 1184 SER N 50020 2 109 DHN . 1 1 143 143 GLY H H 1 . . 1 1 143 143 GLY N N 15 . -5.071 . . . . . . . 1185 GLY H . 1185 GLY N 50020 2 110 DHN . 1 1 144 144 LEU H H 1 . . 1 1 144 144 LEU N N 15 . -19.158 . . . . . . . 1186 LEU H . 1186 LEU N 50020 2 111 DHN . 1 1 145 145 LYS H H 1 . . 1 1 145 145 LYS N N 15 . -7.316 . . . . . . . 1187 LYS H . 1187 LYS N 50020 2 112 DHN . 1 1 146 146 VAL H H 1 . . 1 1 146 146 VAL N N 15 . 1.998 . . . . . . . 1188 VAL H . 1188 VAL N 50020 2 113 DHN . 1 1 147 147 MET H H 1 . . 1 1 147 147 MET N N 15 . -2.067 . . . . . . . 1189 MET H . 1189 MET N 50020 2 114 DHN . 1 1 148 148 ALA H H 1 . . 1 1 148 148 ALA N N 15 . -1.990 . . . . . . . 1190 ALA H . 1190 ALA N 50020 2 115 DHN . 1 1 149 149 LEU H H 1 . . 1 1 149 149 LEU N N 15 . -3.645 . . . . . . . 1191 LEU H . 1191 LEU N 50020 2 116 DHN . 1 1 150 150 SER H H 1 . . 1 1 150 150 SER N N 15 . -5.799 . . . . . . . 1192 SER H . 1192 SER N 50020 2 117 DHN . 1 1 152 152 VAL H H 1 . . 1 1 152 152 VAL N N 15 . -12.266 . . . . . . . 1194 VAL H . 1194 VAL N 50020 2 118 DHN . 1 1 154 154 ALA H H 1 . . 1 1 154 154 ALA N N 15 . -16.990 . . . . . . . 1196 ALA H . 1196 ALA N 50020 2 119 DHN . 1 1 155 155 ASP H H 1 . . 1 1 155 155 ASP N N 15 . 7.238 . . . . . . . 1197 ASP H . 1197 ASP N 50020 2 120 DHN . 1 1 157 157 GLU H H 1 . . 1 1 157 157 GLU N N 15 . 10.279 . . . . . . . 1199 GLU H . 1199 GLU N 50020 2 121 DHN . 1 1 158 158 GLN H H 1 . . 1 1 158 158 GLN N N 15 . 10.453 . . . . . . . 1200 GLN H . 1200 GLN N 50020 2 122 DHN . 1 1 161 161 ARG H H 1 . . 1 1 161 161 ARG N N 15 . 8.437 . . . . . . . 1203 ARG H . 1203 ARG N 50020 2 123 DHN . 1 1 162 162 LEU H H 1 . . 1 1 162 162 LEU N N 15 . -2.653 . . . . . . . 1204 LEU H . 1204 LEU N 50020 2 124 DHN . 1 1 163 163 ALA H H 1 . . 1 1 163 163 ALA N N 15 . -4.389 . . . . . . . 1205 ALA H . 1205 ALA N 50020 2 125 DHN . 1 1 166 166 THR H H 1 . . 1 1 166 166 THR N N 15 . 5.203 . . . . . . . 1208 THR H . 1208 THR N 50020 2 126 DHN . 1 1 167 167 ASP H H 1 . . 1 1 167 167 ASP N N 15 . -0.179 . . . . . . . 1209 ASP H . 1209 ASP N 50020 2 127 DHN . 1 1 169 169 ILE H H 1 . . 1 1 169 169 ILE N N 15 . -2.705 . . . . . . . 1211 ILE H . 1211 ILE N 50020 2 128 DHN . 1 1 170 170 GLN H H 1 . . 1 1 170 170 GLN N N 15 . 6.189 . . . . . . . 1212 GLN H . 1212 GLN N 50020 2 129 DHN . 1 1 174 174 ALA H H 1 . . 1 1 174 174 ALA N N 15 . -8.843 . . . . . . . 1216 ALA H . 1216 ALA N 50020 2 130 DHN . 1 1 178 178 GLY H H 1 . . 1 1 178 178 GLY N N 15 . -3.128 . . . . . . . 1220 GLY H . 1220 GLY N 50020 2 131 DHN . 1 1 180 180 GLY H H 1 . . 1 1 180 180 GLY N N 15 . 11.079 . . . . . . . 1222 GLY H . 1222 GLY N 50020 2 132 DHN . 1 1 181 181 LEU H H 1 . . 1 1 181 181 LEU N N 15 . 17.044 . . . . . . . 1223 LEU H . 1223 LEU N 50020 2 133 DHN . 1 1 182 182 ASP H H 1 . . 1 1 182 182 ASP N N 15 . 19.402 . . . . . . . 1224 ASP H . 1224 ASP N 50020 2 134 DHN . 1 1 183 183 ARG H H 1 . . 1 1 183 183 ARG N N 15 . 13.415 . . . . . . . 1225 ARG H . 1225 ARG N 50020 2 135 DHN . 1 1 184 184 ALA H H 1 . . 1 1 184 184 ALA N N 15 . 15.191 . . . . . . . 1226 ALA H . 1226 ALA N 50020 2 136 DHN . 1 1 185 185 VAL H H 1 . . 1 1 185 185 VAL N N 15 . 19.309 . . . . . . . 1227 VAL H . 1227 VAL N 50020 2 137 DHN . 1 1 186 186 SER H H 1 . . 1 1 186 186 SER N N 15 . 17.414 . . . . . . . 1228 SER H . 1228 SER N 50020 2 138 DHN . 1 1 187 187 ASP H H 1 . . 1 1 187 187 ASP N N 15 . 10.417 . . . . . . . 1229 ASP H . 1229 ASP N 50020 2 139 DHN . 1 1 188 188 LEU H H 1 . . 1 1 188 188 LEU N N 15 . 16.894 . . . . . . . 1230 LEU H . 1230 LEU N 50020 2 140 DHN . 1 1 189 189 ALA H H 1 . . 1 1 189 189 ALA N N 15 . 19.807 . . . . . . . 1231 ALA H . 1231 ALA N 50020 2 141 DHN . 1 1 190 190 VAL H H 1 . . 1 1 190 190 VAL N N 15 . 15.301 . . . . . . . 1232 VAL H . 1232 VAL N 50020 2 142 DHN . 1 1 191 191 ALA H H 1 . . 1 1 191 191 ALA N N 15 . 15.537 . . . . . . . 1233 ALA H . 1233 ALA N 50020 2 143 DHN . 1 1 192 192 LEU H H 1 . . 1 1 192 192 LEU N N 15 . 19.095 . . . . . . . 1234 LEU H . 1234 LEU N 50020 2 144 DHN . 1 1 193 193 CYS H H 1 . . 1 1 193 193 CYS N N 15 . 11.499 . . . . . . . 1235 CYS H . 1235 CYS N 50020 2 145 DHN . 1 1 194 194 GLN H H 1 . . 1 1 194 194 GLN N N 15 . 8.557 . . . . . . . 1236 GLN H . 1236 GLN N 50020 2 146 DHN . 1 1 195 195 ALA H H 1 . . 1 1 195 195 ALA N N 15 . 8.719 . . . . . . . 1237 ALA H . 1237 ALA N 50020 2 147 DHN . 1 1 196 196 ALA H H 1 . . 1 1 196 196 ALA N N 15 . 1.649 . . . . . . . 1238 ALA H . 1238 ALA N 50020 2 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 50020 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name . _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 1.0 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details 'indirect calibration via 4% MeOH ind MeOH-d4' _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 1 '15N-(1H) NOE' . . . 50020 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $software_1 . . 50020 1 2 $software_2 . . 50020 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 9 9 HIS N N 15 . 1 1 9 9 HIS H H 1 0.639 0.023 . . . 1051 HIS N . 1051 HIS H 50020 1 2 . 1 1 10 10 GLY N N 15 . 1 1 10 10 GLY H H 1 0.535 0.009 . . . 1052 GLY N . 1052 GLY H 50020 1 3 . 1 1 12 12 VAL N N 15 . 1 1 12 12 VAL H H 1 0.819 0.018 . . . 1054 VAL N . 1054 VAL H 50020 1 4 . 1 1 13 13 ASP N N 15 . 1 1 13 13 ASP H H 1 0.821 0.015 . . . 1055 ASP N . 1055 ASP H 50020 1 5 . 1 1 16 16 PHE N N 15 . 1 1 16 16 PHE H H 1 0.828 0.013 . . . 1058 PHE N . 1058 PHE H 50020 1 6 . 1 1 17 17 LEU N N 15 . 1 1 17 17 LEU H H 1 0.782 0.009 . . . 1059 LEU N . 1059 LEU H 50020 1 7 . 1 1 19 19 HIS N N 15 . 1 1 19 19 HIS H H 1 0.812 0.023 . . . 1061 HIS N . 1061 HIS H 50020 1 8 . 1 1 20 20 ALA N N 15 . 1 1 20 20 ALA H H 1 0.807 0.011 . . . 1062 ALA N . 1062 ALA H 50020 1 9 . 1 1 21 21 THR N N 15 . 1 1 21 21 THR H H 1 0.809 0.014 . . . 1063 THR N . 1063 THR H 50020 1 10 . 1 1 22 22 ARG N N 15 . 1 1 22 22 ARG H H 1 0.778 0.012 . . . 1064 ARG N . 1064 ARG H 50020 1 11 . 1 1 25 25 ALA N N 15 . 1 1 25 25 ALA H H 1 0.777 0.009 . . . 1067 ALA N . 1067 ALA H 50020 1 12 . 1 1 27 27 ASN N N 15 . 1 1 27 27 ASN H H 1 0.787 0.012 . . . 1069 ASN N . 1069 ASN H 50020 1 13 . 1 1 28 28 ALA N N 15 . 1 1 28 28 ALA H H 1 0.800 0.008 . . . 1070 ALA N . 1070 ALA H 50020 1 14 . 1 1 29 29 GLU N N 15 . 1 1 29 29 GLU H H 1 0.800 0.009 . . . 1071 GLU N . 1071 GLU H 50020 1 15 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.751 0.006 . . . 1072 ALA N . 1072 ALA H 50020 1 16 . 1 1 31 31 VAL N N 15 . 1 1 31 31 VAL H H 1 0.772 0.010 . . . 1073 VAL N . 1073 VAL H 50020 1 17 . 1 1 32 32 ARG N N 15 . 1 1 32 32 ARG H H 1 0.762 0.013 . . . 1074 ARG N . 1074 ARG H 50020 1 18 . 1 1 33 33 ARG N N 15 . 1 1 33 33 ARG H H 1 0.833 0.010 . . . 1075 ARG N . 1075 ARG H 50020 1 19 . 1 1 34 34 VAL N N 15 . 1 1 34 34 VAL H H 1 0.791 0.013 . . . 1076 VAL N . 1076 VAL H 50020 1 20 . 1 1 35 35 LEU N N 15 . 1 1 35 35 LEU H H 1 0.792 0.011 . . . 1077 LEU N . 1077 LEU H 50020 1 21 . 1 1 36 36 GLU N N 15 . 1 1 36 36 GLU H H 1 0.797 0.010 . . . 1078 GLU N . 1078 GLU H 50020 1 22 . 1 1 37 37 ARG N N 15 . 1 1 37 37 ARG H H 1 0.824 0.012 . . . 1079 ARG N . 1079 ARG H 50020 1 23 . 1 1 38 38 LEU N N 15 . 1 1 38 38 LEU H H 1 0.781 0.011 . . . 1080 LEU N . 1080 LEU H 50020 1 24 . 1 1 39 39 VAL N N 15 . 1 1 39 39 VAL H H 1 0.783 0.019 . . . 1081 VAL N . 1081 VAL H 50020 1 25 . 1 1 40 40 SER N N 15 . 1 1 40 40 SER H H 1 0.793 0.010 . . . 1082 SER N . 1082 SER H 50020 1 26 . 1 1 41 41 ALA N N 15 . 1 1 41 41 ALA H H 1 0.757 0.009 . . . 1083 ALA N . 1083 ALA H 50020 1 27 . 1 1 42 42 LEU N N 15 . 1 1 42 42 LEU H H 1 0.778 0.013 . . . 1084 LEU N . 1084 LEU H 50020 1 28 . 1 1 43 43 GLY N N 15 . 1 1 43 43 GLY H H 1 0.808 0.010 . . . 1085 GLY N . 1085 GLY H 50020 1 29 . 1 1 45 45 LEU N N 15 . 1 1 45 45 LEU H H 1 0.740 0.009 . . . 1087 LEU N . 1087 LEU H 50020 1 30 . 1 1 46 46 GLY N N 15 . 1 1 46 46 GLY H H 1 0.806 0.011 . . . 1088 GLY N . 1088 GLY H 50020 1 31 . 1 1 48 48 GLN N N 15 . 1 1 48 48 GLN H H 1 0.736 0.070 . . . 1090 GLN N . 1090 GLN H 50020 1 32 . 1 1 49 49 ALA N N 15 . 1 1 49 49 ALA H H 1 0.812 0.010 . . . 1091 ALA N . 1091 ALA H 50020 1 33 . 1 1 50 50 ALA N N 15 . 1 1 50 50 ALA H H 1 0.812 0.012 . . . 1092 ALA N . 1092 ALA H 50020 1 34 . 1 1 51 51 GLN N N 15 . 1 1 51 51 GLN H H 1 0.824 0.012 . . . 1093 GLN N . 1093 GLN H 50020 1 35 . 1 1 53 53 GLY N N 15 . 1 1 53 53 GLY H H 1 0.836 0.019 . . . 1095 GLY N . 1095 GLY H 50020 1 36 . 1 1 54 54 LEU N N 15 . 1 1 54 54 LEU H H 1 0.799 0.009 . . . 1096 LEU N . 1096 LEU H 50020 1 37 . 1 1 55 55 LEU N N 15 . 1 1 55 55 LEU H H 1 0.814 0.013 . . . 1097 LEU N . 1097 LEU H 50020 1 38 . 1 1 57 57 TYR N N 15 . 1 1 57 57 TYR H H 1 0.828 0.013 . . . 1099 TYR N . 1099 TYR H 50020 1 39 . 1 1 60 60 ARG N N 15 . 1 1 60 60 ARG H H 1 0.784 0.010 . . . 1102 ARG N . 1102 ARG H 50020 1 40 . 1 1 62 62 SER N N 15 . 1 1 62 62 SER H H 1 0.760 0.012 . . . 1104 SER N . 1104 SER H 50020 1 41 . 1 1 64 64 LEU N N 15 . 1 1 64 64 LEU H H 1 0.766 0.017 . . . 1106 LEU N . 1106 LEU H 50020 1 42 . 1 1 65 65 PHE N N 15 . 1 1 65 65 PHE H H 1 0.790 0.009 . . . 1107 PHE N . 1107 PHE H 50020 1 43 . 1 1 67 67 LEU N N 15 . 1 1 67 67 LEU H H 1 0.788 0.019 . . . 1109 LEU N . 1109 LEU H 50020 1 44 . 1 1 68 68 ASN N N 15 . 1 1 68 68 ASN H H 1 0.846 0.011 . . . 1110 ASN N . 1110 ASN H 50020 1 45 . 1 1 70 70 SER N N 15 . 1 1 70 70 SER H H 1 0.849 0.009 . . . 1112 SER N . 1112 SER H 50020 1 46 . 1 1 72 72 ASP N N 15 . 1 1 72 72 ASP H H 1 0.777 0.010 . . . 1114 ASP N . 1114 ASP H 50020 1 47 . 1 1 73 73 LEU N N 15 . 1 1 73 73 LEU H H 1 0.814 0.014 . . . 1115 LEU N . 1115 LEU H 50020 1 48 . 1 1 74 74 GLY N N 15 . 1 1 74 74 GLY H H 1 0.799 0.010 . . . 1116 GLY N . 1116 GLY H 50020 1 49 . 1 1 75 75 ILE N N 15 . 1 1 75 75 ILE H H 1 0.783 0.010 . . . 1117 ILE N . 1117 ILE H 50020 1 50 . 1 1 76 76 ILE N N 15 . 1 1 76 76 ILE H H 1 0.735 0.011 . . . 1118 ILE N . 1118 ILE H 50020 1 51 . 1 1 77 77 LEU N N 15 . 1 1 77 77 LEU H H 1 0.796 0.013 . . . 1119 LEU N . 1119 LEU H 50020 1 52 . 1 1 79 79 LYS N N 15 . 1 1 79 79 LYS H H 1 0.770 0.010 . . . 1121 LYS N . 1121 LYS H 50020 1 53 . 1 1 80 80 ILE N N 15 . 1 1 80 80 ILE H H 1 0.787 0.012 . . . 1122 ILE N . 1122 ILE H 50020 1 54 . 1 1 81 81 ARG N N 15 . 1 1 81 81 ARG H H 1 0.779 0.011 . . . 1123 ARG N . 1123 ARG H 50020 1 55 . 1 1 82 82 ASP N N 15 . 1 1 82 82 ASP H H 1 0.753 0.008 . . . 1124 ASP N . 1124 ASP H 50020 1 56 . 1 1 83 83 ILE N N 15 . 1 1 83 83 ILE H H 1 0.741 0.009 . . . 1125 ILE N . 1125 ILE H 50020 1 57 . 1 1 85 85 TYR N N 15 . 1 1 85 85 TYR H H 1 0.802 0.014 . . . 1127 TYR N . 1127 TYR H 50020 1 58 . 1 1 86 86 VAL N N 15 . 1 1 86 86 VAL H H 1 0.684 0.013 . . . 1128 VAL N . 1128 VAL H 50020 1 59 . 1 1 87 87 ASP N N 15 . 1 1 87 87 ASP H H 1 0.771 0.014 . . . 1129 ASP N . 1129 ASP H 50020 1 60 . 1 1 89 89 SER N N 15 . 1 1 89 89 SER H H 1 0.748 0.006 . . . 1131 SER N . 1131 SER H 50020 1 61 . 1 1 90 90 GLY N N 15 . 1 1 90 90 GLY H H 1 0.677 0.011 . . . 1132 GLY N . 1132 GLY H 50020 1 62 . 1 1 91 91 ASN N N 15 . 1 1 91 91 ASN H H 1 0.160 0.024 . . . 1133 ASN N . 1133 ASN H 50020 1 63 . 1 1 92 92 ASN N N 15 . 1 1 92 92 ASN H H 1 0.750 0.009 . . . 1134 ASN N . 1134 ASN H 50020 1 64 . 1 1 93 93 LEU N N 15 . 1 1 93 93 LEU H H 1 0.793 0.013 . . . 1135 LEU N . 1135 LEU H 50020 1 65 . 1 1 94 94 GLY N N 15 . 1 1 94 94 GLY H H 1 0.798 0.013 . . . 1136 GLY N . 1136 GLY H 50020 1 66 . 1 1 95 95 THR N N 15 . 1 1 95 95 THR H H 1 0.729 0.012 . . . 1137 THR N . 1137 THR H 50020 1 67 . 1 1 96 96 ALA N N 15 . 1 1 96 96 ALA H H 1 0.819 0.009 . . . 1138 ALA N . 1138 ALA H 50020 1 68 . 1 1 99 99 THR N N 15 . 1 1 99 99 THR H H 1 0.813 0.013 . . . 1141 THR N . 1141 THR H 50020 1 69 . 1 1 100 100 ALA N N 15 . 1 1 100 100 ALA H H 1 0.818 0.009 . . . 1142 ALA N . 1142 ALA H 50020 1 70 . 1 1 101 101 HIS N N 15 . 1 1 101 101 HIS H H 1 0.795 0.013 . . . 1143 HIS N . 1143 HIS H 50020 1 71 . 1 1 102 102 ARG N N 15 . 1 1 102 102 ARG H H 1 0.807 0.012 . . . 1144 ARG N . 1144 ARG H 50020 1 72 . 1 1 103 103 TYR N N 15 . 1 1 103 103 TYR H H 1 0.811 0.012 . . . 1145 TYR N . 1145 TYR H 50020 1 73 . 1 1 104 104 LEU N N 15 . 1 1 104 104 LEU H H 1 0.727 0.014 . . . 1146 LEU N . 1146 LEU H 50020 1 74 . 1 1 105 105 LEU N N 15 . 1 1 105 105 LEU H H 1 0.744 0.016 . . . 1147 LEU N . 1147 LEU H 50020 1 75 . 1 1 106 106 ALA N N 15 . 1 1 106 106 ALA H H 1 0.830 0.010 . . . 1148 ALA N . 1148 ALA H 50020 1 76 . 1 1 107 107 SER N N 15 . 1 1 107 107 SER H H 1 0.789 0.028 . . . 1149 SER N . 1149 SER H 50020 1 77 . 1 1 108 108 ASN N N 15 . 1 1 108 108 ASN H H 1 0.777 0.017 . . . 1150 ASN N . 1150 ASN H 50020 1 78 . 1 1 109 109 ALA N N 15 . 1 1 109 109 ALA H H 1 0.820 0.007 . . . 1151 ALA N . 1151 ALA H 50020 1 79 . 1 1 111 111 GLY N N 15 . 1 1 111 111 GLY H H 1 0.840 0.012 . . . 1153 GLY N . 1153 GLY H 50020 1 80 . 1 1 112 112 ARG N N 15 . 1 1 112 112 ARG H H 1 0.831 0.008 . . . 1154 ARG N . 1154 ARG H 50020 1 81 . 1 1 113 113 ARG N N 15 . 1 1 113 113 ARG H H 1 0.822 0.023 . . . 1155 ARG N . 1155 ARG H 50020 1 82 . 1 1 114 114 GLN N N 15 . 1 1 114 114 GLN H H 1 0.713 0.008 . . . 1156 GLN N . 1156 GLN H 50020 1 83 . 1 1 115 115 GLN N N 15 . 1 1 115 115 GLN H H 1 0.745 0.015 . . . 1157 GLN N . 1157 GLN H 50020 1 84 . 1 1 116 116 VAL N N 15 . 1 1 116 116 VAL H H 1 0.771 0.008 . . . 1158 VAL N . 1158 VAL H 50020 1 85 . 1 1 118 118 GLY N N 15 . 1 1 118 118 GLY H H 1 0.803 0.012 . . . 1160 GLY N . 1160 GLY H 50020 1 86 . 1 1 119 119 VAL N N 15 . 1 1 119 119 VAL H H 1 0.807 0.013 . . . 1161 VAL N . 1161 VAL H 50020 1 87 . 1 1 120 120 MET N N 15 . 1 1 120 120 MET H H 1 0.813 0.012 . . . 1162 MET N . 1162 MET H 50020 1 88 . 1 1 121 121 VAL N N 15 . 1 1 121 121 VAL H H 1 0.800 0.010 . . . 1163 VAL N . 1163 VAL H 50020 1 89 . 1 1 122 122 LEU N N 15 . 1 1 122 122 LEU H H 1 0.838 0.019 . . . 1164 LEU N . 1164 LEU H 50020 1 90 . 1 1 123 123 LEU N N 15 . 1 1 123 123 LEU H H 1 0.860 0.015 . . . 1165 LEU N . 1165 LEU H 50020 1 91 . 1 1 124 124 VAL N N 15 . 1 1 124 124 VAL H H 1 0.456 0.013 . . . 1166 VAL N . 1166 VAL H 50020 1 92 . 1 1 125 125 ASP N N 15 . 1 1 125 125 ASP H H 1 0.653 0.015 . . . 1167 ASP N . 1167 ASP H 50020 1 93 . 1 1 126 126 GLU N N 15 . 1 1 126 126 GLU H H 1 0.843 0.011 . . . 1168 GLU N . 1168 GLU H 50020 1 94 . 1 1 128 128 LEU N N 15 . 1 1 128 128 LEU H H 1 0.791 0.030 . . . 1170 LEU N . 1170 LEU H 50020 1 95 . 1 1 132 132 ILE N N 15 . 1 1 132 132 ILE H H 1 0.613 0.021 . . . 1174 ILE N . 1174 ILE H 50020 1 96 . 1 1 133 133 LEU N N 15 . 1 1 133 133 LEU H H 1 0.708 0.011 . . . 1175 LEU N . 1175 LEU H 50020 1 97 . 1 1 134 134 SER N N 15 . 1 1 134 134 SER H H 1 0.775 0.013 . . . 1176 SER N . 1176 SER H 50020 1 98 . 1 1 136 136 ILE N N 15 . 1 1 136 136 ILE H H 1 0.845 0.017 . . . 1178 ILE N . 1178 ILE H 50020 1 99 . 1 1 137 137 ARG N N 15 . 1 1 137 137 ARG H H 1 0.783 0.013 . . . 1179 ARG N . 1179 ARG H 50020 1 100 . 1 1 141 141 THR N N 15 . 1 1 141 141 THR H H 1 0.789 0.012 . . . 1183 THR N . 1183 THR H 50020 1 101 . 1 1 142 142 SER N N 15 . 1 1 142 142 SER H H 1 0.806 0.008 . . . 1184 SER N . 1184 SER H 50020 1 102 . 1 1 143 143 GLY N N 15 . 1 1 143 143 GLY H H 1 0.803 0.009 . . . 1185 GLY N . 1185 GLY H 50020 1 103 . 1 1 144 144 LEU N N 15 . 1 1 144 144 LEU H H 1 0.803 0.012 . . . 1186 LEU N . 1186 LEU H 50020 1 104 . 1 1 145 145 LYS N N 15 . 1 1 145 145 LYS H H 1 0.749 0.009 . . . 1187 LYS N . 1187 LYS H 50020 1 105 . 1 1 146 146 VAL N N 15 . 1 1 146 146 VAL H H 1 0.768 0.020 . . . 1188 VAL N . 1188 VAL H 50020 1 106 . 1 1 147 147 MET N N 15 . 1 1 147 147 MET H H 1 0.806 0.013 . . . 1189 MET N . 1189 MET H 50020 1 107 . 1 1 148 148 ALA N N 15 . 1 1 148 148 ALA H H 1 0.761 0.012 . . . 1190 ALA N . 1190 ALA H 50020 1 108 . 1 1 149 149 LEU N N 15 . 1 1 149 149 LEU H H 1 0.793 0.014 . . . 1191 LEU N . 1191 LEU H 50020 1 109 . 1 1 150 150 SER N N 15 . 1 1 150 150 SER H H 1 0.827 0.021 . . . 1192 SER N . 1192 SER H 50020 1 110 . 1 1 151 151 LEU N N 15 . 1 1 151 151 LEU H H 1 0.766 0.015 . . . 1193 LEU N . 1193 LEU H 50020 1 111 . 1 1 152 152 VAL N N 15 . 1 1 152 152 VAL H H 1 0.692 0.012 . . . 1194 VAL N . 1194 VAL H 50020 1 112 . 1 1 153 153 GLY N N 15 . 1 1 153 153 GLY H H 1 0.786 0.022 . . . 1195 GLY N . 1195 GLY H 50020 1 113 . 1 1 154 154 ALA N N 15 . 1 1 154 154 ALA H H 1 0.784 0.010 . . . 1196 ALA N . 1196 ALA H 50020 1 114 . 1 1 157 157 GLU N N 15 . 1 1 157 157 GLU H H 1 0.702 0.010 . . . 1199 GLU N . 1199 GLU H 50020 1 115 . 1 1 158 158 GLN N N 15 . 1 1 158 158 GLN H H 1 0.717 0.011 . . . 1200 GLN N . 1200 GLN H 50020 1 116 . 1 1 163 163 ALA N N 15 . 1 1 163 163 ALA H H 1 0.551 0.006 . . . 1205 ALA N . 1205 ALA H 50020 1 117 . 1 1 166 166 THR N N 15 . 1 1 166 166 THR H H 1 0.542 0.017 . . . 1208 THR N . 1208 THR H 50020 1 118 . 1 1 167 167 ASP N N 15 . 1 1 167 167 ASP H H 1 0.553 0.010 . . . 1209 ASP N . 1209 ASP H 50020 1 119 . 1 1 169 169 ILE N N 15 . 1 1 169 169 ILE H H 1 0.583 0.011 . . . 1211 ILE N . 1211 ILE H 50020 1 120 . 1 1 170 170 GLN N N 15 . 1 1 170 170 GLN H H 1 0.673 0.020 . . . 1212 GLN N . 1212 GLN H 50020 1 121 . 1 1 171 171 ASN N N 15 . 1 1 171 171 ASN H H 1 0.730 0.011 . . . 1213 ASN N . 1213 ASN H 50020 1 122 . 1 1 172 172 PHE N N 15 . 1 1 172 172 PHE H H 1 0.759 0.017 . . . 1214 PHE N . 1214 PHE H 50020 1 123 . 1 1 174 174 ALA N N 15 . 1 1 174 174 ALA H H 1 0.786 0.016 . . . 1216 ALA N . 1216 ALA H 50020 1 124 . 1 1 177 177 ASN N N 15 . 1 1 177 177 ASN H H 1 0.767 0.081 . . . 1219 ASN N . 1219 ASN H 50020 1 125 . 1 1 178 178 GLY N N 15 . 1 1 178 178 GLY H H 1 0.763 0.009 . . . 1220 GLY N . 1220 GLY H 50020 1 126 . 1 1 180 180 GLY N N 15 . 1 1 180 180 GLY H H 1 0.784 0.013 . . . 1222 GLY N . 1222 GLY H 50020 1 127 . 1 1 181 181 LEU N N 15 . 1 1 181 181 LEU H H 1 0.782 0.014 . . . 1223 LEU N . 1223 LEU H 50020 1 128 . 1 1 182 182 ASP N N 15 . 1 1 182 182 ASP H H 1 0.783 0.009 . . . 1224 ASP N . 1224 ASP H 50020 1 129 . 1 1 183 183 ARG N N 15 . 1 1 183 183 ARG H H 1 0.802 0.008 . . . 1225 ARG N . 1225 ARG H 50020 1 130 . 1 1 185 185 VAL N N 15 . 1 1 185 185 VAL H H 1 1.530 0.023 . . . 1227 VAL N . 1227 VAL H 50020 1 131 . 1 1 186 186 SER N N 15 . 1 1 186 186 SER H H 1 0.754 0.009 . . . 1228 SER N . 1228 SER H 50020 1 132 . 1 1 187 187 ASP N N 15 . 1 1 187 187 ASP H H 1 0.787 0.011 . . . 1229 ASP N . 1229 ASP H 50020 1 133 . 1 1 188 188 LEU N N 15 . 1 1 188 188 LEU H H 1 0.835 0.014 . . . 1230 LEU N . 1230 LEU H 50020 1 134 . 1 1 189 189 ALA N N 15 . 1 1 189 189 ALA H H 1 0.806 0.010 . . . 1231 ALA N . 1231 ALA H 50020 1 135 . 1 1 190 190 VAL N N 15 . 1 1 190 190 VAL H H 1 0.800 0.012 . . . 1232 VAL N . 1232 VAL H 50020 1 136 . 1 1 191 191 ALA N N 15 . 1 1 191 191 ALA H H 1 0.736 0.009 . . . 1233 ALA N . 1233 ALA H 50020 1 137 . 1 1 192 192 LEU N N 15 . 1 1 192 192 LEU H H 1 0.767 0.015 . . . 1234 LEU N . 1234 LEU H 50020 1 138 . 1 1 193 193 CYS N N 15 . 1 1 193 193 CYS H H 1 0.756 0.010 . . . 1235 CYS N . 1235 CYS H 50020 1 139 . 1 1 194 194 GLN N N 15 . 1 1 194 194 GLN H H 1 0.768 0.012 . . . 1236 GLN N . 1236 GLN H 50020 1 140 . 1 1 195 195 ALA N N 15 . 1 1 195 195 ALA H H 1 0.647 0.008 . . . 1237 ALA N . 1237 ALA H 50020 1 141 . 1 1 196 196 ALA N N 15 . 1 1 196 196 ALA H H 1 0.440 0.008 . . . 1238 ALA N . 1238 ALA H 50020 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 50020 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name . _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 500 _Heteronucl_T1_list.T1_coherence_type Iz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details 'indirect calibration via 4% MeOH ind MeOH-d4' _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 2 hsqct1etf3gpsi3d . . . 50020 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $software_1 . . 50020 1 2 $software_2 . . 50020 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 9 9 HIS N N 15 0.63045 0.01030 . . 1051 HIS N 50020 1 2 . 1 1 10 10 GLY N N 15 0.62167 0.00987 . . 1052 GLY N 50020 1 3 . 1 1 12 12 VAL N N 15 0.73774 0.01404 . . 1054 VAL N 50020 1 4 . 1 1 13 13 ASP N N 15 0.70443 0.02191 . . 1055 ASP N 50020 1 5 . 1 1 16 16 PHE N N 15 0.67779 0.02913 . . 1058 PHE N 50020 1 6 . 1 1 17 17 LEU N N 15 0.71411 0.01234 . . 1059 LEU N 50020 1 7 . 1 1 19 19 HIS N N 15 0.67387 0.02299 . . 1061 HIS N 50020 1 8 . 1 1 20 20 ALA N N 15 0.69582 0.01843 . . 1062 ALA N 50020 1 9 . 1 1 21 21 THR N N 15 0.68483 0.01826 . . 1063 THR N 50020 1 10 . 1 1 22 22 ARG N N 15 0.67564 0.01629 . . 1064 ARG N 50020 1 11 . 1 1 25 25 ALA N N 15 0.70384 0.01726 . . 1067 ALA N 50020 1 12 . 1 1 27 27 ASN N N 15 0.67718 0.01930 . . 1069 ASN N 50020 1 13 . 1 1 28 28 ALA N N 15 0.68823 0.01463 . . 1070 ALA N 50020 1 14 . 1 1 29 29 GLU N N 15 0.67199 0.01325 . . 1071 GLU N 50020 1 15 . 1 1 30 30 ALA N N 15 0.72369 0.01557 . . 1072 ALA N 50020 1 16 . 1 1 31 31 VAL N N 15 0.69149 0.01377 . . 1073 VAL N 50020 1 17 . 1 1 32 32 ARG N N 15 0.69043 0.01361 . . 1074 ARG N 50020 1 18 . 1 1 33 33 ARG N N 15 0.71756 0.02181 . . 1075 ARG N 50020 1 19 . 1 1 34 34 VAL N N 15 0.73251 0.01500 . . 1076 VAL N 50020 1 20 . 1 1 35 35 LEU N N 15 0.69288 0.00493 . . 1077 LEU N 50020 1 21 . 1 1 36 36 GLU N N 15 0.68234 0.01987 . . 1078 GLU N 50020 1 22 . 1 1 37 37 ARG N N 15 0.71953 0.01725 . . 1079 ARG N 50020 1 23 . 1 1 38 38 LEU N N 15 0.72724 0.01220 . . 1080 LEU N 50020 1 24 . 1 1 39 39 VAL N N 15 0.73263 0.01653 . . 1081 VAL N 50020 1 25 . 1 1 40 40 SER N N 15 0.71289 0.01344 . . 1082 SER N 50020 1 26 . 1 1 41 41 ALA N N 15 0.72533 0.01202 . . 1083 ALA N 50020 1 27 . 1 1 42 42 LEU N N 15 0.74147 0.01462 . . 1084 LEU N 50020 1 28 . 1 1 43 43 GLY N N 15 0.71840 0.01060 . . 1085 GLY N 50020 1 29 . 1 1 45 45 LEU N N 15 0.74383 0.01359 . . 1087 LEU N 50020 1 30 . 1 1 46 46 GLY N N 15 0.71355 0.01749 . . 1088 GLY N 50020 1 31 . 1 1 49 49 ALA N N 15 0.73084 0.01873 . . 1091 ALA N 50020 1 32 . 1 1 50 50 ALA N N 15 0.68406 0.01369 . . 1092 ALA N 50020 1 33 . 1 1 51 51 GLN N N 15 0.69956 0.01883 . . 1093 GLN N 50020 1 34 . 1 1 53 53 GLY N N 15 0.69084 0.01063 . . 1095 GLY N 50020 1 35 . 1 1 54 54 LEU N N 15 0.69047 0.01462 . . 1096 LEU N 50020 1 36 . 1 1 55 55 LEU N N 15 0.69664 0.01666 . . 1097 LEU N 50020 1 37 . 1 1 57 57 TYR N N 15 0.65257 0.01481 . . 1099 TYR N 50020 1 38 . 1 1 60 60 ARG N N 15 0.64262 0.02203 . . 1102 ARG N 50020 1 39 . 1 1 62 62 SER N N 15 0.71256 0.01004 . . 1104 SER N 50020 1 40 . 1 1 64 64 LEU N N 15 0.73406 0.02149 . . 1106 LEU N 50020 1 41 . 1 1 65 65 PHE N N 15 0.72385 0.01537 . . 1107 PHE N 50020 1 42 . 1 1 67 67 LEU N N 15 0.69491 0.02407 . . 1109 LEU N 50020 1 43 . 1 1 68 68 ASN N N 15 0.68529 0.01537 . . 1110 ASN N 50020 1 44 . 1 1 70 70 SER N N 15 0.64847 0.01320 . . 1112 SER N 50020 1 45 . 1 1 72 72 ASP N N 15 0.70082 0.01817 . . 1114 ASP N 50020 1 46 . 1 1 73 73 LEU N N 15 0.71111 0.01740 . . 1115 LEU N 50020 1 47 . 1 1 74 74 GLY N N 15 0.70551 0.01087 . . 1116 GLY N 50020 1 48 . 1 1 75 75 ILE N N 15 0.69932 0.01794 . . 1117 ILE N 50020 1 49 . 1 1 76 76 ILE N N 15 0.68782 0.00772 . . 1118 ILE N 50020 1 50 . 1 1 77 77 LEU N N 15 0.70714 0.00993 . . 1119 LEU N 50020 1 51 . 1 1 79 79 LYS N N 15 0.74380 0.02870 . . 1121 LYS N 50020 1 52 . 1 1 80 80 ILE N N 15 0.70622 0.01853 . . 1122 ILE N 50020 1 53 . 1 1 81 81 ARG N N 15 0.70933 0.01662 . . 1123 ARG N 50020 1 54 . 1 1 82 82 ASP N N 15 0.73521 0.01382 . . 1124 ASP N 50020 1 55 . 1 1 83 83 ILE N N 15 0.75778 0.01100 . . 1125 ILE N 50020 1 56 . 1 1 85 85 TYR N N 15 0.74117 0.02484 . . 1127 TYR N 50020 1 57 . 1 1 86 86 VAL N N 15 0.76626 0.01288 . . 1128 VAL N 50020 1 58 . 1 1 87 87 ASP N N 15 0.70116 0.02511 . . 1129 ASP N 50020 1 59 . 1 1 89 89 SER N N 15 0.69717 0.02048 . . 1131 SER N 50020 1 60 . 1 1 90 90 GLY N N 15 0.72207 0.02021 . . 1132 GLY N 50020 1 61 . 1 1 91 91 ASN N N 15 0.66498 0.01667 . . 1133 ASN N 50020 1 62 . 1 1 92 92 ASN N N 15 0.68442 0.03058 . . 1134 ASN N 50020 1 63 . 1 1 93 93 LEU N N 15 0.70060 0.02293 . . 1135 LEU N 50020 1 64 . 1 1 94 94 GLY N N 15 0.63109 0.01678 . . 1136 GLY N 50020 1 65 . 1 1 95 95 THR N N 15 0.62115 0.01597 . . 1137 THR N 50020 1 66 . 1 1 96 96 ALA N N 15 0.68044 0.01537 . . 1138 ALA N 50020 1 67 . 1 1 99 99 THR N N 15 0.66633 0.01252 . . 1141 THR N 50020 1 68 . 1 1 100 100 ALA N N 15 0.68437 0.01591 . . 1142 ALA N 50020 1 69 . 1 1 101 101 HIS N N 15 0.70154 0.00801 . . 1143 HIS N 50020 1 70 . 1 1 102 102 ARG N N 15 0.72458 0.01262 . . 1144 ARG N 50020 1 71 . 1 1 103 103 TYR N N 15 0.71009 0.01617 . . 1145 TYR N 50020 1 72 . 1 1 104 104 LEU N N 15 0.68691 0.02876 . . 1146 LEU N 50020 1 73 . 1 1 105 105 LEU N N 15 0.67830 0.02371 . . 1147 LEU N 50020 1 74 . 1 1 106 106 ALA N N 15 0.76266 0.01012 . . 1148 ALA N 50020 1 75 . 1 1 107 107 SER N N 15 0.70023 0.02350 . . 1149 SER N 50020 1 76 . 1 1 108 108 ASN N N 15 0.65464 0.01786 . . 1150 ASN N 50020 1 77 . 1 1 109 109 ALA N N 15 0.69728 0.00793 . . 1151 ALA N 50020 1 78 . 1 1 111 111 GLY N N 15 0.69535 0.01340 . . 1153 GLY N 50020 1 79 . 1 1 112 112 ARG N N 15 0.68605 0.00947 . . 1154 ARG N 50020 1 80 . 1 1 113 113 ARG N N 15 0.68973 0.03061 . . 1155 ARG N 50020 1 81 . 1 1 114 114 GLN N N 15 0.68879 0.00870 . . 1156 GLN N 50020 1 82 . 1 1 115 115 GLN N N 15 0.72795 0.02348 . . 1157 GLN N 50020 1 83 . 1 1 116 116 VAL N N 15 0.76311 0.00825 . . 1158 VAL N 50020 1 84 . 1 1 118 118 GLY N N 15 0.73840 0.00717 . . 1160 GLY N 50020 1 85 . 1 1 119 119 VAL N N 15 0.71303 0.01268 . . 1161 VAL N 50020 1 86 . 1 1 120 120 MET N N 15 0.70833 0.01216 . . 1162 MET N 50020 1 87 . 1 1 121 121 VAL N N 15 0.70085 0.01439 . . 1163 VAL N 50020 1 88 . 1 1 122 122 LEU N N 15 0.71339 0.01092 . . 1164 LEU N 50020 1 89 . 1 1 123 123 LEU N N 15 0.71900 0.00839 . . 1165 LEU N 50020 1 90 . 1 1 124 124 VAL N N 15 0.71123 0.01435 . . 1166 VAL N 50020 1 91 . 1 1 125 125 ASP N N 15 0.67191 0.02114 . . 1167 ASP N 50020 1 92 . 1 1 126 126 GLU N N 15 0.69940 0.01479 . . 1168 GLU N 50020 1 93 . 1 1 128 128 LEU N N 15 0.72078 0.02233 . . 1170 LEU N 50020 1 94 . 1 1 132 132 ILE N N 15 0.67863 0.02362 . . 1174 ILE N 50020 1 95 . 1 1 133 133 LEU N N 15 0.67831 0.02653 . . 1175 LEU N 50020 1 96 . 1 1 134 134 SER N N 15 0.70144 0.01657 . . 1176 SER N 50020 1 97 . 1 1 136 136 ILE N N 15 0.71134 0.01868 . . 1178 ILE N 50020 1 98 . 1 1 137 137 ARG N N 15 0.69875 0.01133 . . 1179 ARG N 50020 1 99 . 1 1 141 141 THR N N 15 0.70106 0.01459 . . 1183 THR N 50020 1 100 . 1 1 142 142 SER N N 15 0.70971 0.02194 . . 1184 SER N 50020 1 101 . 1 1 143 143 GLY N N 15 0.70645 0.01962 . . 1185 GLY N 50020 1 102 . 1 1 144 144 LEU N N 15 0.75125 0.01696 . . 1186 LEU N 50020 1 103 . 1 1 145 145 LYS N N 15 0.69983 0.01558 . . 1187 LYS N 50020 1 104 . 1 1 146 146 VAL N N 15 0.74896 0.01194 . . 1188 VAL N 50020 1 105 . 1 1 147 147 MET N N 15 0.73463 0.01476 . . 1189 MET N 50020 1 106 . 1 1 148 148 ALA N N 15 0.72148 0.01337 . . 1190 ALA N 50020 1 107 . 1 1 149 149 LEU N N 15 0.71611 0.02079 . . 1191 LEU N 50020 1 108 . 1 1 150 150 SER N N 15 0.67017 0.02413 . . 1192 SER N 50020 1 109 . 1 1 151 151 LEU N N 15 0.69656 0.01526 . . 1193 LEU N 50020 1 110 . 1 1 152 152 VAL N N 15 0.68947 0.01681 . . 1194 VAL N 50020 1 111 . 1 1 153 153 GLY N N 15 0.68658 0.02006 . . 1195 GLY N 50020 1 112 . 1 1 154 154 ALA N N 15 0.69238 0.01025 . . 1196 ALA N 50020 1 113 . 1 1 157 157 GLU N N 15 0.66694 0.01602 . . 1199 GLU N 50020 1 114 . 1 1 158 158 GLN N N 15 0.66816 0.01507 . . 1200 GLN N 50020 1 115 . 1 1 163 163 ALA N N 15 0.62209 0.01237 . . 1205 ALA N 50020 1 116 . 1 1 166 166 THR N N 15 0.73011 0.03093 . . 1208 THR N 50020 1 117 . 1 1 167 167 ASP N N 15 0.64312 0.01626 . . 1209 ASP N 50020 1 118 . 1 1 169 169 ILE N N 15 0.69711 0.01342 . . 1211 ILE N 50020 1 119 . 1 1 170 170 GLN N N 15 0.69499 0.01721 . . 1212 GLN N 50020 1 120 . 1 1 171 171 ASN N N 15 0.69556 0.01746 . . 1213 ASN N 50020 1 121 . 1 1 172 172 PHE N N 15 0.70472 0.03528 . . 1214 PHE N 50020 1 122 . 1 1 174 174 ALA N N 15 0.69540 0.02365 . . 1216 ALA N 50020 1 123 . 1 1 177 177 ASN N N 15 0.82995 0.07890 . . 1219 ASN N 50020 1 124 . 1 1 178 178 GLY N N 15 0.72533 0.01576 . . 1220 GLY N 50020 1 125 . 1 1 180 180 GLY N N 15 0.70911 0.01629 . . 1222 GLY N 50020 1 126 . 1 1 181 181 LEU N N 15 0.70574 0.00913 . . 1223 LEU N 50020 1 127 . 1 1 182 182 ASP N N 15 0.67458 0.01740 . . 1224 ASP N 50020 1 128 . 1 1 183 183 ARG N N 15 0.70165 0.01275 . . 1225 ARG N 50020 1 129 . 1 1 185 185 VAL N N 15 0.69983 0.01632 . . 1227 VAL N 50020 1 130 . 1 1 186 186 SER N N 15 0.70674 0.00922 . . 1228 SER N 50020 1 131 . 1 1 187 187 ASP N N 15 0.70038 0.00956 . . 1229 ASP N 50020 1 132 . 1 1 188 188 LEU N N 15 0.70549 0.01983 . . 1230 LEU N 50020 1 133 . 1 1 189 189 ALA N N 15 0.67604 0.01331 . . 1231 ALA N 50020 1 134 . 1 1 190 190 VAL N N 15 0.71082 0.01625 . . 1232 VAL N 50020 1 135 . 1 1 191 191 ALA N N 15 0.68742 0.01666 . . 1233 ALA N 50020 1 136 . 1 1 192 192 LEU N N 15 0.70909 0.01213 . . 1234 LEU N 50020 1 137 . 1 1 193 193 CYS N N 15 0.70615 0.01928 . . 1235 CYS N 50020 1 138 . 1 1 194 194 GLN N N 15 0.66620 0.01259 . . 1236 GLN N 50020 1 139 . 1 1 195 195 ALA N N 15 0.62441 0.02000 . . 1237 ALA N 50020 1 140 . 1 1 196 196 ALA N N 15 0.68162 0.01459 . . 1238 ALA N 50020 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 50020 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name . _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type (S+)+(S-) _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details 'indirect calibration via 4% MeOH ind MeOH-d4' _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 2 hsqct1etf3gpsi3d . . . 50020 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 50020 1 2 $software_2 . . 50020 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 9 9 HIS N N 15 64.8733 2.9124 . . . . 1051 HIS N 50020 1 2 . 1 1 10 10 GLY N N 15 96.5815 2.3599 . . . . 1052 GLY N 50020 1 3 . 1 1 12 12 VAL N N 15 60.9600 4.2856 . . . . 1054 VAL N 50020 1 4 . 1 1 13 13 ASP N N 15 57.8885 1.2816 . . . . 1055 ASP N 50020 1 5 . 1 1 16 16 PHE N N 15 64.0889 1.5500 . . . . 1058 PHE N 50020 1 6 . 1 1 17 17 LEU N N 15 64.8167 1.6327 . . . . 1059 LEU N 50020 1 7 . 1 1 19 19 HIS N N 15 64.9130 2.0313 . . . . 1061 HIS N 50020 1 8 . 1 1 20 20 ALA N N 15 54.7246 1.7793 . . . . 1062 ALA N 50020 1 9 . 1 1 21 21 THR N N 15 58.1295 0.7574 . . . . 1063 THR N 50020 1 10 . 1 1 22 22 ARG N N 15 57.1373 1.1065 . . . . 1064 ARG N 50020 1 11 . 1 1 25 25 ALA N N 15 62.5135 2.7013 . . . . 1067 ALA N 50020 1 12 . 1 1 27 27 ASN N N 15 61.2297 1.6163 . . . . 1069 ASN N 50020 1 13 . 1 1 28 28 ALA N N 15 58.8380 1.8124 . . . . 1070 ALA N 50020 1 14 . 1 1 29 29 GLU N N 15 57.7809 2.1145 . . . . 1071 GLU N 50020 1 15 . 1 1 30 30 ALA N N 15 69.7941 2.2171 . . . . 1072 ALA N 50020 1 16 . 1 1 31 31 VAL N N 15 56.2828 1.7053 . . . . 1073 VAL N 50020 1 17 . 1 1 32 32 ARG N N 15 60.4661 2.3317 . . . . 1074 ARG N 50020 1 18 . 1 1 33 33 ARG N N 15 57.5743 1.0669 . . . . 1075 ARG N 50020 1 19 . 1 1 34 34 VAL N N 15 59.0307 1.1639 . . . . 1076 VAL N 50020 1 20 . 1 1 35 35 LEU N N 15 64.0161 1.0753 . . . . 1077 LEU N 50020 1 21 . 1 1 36 36 GLU N N 15 57.3654 2.0234 . . . . 1078 GLU N 50020 1 22 . 1 1 37 37 ARG N N 15 57.7680 1.1888 . . . . 1079 ARG N 50020 1 23 . 1 1 38 38 LEU N N 15 58.5587 1.7003 . . . . 1080 LEU N 50020 1 24 . 1 1 39 39 VAL N N 15 59.8245 1.8910 . . . . 1081 VAL N 50020 1 25 . 1 1 40 40 SER N N 15 62.5068 1.0907 . . . . 1082 SER N 50020 1 26 . 1 1 41 41 ALA N N 15 64.4482 2.1647 . . . . 1083 ALA N 50020 1 27 . 1 1 42 42 LEU N N 15 64.5072 2.5607 . . . . 1084 LEU N 50020 1 28 . 1 1 43 43 GLY N N 15 53.1627 0.9934 . . . . 1085 GLY N 50020 1 29 . 1 1 45 45 LEU N N 15 67.3893 1.0602 . . . . 1087 LEU N 50020 1 30 . 1 1 46 46 GLY N N 15 67.4138 1.1899 . . . . 1088 GLY N 50020 1 31 . 1 1 49 49 ALA N N 15 65.3104 1.9878 . . . . 1091 ALA N 50020 1 32 . 1 1 50 50 ALA N N 15 58.3981 0.8305 . . . . 1092 ALA N 50020 1 33 . 1 1 51 51 GLN N N 15 59.9408 0.8851 . . . . 1093 GLN N 50020 1 34 . 1 1 53 53 GLY N N 15 63.1935 1.5790 . . . . 1095 GLY N 50020 1 35 . 1 1 54 54 LEU N N 15 60.2668 1.2440 . . . . 1096 LEU N 50020 1 36 . 1 1 55 55 LEU N N 15 56.8684 1.5434 . . . . 1097 LEU N 50020 1 37 . 1 1 57 57 TYR N N 15 55.8356 0.7801 . . . . 1099 TYR N 50020 1 38 . 1 1 60 60 ARG N N 15 56.9752 1.7200 . . . . 1102 ARG N 50020 1 39 . 1 1 62 62 SER N N 15 64.6248 1.0798 . . . . 1104 SER N 50020 1 40 . 1 1 64 64 LEU N N 15 62.4166 0.9354 . . . . 1106 LEU N 50020 1 41 . 1 1 65 65 PHE N N 15 63.5132 2.3969 . . . . 1107 PHE N 50020 1 42 . 1 1 67 67 LEU N N 15 54.9199 1.4207 . . . . 1109 LEU N 50020 1 43 . 1 1 68 68 ASN N N 15 61.8789 2.4925 . . . . 1110 ASN N 50020 1 44 . 1 1 70 70 SER N N 15 68.7843 1.5932 . . . . 1112 SER N 50020 1 45 . 1 1 72 72 ASP N N 15 62.5254 1.7044 . . . . 1114 ASP N 50020 1 46 . 1 1 73 73 LEU N N 15 59.3314 2.4238 . . . . 1115 LEU N 50020 1 47 . 1 1 74 74 GLY N N 15 56.8499 1.4460 . . . . 1116 GLY N 50020 1 48 . 1 1 75 75 ILE N N 15 67.2808 2.5336 . . . . 1117 ILE N 50020 1 49 . 1 1 76 76 ILE N N 15 59.0770 2.6030 . . . . 1118 ILE N 50020 1 50 . 1 1 77 77 LEU N N 15 56.8221 1.0250 . . . . 1119 LEU N 50020 1 51 . 1 1 79 79 LYS N N 15 60.1607 0.6508 . . . . 1121 LYS N 50020 1 52 . 1 1 80 80 ILE N N 15 58.5531 0.9823 . . . . 1122 ILE N 50020 1 53 . 1 1 81 81 ARG N N 15 60.0334 1.6914 . . . . 1123 ARG N 50020 1 54 . 1 1 82 82 ASP N N 15 61.9019 1.5557 . . . . 1124 ASP N 50020 1 55 . 1 1 83 83 ILE N N 15 66.0106 1.9548 . . . . 1125 ILE N 50020 1 56 . 1 1 85 85 TYR N N 15 65.9693 1.8125 . . . . 1127 TYR N 50020 1 57 . 1 1 86 86 VAL N N 15 75.5005 4.5483 . . . . 1128 VAL N 50020 1 58 . 1 1 87 87 ASP N N 15 66.1676 1.9478 . . . . 1129 ASP N 50020 1 59 . 1 1 89 89 SER N N 15 72.4008 2.8361 . . . . 1131 SER N 50020 1 60 . 1 1 90 90 GLY N N 15 76.8516 2.9507 . . . . 1132 GLY N 50020 1 61 . 1 1 91 91 ASN N N 15 112.5412 8.8355 . . . . 1133 ASN N 50020 1 62 . 1 1 92 92 ASN N N 15 62.6454 1.8563 . . . . 1134 ASN N 50020 1 63 . 1 1 93 93 LEU N N 15 69.2383 2.6753 . . . . 1135 LEU N 50020 1 64 . 1 1 94 94 GLY N N 15 65.4163 1.8683 . . . . 1136 GLY N 50020 1 65 . 1 1 95 95 THR N N 15 65.0672 2.3414 . . . . 1137 THR N 50020 1 66 . 1 1 96 96 ALA N N 15 62.1193 1.9319 . . . . 1138 ALA N 50020 1 67 . 1 1 99 99 THR N N 15 56.0633 1.2499 . . . . 1141 THR N 50020 1 68 . 1 1 100 100 ALA N N 15 58.6015 2.1143 . . . . 1142 ALA N 50020 1 69 . 1 1 101 101 HIS N N 15 51.6006 1.0116 . . . . 1143 HIS N 50020 1 70 . 1 1 102 102 ARG N N 15 60.6876 0.8553 . . . . 1144 ARG N 50020 1 71 . 1 1 103 103 TYR N N 15 61.7749 1.1797 . . . . 1145 TYR N 50020 1 72 . 1 1 104 104 LEU N N 15 62.4941 1.7408 . . . . 1146 LEU N 50020 1 73 . 1 1 105 105 LEU N N 15 59.8455 2.2542 . . . . 1147 LEU N 50020 1 74 . 1 1 106 106 ALA N N 15 64.4405 2.4223 . . . . 1148 ALA N 50020 1 75 . 1 1 107 107 SER N N 15 72.7189 3.4878 . . . . 1149 SER N 50020 1 76 . 1 1 108 108 ASN N N 15 58.1907 2.5613 . . . . 1150 ASN N 50020 1 77 . 1 1 109 109 ALA N N 15 66.8749 2.7351 . . . . 1151 ALA N 50020 1 78 . 1 1 111 111 GLY N N 15 67.4691 1.5824 . . . . 1153 GLY N 50020 1 79 . 1 1 112 112 ARG N N 15 58.6152 0.7239 . . . . 1154 ARG N 50020 1 80 . 1 1 113 113 ARG N N 15 56.5074 1.2306 . . . . 1155 ARG N 50020 1 81 . 1 1 114 114 GLN N N 15 71.8469 1.7319 . . . . 1156 GLN N 50020 1 82 . 1 1 115 115 GLN N N 15 63.9137 2.7181 . . . . 1157 GLN N 50020 1 83 . 1 1 116 116 VAL N N 15 57.1004 1.6124 . . . . 1158 VAL N 50020 1 84 . 1 1 118 118 GLY N N 15 69.3473 1.0163 . . . . 1160 GLY N 50020 1 85 . 1 1 119 119 VAL N N 15 64.5439 2.2444 . . . . 1161 VAL N 50020 1 86 . 1 1 120 120 MET N N 15 65.4284 2.2940 . . . . 1162 MET N 50020 1 87 . 1 1 121 121 VAL N N 15 66.4015 2.6988 . . . . 1163 VAL N 50020 1 88 . 1 1 122 122 LEU N N 15 67.5851 2.3802 . . . . 1164 LEU N 50020 1 89 . 1 1 123 123 LEU N N 15 72.4543 2.3475 . . . . 1165 LEU N 50020 1 90 . 1 1 124 124 VAL N N 15 65.0186 1.7395 . . . . 1166 VAL N 50020 1 91 . 1 1 125 125 ASP N N 15 61.1807 2.5989 . . . . 1167 ASP N 50020 1 92 . 1 1 126 126 GLU N N 15 59.3372 1.5302 . . . . 1168 GLU N 50020 1 93 . 1 1 128 128 LEU N N 15 60.0096 4.5300 . . . . 1170 LEU N 50020 1 94 . 1 1 132 132 ILE N N 15 65.7751 2.8034 . . . . 1174 ILE N 50020 1 95 . 1 1 133 133 LEU N N 15 68.1898 1.2109 . . . . 1175 LEU N 50020 1 96 . 1 1 134 134 SER N N 15 60.0625 1.8818 . . . . 1176 SER N 50020 1 97 . 1 1 136 136 ILE N N 15 53.0685 1.7962 . . . . 1178 ILE N 50020 1 98 . 1 1 137 137 ARG N N 15 56.2012 0.9373 . . . . 1179 ARG N 50020 1 99 . 1 1 141 141 THR N N 15 57.3942 1.3286 . . . . 1183 THR N 50020 1 100 . 1 1 142 142 SER N N 15 61.4413 1.5389 . . . . 1184 SER N 50020 1 101 . 1 1 143 143 GLY N N 15 68.9465 0.9809 . . . . 1185 GLY N 50020 1 102 . 1 1 144 144 LEU N N 15 56.9366 1.3531 . . . . 1186 LEU N 50020 1 103 . 1 1 145 145 LYS N N 15 63.2315 2.6836 . . . . 1187 LYS N 50020 1 104 . 1 1 146 146 VAL N N 15 70.0691 1.4559 . . . . 1188 VAL N 50020 1 105 . 1 1 147 147 MET N N 15 65.4532 2.3841 . . . . 1189 MET N 50020 1 106 . 1 1 148 148 ALA N N 15 62.7782 1.8193 . . . . 1190 ALA N 50020 1 107 . 1 1 149 149 LEU N N 15 63.1553 1.1173 . . . . 1191 LEU N 50020 1 108 . 1 1 150 150 SER N N 15 58.4973 2.2282 . . . . 1192 SER N 50020 1 109 . 1 1 151 151 LEU N N 15 66.2207 2.0749 . . . . 1193 LEU N 50020 1 110 . 1 1 152 152 VAL N N 15 58.6579 1.5498 . . . . 1194 VAL N 50020 1 111 . 1 1 153 153 GLY N N 15 45.4233 0.9025 . . . . 1195 GLY N 50020 1 112 . 1 1 154 154 ALA N N 15 57.5103 1.3357 . . . . 1196 ALA N 50020 1 113 . 1 1 157 157 GLU N N 15 66.9932 0.8016 . . . . 1199 GLU N 50020 1 114 . 1 1 158 158 GLN N N 15 63.4870 2.0685 . . . . 1200 GLN N 50020 1 115 . 1 1 163 163 ALA N N 15 90.4251 3.0686 . . . . 1205 ALA N 50020 1 116 . 1 1 166 166 THR N N 15 84.0681 3.6931 . . . . 1208 THR N 50020 1 117 . 1 1 167 167 ASP N N 15 86.5550 2.2316 . . . . 1209 ASP N 50020 1 118 . 1 1 169 169 ILE N N 15 55.5406 1.2327 . . . . 1211 ILE N 50020 1 119 . 1 1 170 170 GLN N N 15 58.3276 1.9196 . . . . 1212 GLN N 50020 1 120 . 1 1 171 171 ASN N N 15 60.1060 2.0773 . . . . 1213 ASN N 50020 1 121 . 1 1 172 172 PHE N N 15 61.5336 1.5053 . . . . 1214 PHE N 50020 1 122 . 1 1 174 174 ALA N N 15 53.8988 0.6080 . . . . 1216 ALA N 50020 1 123 . 1 1 177 177 ASN N N 15 137.8614 14.6954 . . . . 1219 ASN N 50020 1 124 . 1 1 178 178 GLY N N 15 64.0076 1.0923 . . . . 1220 GLY N 50020 1 125 . 1 1 180 180 GLY N N 15 51.2630 1.0335 . . . . 1222 GLY N 50020 1 126 . 1 1 181 181 LEU N N 15 59.5663 3.2656 . . . . 1223 LEU N 50020 1 127 . 1 1 182 182 ASP N N 15 57.7205 2.2716 . . . . 1224 ASP N 50020 1 128 . 1 1 183 183 ARG N N 15 58.7565 1.0430 . . . . 1225 ARG N 50020 1 129 . 1 1 185 185 VAL N N 15 61.1684 0.4745 . . . . 1227 VAL N 50020 1 130 . 1 1 186 186 SER N N 15 62.7640 1.6381 . . . . 1228 SER N 50020 1 131 . 1 1 187 187 ASP N N 15 59.0226 1.0197 . . . . 1229 ASP N 50020 1 132 . 1 1 188 188 LEU N N 15 63.0098 2.5208 . . . . 1230 LEU N 50020 1 133 . 1 1 189 189 ALA N N 15 60.0102 1.1314 . . . . 1231 ALA N 50020 1 134 . 1 1 190 190 VAL N N 15 57.3942 0.7778 . . . . 1232 VAL N 50020 1 135 . 1 1 191 191 ALA N N 15 63.2448 0.9682 . . . . 1233 ALA N 50020 1 136 . 1 1 192 192 LEU N N 15 58.6831 0.8243 . . . . 1234 LEU N 50020 1 137 . 1 1 193 193 CYS N N 15 58.6847 1.3406 . . . . 1235 CYS N 50020 1 138 . 1 1 194 194 GLN N N 15 57.2519 1.5469 . . . . 1236 GLN N 50020 1 139 . 1 1 195 195 ALA N N 15 76.5737 3.2954 . . . . 1237 ALA N 50020 1 140 . 1 1 196 196 ALA N N 15 109.1058 2.1234 . . . . 1238 ALA N 50020 1 stop_ save_