data_31192 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31192 _Entry.Title ; SET Domain of Histone-Lysine N-Methyltransferase NSD2 in Complex with Selective Inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-07-29 _Entry.Accession_date 2024-07-29 _Entry.Last_release_date 2024-08-26 _Entry.Original_release_date 2024-08-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 K. Szczepski K. . . . 31192 2 L. Jaremko L. . . . 31192 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Complex . 31192 Inhibition . 31192 Methyltransferase . 31192 TRANSFERASE . 31192 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31192 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 410 31192 '15N chemical shifts' 189 31192 '1H chemical shifts' 189 31192 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-05-08 . original BMRB . 31192 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9CVD 'BMRB Entry Tracking System' 31192 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31192 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Selective NSD2 Inhibition Reveals an Epigenetic Dependency of KRAS-Driven Cancers ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 K. Szczepski K. . . . 31192 1 2 L. Jaremko L. . . . 31192 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31192 _Assembly.ID 1 _Assembly.Name 'Histone-lysine N-methyltransferase NSD2 (E.C.2.1.1.357)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31192 1 2 unit_2 2 $entity_ZN B A no . . . . . . 31192 1 3 unit_3 2 $entity_ZN C A no . . . . . . 31192 1 4 unit_4 2 $entity_ZN D A no . . . . . . 31192 1 5 unit_5 3 $entity_3 E A no . . . . . . 31192 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 coordination single . 1 . 1 CYS 33 33 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31192 1 2 coordination single . 1 . 1 CYS 35 35 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31192 1 3 coordination single . 1 . 1 CYS 43 43 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31192 1 4 coordination single . 1 . 1 CYS 49 49 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31192 1 5 coordination single . 1 . 1 CYS 43 43 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31192 1 6 coordination single . 1 . 1 CYS 58 58 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31192 1 7 coordination single . 1 . 1 CYS 63 63 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31192 1 8 coordination single . 1 . 1 CYS 69 69 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31192 1 9 coordination single . 1 . 1 CYS 161 161 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31192 1 10 coordination single . 1 . 1 CYS 208 208 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31192 1 11 coordination single . 1 . 1 CYS 210 210 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31192 1 12 coordination single . 1 . 1 CYS 215 215 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31192 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31192 _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 ; SERKPPPYKHIKVNKPYGKV QIYTADISEIPKCNCKPTDE NPCGFDSECLNRMLMFECHP QVCPAGEFCQNQCFTKRQYP ETKIIKTDGKGWGLVAKRDI RKGEFVNEYVGELIDEEECM ARIKHAHENDITHFYMLTID KDRIIDAGPKGNYSRFMNHS CQPNCETLKWTVNGDTRVGL FAVCDIPAGTELTFNYNLDC LGNEKTVCRCGASNCSGFLG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 220 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.1.1.357 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24987.518 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID MMSET common 31192 1 'Multiple myeloma SET domain-containing protein' common 31192 1 'Nuclear SET domain-containing protein 2' common 31192 1 'Protein trithorax-5' common 31192 1 'Wolf-Hirschhorn syndrome candidate 1 protein' common 31192 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 1 984 SER . 31192 1 2 985 GLU . 31192 1 3 986 ARG . 31192 1 4 987 LYS . 31192 1 5 988 PRO . 31192 1 6 989 PRO . 31192 1 7 990 PRO . 31192 1 8 991 TYR . 31192 1 9 992 LYS . 31192 1 10 993 HIS . 31192 1 11 994 ILE . 31192 1 12 995 LYS . 31192 1 13 996 VAL . 31192 1 14 997 ASN . 31192 1 15 998 LYS . 31192 1 16 999 PRO . 31192 1 17 1000 TYR . 31192 1 18 1001 GLY . 31192 1 19 1002 LYS . 31192 1 20 1003 VAL . 31192 1 21 1004 GLN . 31192 1 22 1005 ILE . 31192 1 23 1006 TYR . 31192 1 24 1007 THR . 31192 1 25 1008 ALA . 31192 1 26 1009 ASP . 31192 1 27 1010 ILE . 31192 1 28 1011 SER . 31192 1 29 1012 GLU . 31192 1 30 1013 ILE . 31192 1 31 1014 PRO . 31192 1 32 1015 LYS . 31192 1 33 1016 CYS . 31192 1 34 1017 ASN . 31192 1 35 1018 CYS . 31192 1 36 1019 LYS . 31192 1 37 1020 PRO . 31192 1 38 1021 THR . 31192 1 39 1022 ASP . 31192 1 40 1023 GLU . 31192 1 41 1024 ASN . 31192 1 42 1025 PRO . 31192 1 43 1026 CYS . 31192 1 44 1027 GLY . 31192 1 45 1028 PHE . 31192 1 46 1029 ASP . 31192 1 47 1030 SER . 31192 1 48 1031 GLU . 31192 1 49 1032 CYS . 31192 1 50 1033 LEU . 31192 1 51 1034 ASN . 31192 1 52 1035 ARG . 31192 1 53 1036 MET . 31192 1 54 1037 LEU . 31192 1 55 1038 MET . 31192 1 56 1039 PHE . 31192 1 57 1040 GLU . 31192 1 58 1041 CYS . 31192 1 59 1042 HIS . 31192 1 60 1043 PRO . 31192 1 61 1044 GLN . 31192 1 62 1045 VAL . 31192 1 63 1046 CYS . 31192 1 64 1047 PRO . 31192 1 65 1048 ALA . 31192 1 66 1049 GLY . 31192 1 67 1050 GLU . 31192 1 68 1051 PHE . 31192 1 69 1052 CYS . 31192 1 70 1053 GLN . 31192 1 71 1054 ASN . 31192 1 72 1055 GLN . 31192 1 73 1056 CYS . 31192 1 74 1057 PHE . 31192 1 75 1058 THR . 31192 1 76 1059 LYS . 31192 1 77 1060 ARG . 31192 1 78 1061 GLN . 31192 1 79 1062 TYR . 31192 1 80 1063 PRO . 31192 1 81 1064 GLU . 31192 1 82 1065 THR . 31192 1 83 1066 LYS . 31192 1 84 1067 ILE . 31192 1 85 1068 ILE . 31192 1 86 1069 LYS . 31192 1 87 1070 THR . 31192 1 88 1071 ASP . 31192 1 89 1072 GLY . 31192 1 90 1073 LYS . 31192 1 91 1074 GLY . 31192 1 92 1075 TRP . 31192 1 93 1076 GLY . 31192 1 94 1077 LEU . 31192 1 95 1078 VAL . 31192 1 96 1079 ALA . 31192 1 97 1080 LYS . 31192 1 98 1081 ARG . 31192 1 99 1082 ASP . 31192 1 100 1083 ILE . 31192 1 101 1084 ARG . 31192 1 102 1085 LYS . 31192 1 103 1086 GLY . 31192 1 104 1087 GLU . 31192 1 105 1088 PHE . 31192 1 106 1089 VAL . 31192 1 107 1090 ASN . 31192 1 108 1091 GLU . 31192 1 109 1092 TYR . 31192 1 110 1093 VAL . 31192 1 111 1094 GLY . 31192 1 112 1095 GLU . 31192 1 113 1096 LEU . 31192 1 114 1097 ILE . 31192 1 115 1098 ASP . 31192 1 116 1099 GLU . 31192 1 117 1100 GLU . 31192 1 118 1101 GLU . 31192 1 119 1102 CYS . 31192 1 120 1103 MET . 31192 1 121 1104 ALA . 31192 1 122 1105 ARG . 31192 1 123 1106 ILE . 31192 1 124 1107 LYS . 31192 1 125 1108 HIS . 31192 1 126 1109 ALA . 31192 1 127 1110 HIS . 31192 1 128 1111 GLU . 31192 1 129 1112 ASN . 31192 1 130 1113 ASP . 31192 1 131 1114 ILE . 31192 1 132 1115 THR . 31192 1 133 1116 HIS . 31192 1 134 1117 PHE . 31192 1 135 1118 TYR . 31192 1 136 1119 MET . 31192 1 137 1120 LEU . 31192 1 138 1121 THR . 31192 1 139 1122 ILE . 31192 1 140 1123 ASP . 31192 1 141 1124 LYS . 31192 1 142 1125 ASP . 31192 1 143 1126 ARG . 31192 1 144 1127 ILE . 31192 1 145 1128 ILE . 31192 1 146 1129 ASP . 31192 1 147 1130 ALA . 31192 1 148 1131 GLY . 31192 1 149 1132 PRO . 31192 1 150 1133 LYS . 31192 1 151 1134 GLY . 31192 1 152 1135 ASN . 31192 1 153 1136 TYR . 31192 1 154 1137 SER . 31192 1 155 1138 ARG . 31192 1 156 1139 PHE . 31192 1 157 1140 MET . 31192 1 158 1141 ASN . 31192 1 159 1142 HIS . 31192 1 160 1143 SER . 31192 1 161 1144 CYS . 31192 1 162 1145 GLN . 31192 1 163 1146 PRO . 31192 1 164 1147 ASN . 31192 1 165 1148 CYS . 31192 1 166 1149 GLU . 31192 1 167 1150 THR . 31192 1 168 1151 LEU . 31192 1 169 1152 LYS . 31192 1 170 1153 TRP . 31192 1 171 1154 THR . 31192 1 172 1155 VAL . 31192 1 173 1156 ASN . 31192 1 174 1157 GLY . 31192 1 175 1158 ASP . 31192 1 176 1159 THR . 31192 1 177 1160 ARG . 31192 1 178 1161 VAL . 31192 1 179 1162 GLY . 31192 1 180 1163 LEU . 31192 1 181 1164 PHE . 31192 1 182 1165 ALA . 31192 1 183 1166 VAL . 31192 1 184 1167 CYS . 31192 1 185 1168 ASP . 31192 1 186 1169 ILE . 31192 1 187 1170 PRO . 31192 1 188 1171 ALA . 31192 1 189 1172 GLY . 31192 1 190 1173 THR . 31192 1 191 1174 GLU . 31192 1 192 1175 LEU . 31192 1 193 1176 THR . 31192 1 194 1177 PHE . 31192 1 195 1178 ASN . 31192 1 196 1179 TYR . 31192 1 197 1180 ASN . 31192 1 198 1181 LEU . 31192 1 199 1182 ASP . 31192 1 200 1183 CYS . 31192 1 201 1184 LEU . 31192 1 202 1185 GLY . 31192 1 203 1186 ASN . 31192 1 204 1187 GLU . 31192 1 205 1188 LYS . 31192 1 206 1189 THR . 31192 1 207 1190 VAL . 31192 1 208 1191 CYS . 31192 1 209 1192 ARG . 31192 1 210 1193 CYS . 31192 1 211 1194 GLY . 31192 1 212 1195 ALA . 31192 1 213 1196 SER . 31192 1 214 1197 ASN . 31192 1 215 1198 CYS . 31192 1 216 1199 SER . 31192 1 217 1200 GLY . 31192 1 218 1201 PHE . 31192 1 219 1202 LEU . 31192 1 220 1203 GLY . 31192 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 . SER 1 1 31192 1 . GLU 2 2 31192 1 . ARG 3 3 31192 1 . LYS 4 4 31192 1 . PRO 5 5 31192 1 . PRO 6 6 31192 1 . PRO 7 7 31192 1 . TYR 8 8 31192 1 . LYS 9 9 31192 1 . HIS 10 10 31192 1 . ILE 11 11 31192 1 . LYS 12 12 31192 1 . VAL 13 13 31192 1 . ASN 14 14 31192 1 . LYS 15 15 31192 1 . PRO 16 16 31192 1 . TYR 17 17 31192 1 . GLY 18 18 31192 1 . LYS 19 19 31192 1 . VAL 20 20 31192 1 . GLN 21 21 31192 1 . ILE 22 22 31192 1 . TYR 23 23 31192 1 . THR 24 24 31192 1 . ALA 25 25 31192 1 . ASP 26 26 31192 1 . ILE 27 27 31192 1 . SER 28 28 31192 1 . GLU 29 29 31192 1 . ILE 30 30 31192 1 . PRO 31 31 31192 1 . LYS 32 32 31192 1 . CYS 33 33 31192 1 . ASN 34 34 31192 1 . CYS 35 35 31192 1 . LYS 36 36 31192 1 . PRO 37 37 31192 1 . THR 38 38 31192 1 . ASP 39 39 31192 1 . GLU 40 40 31192 1 . ASN 41 41 31192 1 . PRO 42 42 31192 1 . CYS 43 43 31192 1 . GLY 44 44 31192 1 . PHE 45 45 31192 1 . ASP 46 46 31192 1 . SER 47 47 31192 1 . GLU 48 48 31192 1 . CYS 49 49 31192 1 . LEU 50 50 31192 1 . ASN 51 51 31192 1 . ARG 52 52 31192 1 . MET 53 53 31192 1 . LEU 54 54 31192 1 . MET 55 55 31192 1 . PHE 56 56 31192 1 . GLU 57 57 31192 1 . CYS 58 58 31192 1 . HIS 59 59 31192 1 . PRO 60 60 31192 1 . GLN 61 61 31192 1 . VAL 62 62 31192 1 . CYS 63 63 31192 1 . PRO 64 64 31192 1 . ALA 65 65 31192 1 . GLY 66 66 31192 1 . GLU 67 67 31192 1 . PHE 68 68 31192 1 . CYS 69 69 31192 1 . GLN 70 70 31192 1 . ASN 71 71 31192 1 . GLN 72 72 31192 1 . CYS 73 73 31192 1 . PHE 74 74 31192 1 . THR 75 75 31192 1 . LYS 76 76 31192 1 . ARG 77 77 31192 1 . GLN 78 78 31192 1 . TYR 79 79 31192 1 . PRO 80 80 31192 1 . GLU 81 81 31192 1 . THR 82 82 31192 1 . LYS 83 83 31192 1 . ILE 84 84 31192 1 . ILE 85 85 31192 1 . LYS 86 86 31192 1 . THR 87 87 31192 1 . ASP 88 88 31192 1 . GLY 89 89 31192 1 . LYS 90 90 31192 1 . GLY 91 91 31192 1 . TRP 92 92 31192 1 . GLY 93 93 31192 1 . LEU 94 94 31192 1 . VAL 95 95 31192 1 . ALA 96 96 31192 1 . LYS 97 97 31192 1 . ARG 98 98 31192 1 . ASP 99 99 31192 1 . ILE 100 100 31192 1 . ARG 101 101 31192 1 . LYS 102 102 31192 1 . GLY 103 103 31192 1 . GLU 104 104 31192 1 . PHE 105 105 31192 1 . VAL 106 106 31192 1 . ASN 107 107 31192 1 . GLU 108 108 31192 1 . TYR 109 109 31192 1 . VAL 110 110 31192 1 . GLY 111 111 31192 1 . GLU 112 112 31192 1 . LEU 113 113 31192 1 . ILE 114 114 31192 1 . ASP 115 115 31192 1 . GLU 116 116 31192 1 . GLU 117 117 31192 1 . GLU 118 118 31192 1 . CYS 119 119 31192 1 . MET 120 120 31192 1 . ALA 121 121 31192 1 . ARG 122 122 31192 1 . ILE 123 123 31192 1 . LYS 124 124 31192 1 . HIS 125 125 31192 1 . ALA 126 126 31192 1 . HIS 127 127 31192 1 . GLU 128 128 31192 1 . ASN 129 129 31192 1 . ASP 130 130 31192 1 . ILE 131 131 31192 1 . THR 132 132 31192 1 . HIS 133 133 31192 1 . PHE 134 134 31192 1 . TYR 135 135 31192 1 . MET 136 136 31192 1 . LEU 137 137 31192 1 . THR 138 138 31192 1 . ILE 139 139 31192 1 . ASP 140 140 31192 1 . LYS 141 141 31192 1 . ASP 142 142 31192 1 . ARG 143 143 31192 1 . ILE 144 144 31192 1 . ILE 145 145 31192 1 . ASP 146 146 31192 1 . ALA 147 147 31192 1 . GLY 148 148 31192 1 . PRO 149 149 31192 1 . LYS 150 150 31192 1 . GLY 151 151 31192 1 . ASN 152 152 31192 1 . TYR 153 153 31192 1 . SER 154 154 31192 1 . ARG 155 155 31192 1 . PHE 156 156 31192 1 . MET 157 157 31192 1 . ASN 158 158 31192 1 . HIS 159 159 31192 1 . SER 160 160 31192 1 . CYS 161 161 31192 1 . GLN 162 162 31192 1 . PRO 163 163 31192 1 . ASN 164 164 31192 1 . CYS 165 165 31192 1 . GLU 166 166 31192 1 . THR 167 167 31192 1 . LEU 168 168 31192 1 . LYS 169 169 31192 1 . TRP 170 170 31192 1 . THR 171 171 31192 1 . VAL 172 172 31192 1 . ASN 173 173 31192 1 . GLY 174 174 31192 1 . ASP 175 175 31192 1 . THR 176 176 31192 1 . ARG 177 177 31192 1 . VAL 178 178 31192 1 . GLY 179 179 31192 1 . LEU 180 180 31192 1 . PHE 181 181 31192 1 . ALA 182 182 31192 1 . VAL 183 183 31192 1 . CYS 184 184 31192 1 . ASP 185 185 31192 1 . ILE 186 186 31192 1 . PRO 187 187 31192 1 . ALA 188 188 31192 1 . GLY 189 189 31192 1 . THR 190 190 31192 1 . GLU 191 191 31192 1 . LEU 192 192 31192 1 . THR 193 193 31192 1 . PHE 194 194 31192 1 . ASN 195 195 31192 1 . TYR 196 196 31192 1 . ASN 197 197 31192 1 . LEU 198 198 31192 1 . ASP 199 199 31192 1 . CYS 200 200 31192 1 . LEU 201 201 31192 1 . GLY 202 202 31192 1 . ASN 203 203 31192 1 . GLU 204 204 31192 1 . LYS 205 205 31192 1 . THR 206 206 31192 1 . VAL 207 207 31192 1 . CYS 208 208 31192 1 . ARG 209 209 31192 1 . CYS 210 210 31192 1 . GLY 211 211 31192 1 . ALA 212 212 31192 1 . SER 213 213 31192 1 . ASN 214 214 31192 1 . CYS 215 215 31192 1 . SER 216 216 31192 1 . GLY 217 217 31192 1 . PHE 218 218 31192 1 . LEU 219 219 31192 1 . GLY 220 220 31192 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 31192 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 31192 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 31192 2 ZN 'Three letter code' 31192 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 31192 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 31192 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_3 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 513.545 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1304 A1A0M . 31192 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 31192 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'NSD2, KIAA1090, MMSET, TRX5, WHSC1' . 31192 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 31192 _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' . . 562 Escherichia coli . . . . . . . . . . 31192 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 31192 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 31192 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 31192 ZN [Zn++] SMILES CACTVS 3.341 31192 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 31192 ZN [Zn+2] SMILES ACDLabs 10.04 31192 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 31192 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31192 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 31192 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31192 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 31192 ZN stop_ save_ save_chem_comp_A1A0M _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A1A0M _Chem_comp.Entry_ID 31192 _Chem_comp.ID A1A0M _Chem_comp.Provenance . _Chem_comp.Name 9-{[(2M)-5-[(3R)-3-amino-3-(pyridin-2-yl)piperidin-1-yl]-2-(3,4-difluorophenyl)pyridin-4-yl]methyl}-9H-purin-6-amine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code A1A0M _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C27 H25 F2 N9' _Chem_comp.Formula_weight 513.545 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N . . . . . yes . . . . . . . . . . . . . . 1 . 31192 A1A0M N1 . N1 . . N . . N . . . . . no . . . . . . . . . . . . . . 2 . 31192 A1A0M C2 . C2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 3 . 31192 A1A0M N2 . N2 . . N . . N . . . . . yes . . . . . . . . . . . . . . 4 . 31192 A1A0M C3 . C3 . . C . . N . . . . . yes . . . . . . . . . . . . . . 5 . 31192 A1A0M N3 . N3 . . N . . N . . . . . yes . . . . . . . . . . . . . . 6 . 31192 A1A0M C4 . C4 . . C . . N . . . . . yes . . . . . . . . . . . . . . 7 . 31192 A1A0M N4 . N4 . . N . . N . . . . . yes . . . . . . . . . . . . . . 8 . 31192 A1A0M C5 . C5 . . C . . N . . . . . yes . . . . . . . . . . . . . . 9 . 31192 A1A0M N5 . N5 . . N . . N . . . . . yes . . . . . . . . . . . . . . 10 . 31192 A1A0M C6 . C6 . . C . . N . . . . . no . . . . . . . . . . . . . . 11 . 31192 A1A0M N6 . N6 . . N . . N . . . . . yes . . . . . . . . . . . . . . 12 . 31192 A1A0M C7 . C7 . . C . . N . . . . . yes . . . . . . . . . . . . . . 13 . 31192 A1A0M N7 . N7 . . N . . N . . . . . no . . . . . . . . . . . . . . 14 . 31192 A1A0M C8 . C8 . . C . . N . . . . . yes . . . . . . . . . . . . . . 15 . 31192 A1A0M N8 . N8 . . N . . N . . . . . no . . . . . . . . . . . . . . 16 . 31192 A1A0M C9 . C9 . . C . . N . . . . . yes . . . . . . . . . . . . . . 17 . 31192 A1A0M N9 . N9 . . N . . N . . . . . yes . . . . . . . . . . . . . . 18 . 31192 A1A0M C10 . C10 . . C . . N . . . . . yes . . . . . . . . . . . . . . 19 . 31192 A1A0M C11 . C11 . . C . . N . . . . . yes . . . . . . . . . . . . . . 20 . 31192 A1A0M C12 . C12 . . C . . N . . . . . no . . . . . . . . . . . . . . 21 . 31192 A1A0M C13 . C13 . . C . . R . . . . . no . . . . . . . . . . . . . . 22 . 31192 A1A0M C14 . C14 . . C . . N . . . . . no . . . . . . . . . . . . . . 23 . 31192 A1A0M C15 . C15 . . C . . N . . . . . no . . . . . . . . . . . . . . 24 . 31192 A1A0M C16 . C16 . . C . . N . . . . . no . . . . . . . . . . . . . . 25 . 31192 A1A0M C17 . C17 . . C . . N . . . . . yes . . . . . . . . . . . . . . 26 . 31192 A1A0M C18 . C18 . . C . . N . . . . . yes . . . . . . . . . . . . . . 27 . 31192 A1A0M C19 . C19 . . C . . N . . . . . yes . . . . . . . . . . . . . . 28 . 31192 A1A0M C20 . C20 . . C . . N . . . . . yes . . . . . . . . . . . . . . 29 . 31192 A1A0M C21 . C21 . . C . . N . . . . . yes . . . . . . . . . . . . . . 30 . 31192 A1A0M C22 . C22 . . C . . N . . . . . yes . . . . . . . . . . . . . . 31 . 31192 A1A0M C23 . C23 . . C . . N . . . . . yes . . . . . . . . . . . . . . 32 . 31192 A1A0M C24 . C24 . . C . . N . . . . . yes . . . . . . . . . . . . . . 33 . 31192 A1A0M C25 . C25 . . C . . N . . . . . yes . . . . . . . . . . . . . . 34 . 31192 A1A0M C26 . C26 . . C . . N . . . . . yes . . . . . . . . . . . . . . 35 . 31192 A1A0M C27 . C27 . . C . . N . . . . . yes . . . . . . . . . . . . . . 36 . 31192 A1A0M F1 . F1 . . F . . N . . . . . no . . . . . . . . . . . . . . 37 . 31192 A1A0M F2 . F2 . . F . . N . . . . . no . . . . . . . . . . . . . . 38 . 31192 A1A0M H01 . H01 . . H . . N . . . . . no . . . . . . . . . . . . . . 39 . 31192 A1A0M H02 . H02 . . H . . N . . . . . no . . . . . . . . . . . . . . 40 . 31192 A1A0M H03 . H03 . . H . . N . . . . . no . . . . . . . . . . . . . . 41 . 31192 A1A0M H04 . H04 . . H . . N . . . . . no . . . . . . . . . . . . . . 42 . 31192 A1A0M H05 . H05 . . H . . N . . . . . no . . . . . . . . . . . . . . 43 . 31192 A1A0M H06 . H06 . . H . . N . . . . . no . . . . . . . . . . . . . . 44 . 31192 A1A0M H07 . H07 . . H . . N . . . . . no . . . . . . . . . . . . . . 45 . 31192 A1A0M H09 . H09 . . H . . N . . . . . no . . . . . . . . . . . . . . 46 . 31192 A1A0M H08 . H08 . . H . . N . . . . . no . . . . . . . . . . . . . . 47 . 31192 A1A0M H10 . H10 . . H . . N . . . . . no . . . . . . . . . . . . . . 48 . 31192 A1A0M H11 . H11 . . H . . N . . . . . no . . . . . . . . . . . . . . 49 . 31192 A1A0M H12 . H12 . . H . . N . . . . . no . . . . . . . . . . . . . . 50 . 31192 A1A0M H14 . H14 . . H . . N . . . . . no . . . . . . . . . . . . . . 51 . 31192 A1A0M H13 . H13 . . H . . N . . . . . no . . . . . . . . . . . . . . 52 . 31192 A1A0M H16 . H16 . . H . . N . . . . . no . . . . . . . . . . . . . . 53 . 31192 A1A0M H15 . H15 . . H . . N . . . . . no . . . . . . . . . . . . . . 54 . 31192 A1A0M H18 . H18 . . H . . N . . . . . no . . . . . . . . . . . . . . 55 . 31192 A1A0M H17 . H17 . . H . . N . . . . . no . . . . . . . . . . . . . . 56 . 31192 A1A0M H19 . H19 . . H . . N . . . . . no . . . . . . . . . . . . . . 57 . 31192 A1A0M H20 . H20 . . H . . N . . . . . no . . . . . . . . . . . . . . 58 . 31192 A1A0M H21 . H21 . . H . . N . . . . . no . . . . . . . . . . . . . . 59 . 31192 A1A0M H22 . H22 . . H . . N . . . . . no . . . . . . . . . . . . . . 60 . 31192 A1A0M H23 . H23 . . H . . N . . . . . no . . . . . . . . . . . . . . 61 . 31192 A1A0M H24 . H24 . . H . . N . . . . . no . . . . . . . . . . . . . . 62 . 31192 A1A0M H25 . H25 . . H . . N . . . . . no . . . . . . . . . . . . . . 63 . 31192 A1A0M stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING F2 C23 no N 1 . 31192 A1A0M 2 . SING F1 C21 no N 2 . 31192 A1A0M 3 . DOUB C23 C21 yes N 3 . 31192 A1A0M 4 . SING C23 C20 yes N 4 . 31192 A1A0M 5 . SING C21 C22 yes N 5 . 31192 A1A0M 6 . SING N1 C1 no N 6 . 31192 A1A0M 7 . DOUB C20 C19 yes N 7 . 31192 A1A0M 8 . DOUB N2 C1 yes N 8 . 31192 A1A0M 9 . SING N2 C2 yes N 9 . 31192 A1A0M 10 . SING C1 C4 yes N 10 . 31192 A1A0M 11 . DOUB C22 C18 yes N 11 . 31192 A1A0M 12 . SING C19 C18 yes N 12 . 31192 A1A0M 13 . DOUB C2 N3 yes N 13 . 31192 A1A0M 14 . SING C4 N5 yes N 14 . 31192 A1A0M 15 . DOUB C4 C3 yes N 15 . 31192 A1A0M 16 . SING C18 C9 no N 16 . 31192 A1A0M 17 . DOUB N5 C5 yes N 17 . 31192 A1A0M 18 . SING N3 C3 yes N 18 . 31192 A1A0M 19 . SING C3 N4 yes N 19 . 31192 A1A0M 20 . DOUB C9 C8 yes N 20 . 31192 A1A0M 21 . SING C9 N6 yes N 21 . 31192 A1A0M 22 . SING C5 N4 yes N 22 . 31192 A1A0M 23 . SING C8 C7 yes N 23 . 31192 A1A0M 24 . SING N4 C6 no N 24 . 31192 A1A0M 25 . DOUB N6 C10 yes N 25 . 31192 A1A0M 26 . SING C7 C6 no N 26 . 31192 A1A0M 27 . DOUB C7 C11 yes N 27 . 31192 A1A0M 28 . SING C10 C11 yes N 28 . 31192 A1A0M 29 . SING C11 N7 no N 29 . 31192 A1A0M 30 . SING N7 C16 no N 30 . 31192 A1A0M 31 . SING N7 C12 no N 31 . 31192 A1A0M 32 . SING C16 C15 no N 32 . 31192 A1A0M 33 . SING C12 C13 no N 33 . 31192 A1A0M 34 . SING C15 C14 no N 34 . 31192 A1A0M 35 . SING N8 C13 no N 35 . 31192 A1A0M 36 . SING C13 C14 no N 36 . 31192 A1A0M 37 . SING C13 C17 no N 37 . 31192 A1A0M 38 . DOUB C17 N9 yes N 38 . 31192 A1A0M 39 . SING C17 C24 yes N 39 . 31192 A1A0M 40 . SING N9 C27 yes N 40 . 31192 A1A0M 41 . DOUB C24 C25 yes N 41 . 31192 A1A0M 42 . DOUB C27 C26 yes N 42 . 31192 A1A0M 43 . SING C25 C26 yes N 43 . 31192 A1A0M 44 . SING N1 H01 no N 44 . 31192 A1A0M 45 . SING N1 H02 no N 45 . 31192 A1A0M 46 . SING C2 H03 no N 46 . 31192 A1A0M 47 . SING C5 H04 no N 47 . 31192 A1A0M 48 . SING C6 H05 no N 48 . 31192 A1A0M 49 . SING C6 H06 no N 49 . 31192 A1A0M 50 . SING C8 H07 no N 50 . 31192 A1A0M 51 . SING N8 H09 no N 51 . 31192 A1A0M 52 . SING N8 H08 no N 52 . 31192 A1A0M 53 . SING C10 H10 no N 53 . 31192 A1A0M 54 . SING C12 H11 no N 54 . 31192 A1A0M 55 . SING C12 H12 no N 55 . 31192 A1A0M 56 . SING C14 H14 no N 56 . 31192 A1A0M 57 . SING C14 H13 no N 57 . 31192 A1A0M 58 . SING C15 H16 no N 58 . 31192 A1A0M 59 . SING C15 H15 no N 59 . 31192 A1A0M 60 . SING C16 H18 no N 60 . 31192 A1A0M 61 . SING C16 H17 no N 61 . 31192 A1A0M 62 . SING C19 H19 no N 62 . 31192 A1A0M 63 . SING C20 H20 no N 63 . 31192 A1A0M 64 . SING C22 H21 no N 64 . 31192 A1A0M 65 . SING C24 H22 no N 65 . 31192 A1A0M 66 . SING C25 H23 no N 66 . 31192 A1A0M 67 . SING C26 H24 no N 67 . 31192 A1A0M 68 . SING C27 H25 no N 68 . 31192 A1A0M stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31192 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '200 uM [U-2H; U-13C; U-15N; CH3 ILV] NSD2 SET domain, 50 mM TRIS, 150 mM sodium chloride, 1 mM TCEP, 1 mM 17596, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'NSD2 SET domain' '[U-2H; U-13C; U-15N; CH3 ILV]' . . 1 $entity_1 . . 200 . . uM . . . . 31192 1 2 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 31192 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 31192 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 31192 1 5 17596 'natural abundance' . . . . . . 1 . . mM . . . . 31192 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31192 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '200 uM [U-13C; U-15N] NSD2 SET domain, 50 mM TRIS, 150 mM sodium chloride, 1 mM TCEP, 1 mM 17596, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'NSD2 SET domain' '[U-13C; U-15N]' . . 1 $entity_1 . . 200 . . uM . . . . 31192 2 2 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 31192 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 31192 2 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 31192 2 5 17596 'natural abundance' . . . . . . 1 . . mM . . . . 31192 2 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 31192 _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 'ionic strength' 150 . mM 31192 1 pH 7.5 . pH 31192 1 pressure 1 . atm 31192 1 temperature 303.15 . K 31192 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31192 _Software.ID 1 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 31192 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31192 1 'peak picking' . 31192 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31192 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 31192 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31192 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31192 _Software.ID 3 _Software.Type . _Software.Name HADDOCK _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 31192 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31192 3 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 31192 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31192 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31192 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 800 . . . 31192 1 2 NMR_spectrometer_2 Bruker 'AVANCE NEO' . 950 . . . 31192 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 31192 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31192 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31192 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31192 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31192 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31192 1 6 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31192 1 7 '3D 1H-13C NOESY filtered' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31192 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31192 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31192 1 10 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31192 1 11 '3D 1H-13C NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31192 1 12 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31192 1 13 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31192 1 14 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31192 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 31192 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.25144953 . . . . . 31192 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 31192 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 31192 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31192 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 31192 1 2 '3D HNCA' . . . 31192 1 3 '3D HNCO' . . . 31192 1 4 '3D HN(CA)CO' . . . 31192 1 5 '3D HN(CO)CA' . . . 31192 1 6 '3D HNCACB' . . . 31192 1 7 '3D 1H-13C NOESY filtered' . . . 31192 1 8 '3D 1H-15N NOESY' . . . 31192 1 9 '3D HCCH-TOCSY' . . . 31192 1 10 '3D HN(COCA)CB' . . . 31192 1 11 '3D 1H-13C NOESY' . . . 31192 1 12 '3D 1H-15N NOESY' . . . 31192 1 13 '3D 1H-13C NOESY aliphatic' . . . 31192 1 14 '3D HN(COCA)CB' . . . 31192 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 7 7 PRO C C 13 172.785 0.3 . 1 . . . . A 990 PRO C . 31192 1 2 . 1 . 1 8 8 TYR H H 1 7.493 0.02 . 1 . . . . A 991 TYR H . 31192 1 3 . 1 . 1 8 8 TYR C C 13 169.919 0.3 . 1 . . . . A 991 TYR C . 31192 1 4 . 1 . 1 8 8 TYR CA C 13 52.82 0.3 . 1 . . . . A 991 TYR CA . 31192 1 5 . 1 . 1 8 8 TYR N N 15 118.029 0.3 . 1 . . . . A 991 TYR N . 31192 1 6 . 1 . 1 9 9 LYS H H 1 7.765 0.02 . 1 . . . . A 992 LYS H . 31192 1 7 . 1 . 1 9 9 LYS C C 13 170.815 0.3 . 1 . . . . A 992 LYS C . 31192 1 8 . 1 . 1 9 9 LYS CA C 13 51.701 0.3 . 1 . . . . A 992 LYS CA . 31192 1 9 . 1 . 1 9 9 LYS N N 15 121.994 0.3 . 1 . . . . A 992 LYS N . 31192 1 10 . 1 . 1 10 10 HIS H H 1 8.184 0.02 . 1 . . . . A 993 HIS H . 31192 1 11 . 1 . 1 10 10 HIS C C 13 173.94 0.3 . 1 . . . . A 993 HIS C . 31192 1 12 . 1 . 1 10 10 HIS CA C 13 52.843 0.3 . 1 . . . . A 993 HIS CA . 31192 1 13 . 1 . 1 10 10 HIS N N 15 129.259 0.3 . 1 . . . . A 993 HIS N . 31192 1 14 . 1 . 1 11 11 ILE H H 1 8.002 0.02 . 1 . . . . A 994 ILE H . 31192 1 15 . 1 . 1 11 11 ILE C C 13 170.932 0.3 . 1 . . . . A 994 ILE C . 31192 1 16 . 1 . 1 11 11 ILE CA C 13 56.503 0.3 . 1 . . . . A 994 ILE CA . 31192 1 17 . 1 . 1 11 11 ILE N N 15 124.416 0.3 . 1 . . . . A 994 ILE N . 31192 1 18 . 1 . 1 12 12 LYS H H 1 8.409 0.02 . 1 . . . . A 995 LYS H . 31192 1 19 . 1 . 1 12 12 LYS C C 13 175.053 0.3 . 1 . . . . A 995 LYS C . 31192 1 20 . 1 . 1 12 12 LYS CA C 13 53.687 0.3 . 1 . . . . A 995 LYS CA . 31192 1 21 . 1 . 1 12 12 LYS N N 15 115.351 0.3 . 1 . . . . A 995 LYS N . 31192 1 22 . 1 . 1 13 13 VAL H H 1 7.159 0.02 . 1 . . . . A 996 VAL H . 31192 1 23 . 1 . 1 13 13 VAL C C 13 170.582 0.3 . 1 . . . . A 996 VAL C . 31192 1 24 . 1 . 1 13 13 VAL CA C 13 55.38 0.3 . 1 . . . . A 996 VAL CA . 31192 1 25 . 1 . 1 13 13 VAL N N 15 114.076 0.3 . 1 . . . . A 996 VAL N . 31192 1 26 . 1 . 1 14 14 ASN H H 1 8.661 0.02 . 1 . . . . A 997 ASN H . 31192 1 27 . 1 . 1 14 14 ASN C C 13 173.324 0.3 . 1 . . . . A 997 ASN C . 31192 1 28 . 1 . 1 14 14 ASN CA C 13 51.116 0.3 . 1 . . . . A 997 ASN CA . 31192 1 29 . 1 . 1 14 14 ASN N N 15 119.575 0.3 . 1 . . . . A 997 ASN N . 31192 1 30 . 1 . 1 15 15 LYS H H 1 7.934 0.02 . 1 . . . . A 998 LYS H . 31192 1 31 . 1 . 1 15 15 LYS C C 13 171.647 0.3 . 1 . . . . A 998 LYS C . 31192 1 32 . 1 . 1 15 15 LYS CA C 13 47.901 0.3 . 1 . . . . A 998 LYS CA . 31192 1 33 . 1 . 1 15 15 LYS N N 15 120.21 0.3 . 1 . . . . A 998 LYS N . 31192 1 34 . 1 . 1 16 16 PRO C C 13 172.288 0.3 . 1 . . . . A 999 PRO C . 31192 1 35 . 1 . 1 16 16 PRO CA C 13 60.648 0.3 . 1 . . . . A 999 PRO CA . 31192 1 36 . 1 . 1 17 17 TYR H H 1 8.916 0.02 . 1 . . . . A 1000 TYR H . 31192 1 37 . 1 . 1 17 17 TYR C C 13 173.368 0.3 . 1 . . . . A 1000 TYR C . 31192 1 38 . 1 . 1 17 17 TYR CA C 13 54.237 0.3 . 1 . . . . A 1000 TYR CA . 31192 1 39 . 1 . 1 17 17 TYR N N 15 126.999 0.3 . 1 . . . . A 1000 TYR N . 31192 1 40 . 1 . 1 18 18 GLY H H 1 8.04 0.02 . 1 . . . . A 1001 GLY H . 31192 1 41 . 1 . 1 18 18 GLY C C 13 173.065 0.3 . 1 . . . . A 1001 GLY C . 31192 1 42 . 1 . 1 18 18 GLY CA C 13 43.085 0.3 . 1 . . . . A 1001 GLY CA . 31192 1 43 . 1 . 1 18 18 GLY N N 15 117.1 0.3 . 1 . . . . A 1001 GLY N . 31192 1 44 . 1 . 1 19 19 LYS H H 1 9.08 0.02 . 1 . . . . A 1002 LYS H . 31192 1 45 . 1 . 1 19 19 LYS C C 13 174.015 0.3 . 1 . . . . A 1002 LYS C . 31192 1 46 . 1 . 1 19 19 LYS CA C 13 53.218 0.3 . 1 . . . . A 1002 LYS CA . 31192 1 47 . 1 . 1 19 19 LYS N N 15 126.287 0.3 . 1 . . . . A 1002 LYS N . 31192 1 48 . 1 . 1 20 20 VAL H H 1 7.241 0.02 . 1 . . . . A 1003 VAL H . 31192 1 49 . 1 . 1 20 20 VAL C C 13 171.388 0.3 . 1 . . . . A 1003 VAL C . 31192 1 50 . 1 . 1 20 20 VAL CA C 13 60.473 0.3 . 1 . . . . A 1003 VAL CA . 31192 1 51 . 1 . 1 20 20 VAL N N 15 121.609 0.3 . 1 . . . . A 1003 VAL N . 31192 1 52 . 1 . 1 21 21 GLN H H 1 8.204 0.02 . 1 . . . . A 1004 GLN H . 31192 1 53 . 1 . 1 21 21 GLN C C 13 171.816 0.3 . 1 . . . . A 1004 GLN C . 31192 1 54 . 1 . 1 21 21 GLN CA C 13 51.278 0.3 . 1 . . . . A 1004 GLN CA . 31192 1 55 . 1 . 1 21 21 GLN N N 15 124.259 0.3 . 1 . . . . A 1004 GLN N . 31192 1 56 . 1 . 1 22 22 ILE H H 1 7.834 0.02 . 1 . . . . A 1005 ILE H . 31192 1 57 . 1 . 1 22 22 ILE C C 13 172.889 0.3 . 1 . . . . A 1005 ILE C . 31192 1 58 . 1 . 1 22 22 ILE CA C 13 57.145 0.3 . 1 . . . . A 1005 ILE CA . 31192 1 59 . 1 . 1 22 22 ILE N N 15 118.928 0.3 . 1 . . . . A 1005 ILE N . 31192 1 60 . 1 . 1 23 23 TYR H H 1 8.552 0.02 . 1 . . . . A 1006 TYR H . 31192 1 61 . 1 . 1 23 23 TYR C C 13 171.759 0.3 . 1 . . . . A 1006 TYR C . 31192 1 62 . 1 . 1 23 23 TYR CA C 13 54.621 0.3 . 1 . . . . A 1006 TYR CA . 31192 1 63 . 1 . 1 23 23 TYR N N 15 128.065 0.3 . 1 . . . . A 1006 TYR N . 31192 1 64 . 1 . 1 24 24 THR H H 1 7.95 0.02 . 1 . . . . A 1007 THR H . 31192 1 65 . 1 . 1 24 24 THR C C 13 170.613 0.3 . 1 . . . . A 1007 THR C . 31192 1 66 . 1 . 1 24 24 THR CA C 13 57.485 0.3 . 1 . . . . A 1007 THR CA . 31192 1 67 . 1 . 1 24 24 THR N N 15 115.85 0.3 . 1 . . . . A 1007 THR N . 31192 1 68 . 1 . 1 25 25 ALA H H 1 7.482 0.02 . 1 . . . . A 1008 ALA H . 31192 1 69 . 1 . 1 25 25 ALA C C 13 174.797 0.3 . 1 . . . . A 1008 ALA C . 31192 1 70 . 1 . 1 25 25 ALA CA C 13 48.078 0.3 . 1 . . . . A 1008 ALA CA . 31192 1 71 . 1 . 1 25 25 ALA N N 15 126.049 0.3 . 1 . . . . A 1008 ALA N . 31192 1 72 . 1 . 1 26 26 ASP H H 1 8.406 0.02 . 1 . . . . A 1009 ASP H . 31192 1 73 . 1 . 1 26 26 ASP C C 13 174.952 0.3 . 1 . . . . A 1009 ASP C . 31192 1 74 . 1 . 1 26 26 ASP CA C 13 50.97 0.3 . 1 . . . . A 1009 ASP CA . 31192 1 75 . 1 . 1 26 26 ASP N N 15 121.888 0.3 . 1 . . . . A 1009 ASP N . 31192 1 76 . 1 . 1 27 27 ILE H H 1 8.203 0.02 . 1 . . . . A 1010 ILE H . 31192 1 77 . 1 . 1 27 27 ILE C C 13 174.467 0.3 . 1 . . . . A 1010 ILE C . 31192 1 78 . 1 . 1 27 27 ILE CA C 13 61.018 0.3 . 1 . . . . A 1010 ILE CA . 31192 1 79 . 1 . 1 27 27 ILE N N 15 123.396 0.3 . 1 . . . . A 1010 ILE N . 31192 1 80 . 1 . 1 28 28 SER H H 1 8.13 0.02 . 1 . . . . A 1011 SER H . 31192 1 81 . 1 . 1 28 28 SER C C 13 172.627 0.3 . 1 . . . . A 1011 SER C . 31192 1 82 . 1 . 1 28 28 SER CA C 13 57.364 0.3 . 1 . . . . A 1011 SER CA . 31192 1 83 . 1 . 1 28 28 SER N N 15 114.922 0.3 . 1 . . . . A 1011 SER N . 31192 1 84 . 1 . 1 29 29 GLU H H 1 7.924 0.02 . 1 . . . . A 1012 GLU H . 31192 1 85 . 1 . 1 29 29 GLU C C 13 173.836 0.3 . 1 . . . . A 1012 GLU C . 31192 1 86 . 1 . 1 29 29 GLU CA C 13 52.602 0.3 . 1 . . . . A 1012 GLU CA . 31192 1 87 . 1 . 1 29 29 GLU N N 15 120.389 0.3 . 1 . . . . A 1012 GLU N . 31192 1 88 . 1 . 1 30 30 ILE H H 1 7.151 0.02 . 1 . . . . A 1013 ILE H . 31192 1 89 . 1 . 1 30 30 ILE C C 13 171.101 0.3 . 1 . . . . A 1013 ILE C . 31192 1 90 . 1 . 1 30 30 ILE CA C 13 55.606 0.3 . 1 . . . . A 1013 ILE CA . 31192 1 91 . 1 . 1 30 30 ILE N N 15 124.809 0.3 . 1 . . . . A 1013 ILE N . 31192 1 92 . 1 . 1 31 31 PRO C C 13 172.287 0.3 . 1 . . . . A 1014 PRO C . 31192 1 93 . 1 . 1 31 31 PRO CA C 13 60.206 0.3 . 1 . . . . A 1014 PRO CA . 31192 1 94 . 1 . 1 32 32 LYS H H 1 8.161 0.02 . 1 . . . . A 1015 LYS H . 31192 1 95 . 1 . 1 32 32 LYS C C 13 173.685 0.3 . 1 . . . . A 1015 LYS C . 31192 1 96 . 1 . 1 32 32 LYS CA C 13 51.465 0.3 . 1 . . . . A 1015 LYS CA . 31192 1 97 . 1 . 1 32 32 LYS N N 15 122.784 0.3 . 1 . . . . A 1015 LYS N . 31192 1 98 . 1 . 1 33 33 CYS H H 1 8.598 0.02 . 1 . . . . A 1016 CYS H . 31192 1 99 . 1 . 1 33 33 CYS C C 13 169.509 0.3 . 1 . . . . A 1016 CYS C . 31192 1 100 . 1 . 1 33 33 CYS CA C 13 54.588 0.3 . 1 . . . . A 1016 CYS CA . 31192 1 101 . 1 . 1 33 33 CYS N N 15 126.113 0.3 . 1 . . . . A 1016 CYS N . 31192 1 102 . 1 . 1 34 34 ASN H H 1 8.369 0.02 . 1 . . . . A 1017 ASN H . 31192 1 103 . 1 . 1 34 34 ASN C C 13 173.485 0.3 . 1 . . . . A 1017 ASN C . 31192 1 104 . 1 . 1 34 34 ASN CA C 13 48.948 0.3 . 1 . . . . A 1017 ASN CA . 31192 1 105 . 1 . 1 34 34 ASN N N 15 113.335 0.3 . 1 . . . . A 1017 ASN N . 31192 1 106 . 1 . 1 35 35 CYS H H 1 9.328 0.02 . 1 . . . . A 1018 CYS H . 31192 1 107 . 1 . 1 35 35 CYS C C 13 171.038 0.3 . 1 . . . . A 1018 CYS C . 31192 1 108 . 1 . 1 35 35 CYS CA C 13 59.117 0.3 . 1 . . . . A 1018 CYS CA . 31192 1 109 . 1 . 1 35 35 CYS N N 15 126.649 0.3 . 1 . . . . A 1018 CYS N . 31192 1 110 . 1 . 1 36 36 LYS H H 1 8.022 0.02 . 1 . . . . A 1019 LYS H . 31192 1 111 . 1 . 1 36 36 LYS C C 13 173.681 0.3 . 1 . . . . A 1019 LYS C . 31192 1 112 . 1 . 1 36 36 LYS CA C 13 49.711 0.3 . 1 . . . . A 1019 LYS CA . 31192 1 113 . 1 . 1 36 36 LYS N N 15 117.877 0.3 . 1 . . . . A 1019 LYS N . 31192 1 114 . 1 . 1 37 37 PRO C C 13 172.801 0.3 . 1 . . . . A 1020 PRO C . 31192 1 115 . 1 . 1 37 37 PRO CA C 13 61.45 0.3 . 1 . . . . A 1020 PRO CA . 31192 1 116 . 1 . 1 38 38 THR H H 1 6.424 0.02 . 1 . . . . A 1021 THR H . 31192 1 117 . 1 . 1 38 38 THR C C 13 172.7 0.3 . 1 . . . . A 1021 THR C . 31192 1 118 . 1 . 1 38 38 THR CA C 13 57.371 0.3 . 1 . . . . A 1021 THR CA . 31192 1 119 . 1 . 1 38 38 THR N N 15 101.506 0.3 . 1 . . . . A 1021 THR N . 31192 1 120 . 1 . 1 39 39 ASP H H 1 7.246 0.02 . 1 . . . . A 1022 ASP H . 31192 1 121 . 1 . 1 39 39 ASP C C 13 172.536 0.3 . 1 . . . . A 1022 ASP C . 31192 1 122 . 1 . 1 39 39 ASP CA C 13 51.677 0.3 . 1 . . . . A 1022 ASP CA . 31192 1 123 . 1 . 1 39 39 ASP N N 15 123.777 0.3 . 1 . . . . A 1022 ASP N . 31192 1 124 . 1 . 1 40 40 GLU H H 1 8.552 0.02 . 1 . . . . A 1023 GLU H . 31192 1 125 . 1 . 1 40 40 GLU C C 13 174.345 0.3 . 1 . . . . A 1023 GLU C . 31192 1 126 . 1 . 1 40 40 GLU CA C 13 55.877 0.3 . 1 . . . . A 1023 GLU CA . 31192 1 127 . 1 . 1 40 40 GLU N N 15 120.584 0.3 . 1 . . . . A 1023 GLU N . 31192 1 128 . 1 . 1 41 41 ASN H H 1 8.472 0.02 . 1 . . . . A 1024 ASN H . 31192 1 129 . 1 . 1 41 41 ASN C C 13 169.326 0.3 . 1 . . . . A 1024 ASN C . 31192 1 130 . 1 . 1 41 41 ASN CA C 13 48.873 0.3 . 1 . . . . A 1024 ASN CA . 31192 1 131 . 1 . 1 41 41 ASN N N 15 117.042 0.3 . 1 . . . . A 1024 ASN N . 31192 1 132 . 1 . 1 42 42 PRO C C 13 174.447 0.3 . 1 . . . . A 1025 PRO C . 31192 1 133 . 1 . 1 42 42 PRO CA C 13 60.739 0.3 . 1 . . . . A 1025 PRO CA . 31192 1 134 . 1 . 1 43 43 CYS H H 1 8.306 0.02 . 1 . . . . A 1026 CYS H . 31192 1 135 . 1 . 1 43 43 CYS C C 13 173.594 0.3 . 1 . . . . A 1026 CYS C . 31192 1 136 . 1 . 1 43 43 CYS CA C 13 55.153 0.3 . 1 . . . . A 1026 CYS CA . 31192 1 137 . 1 . 1 43 43 CYS N N 15 119.228 0.3 . 1 . . . . A 1026 CYS N . 31192 1 138 . 1 . 1 44 44 GLY H H 1 8.397 0.02 . 1 . . . . A 1027 GLY H . 31192 1 139 . 1 . 1 44 44 GLY C C 13 173.733 0.3 . 1 . . . . A 1027 GLY C . 31192 1 140 . 1 . 1 44 44 GLY CA C 13 41.816 0.3 . 1 . . . . A 1027 GLY CA . 31192 1 141 . 1 . 1 44 44 GLY N N 15 105.654 0.3 . 1 . . . . A 1027 GLY N . 31192 1 142 . 1 . 1 45 45 PHE H H 1 8.739 0.02 . 1 . . . . A 1028 PHE H . 31192 1 143 . 1 . 1 45 45 PHE C C 13 173.401 0.3 . 1 . . . . A 1028 PHE C . 31192 1 144 . 1 . 1 45 45 PHE CA C 13 57.951 0.3 . 1 . . . . A 1028 PHE CA . 31192 1 145 . 1 . 1 45 45 PHE N N 15 121.075 0.3 . 1 . . . . A 1028 PHE N . 31192 1 146 . 1 . 1 46 46 ASP H H 1 8.47 0.02 . 1 . . . . A 1029 ASP H . 31192 1 147 . 1 . 1 46 46 ASP C C 13 172.952 0.3 . 1 . . . . A 1029 ASP C . 31192 1 148 . 1 . 1 46 46 ASP CA C 13 50.667 0.3 . 1 . . . . A 1029 ASP CA . 31192 1 149 . 1 . 1 46 46 ASP N N 15 119.101 0.3 . 1 . . . . A 1029 ASP N . 31192 1 150 . 1 . 1 47 47 SER H H 1 7.522 0.02 . 1 . . . . A 1030 SER H . 31192 1 151 . 1 . 1 47 47 SER C C 13 171.943 0.3 . 1 . . . . A 1030 SER C . 31192 1 152 . 1 . 1 47 47 SER CA C 13 55.729 0.3 . 1 . . . . A 1030 SER CA . 31192 1 153 . 1 . 1 47 47 SER N N 15 115.897 0.3 . 1 . . . . A 1030 SER N . 31192 1 154 . 1 . 1 48 48 GLU H H 1 8.609 0.02 . 1 . . . . A 1031 GLU H . 31192 1 155 . 1 . 1 48 48 GLU C C 13 172.099 0.3 . 1 . . . . A 1031 GLU C . 31192 1 156 . 1 . 1 48 48 GLU CA C 13 52.444 0.3 . 1 . . . . A 1031 GLU CA . 31192 1 157 . 1 . 1 48 48 GLU N N 15 119.94 0.3 . 1 . . . . A 1031 GLU N . 31192 1 158 . 1 . 1 49 49 CYS H H 1 7.375 0.02 . 1 . . . . A 1032 CYS H . 31192 1 159 . 1 . 1 49 49 CYS C C 13 175.139 0.3 . 1 . . . . A 1032 CYS C . 31192 1 160 . 1 . 1 49 49 CYS CA C 13 57.475 0.3 . 1 . . . . A 1032 CYS CA . 31192 1 161 . 1 . 1 49 49 CYS N N 15 120.765 0.3 . 1 . . . . A 1032 CYS N . 31192 1 162 . 1 . 1 50 50 LEU H H 1 8.824 0.02 . 1 . . . . A 1033 LEU H . 31192 1 163 . 1 . 1 50 50 LEU C C 13 176.127 0.3 . 1 . . . . A 1033 LEU C . 31192 1 164 . 1 . 1 50 50 LEU CA C 13 54.856 0.3 . 1 . . . . A 1033 LEU CA . 31192 1 165 . 1 . 1 50 50 LEU N N 15 132.055 0.3 . 1 . . . . A 1033 LEU N . 31192 1 166 . 1 . 1 51 51 ASN H H 1 8.336 0.02 . 1 . . . . A 1034 ASN H . 31192 1 167 . 1 . 1 51 51 ASN C C 13 175.309 0.3 . 1 . . . . A 1034 ASN C . 31192 1 168 . 1 . 1 51 51 ASN CA C 13 52.543 0.3 . 1 . . . . A 1034 ASN CA . 31192 1 169 . 1 . 1 51 51 ASN N N 15 119.507 0.3 . 1 . . . . A 1034 ASN N . 31192 1 170 . 1 . 1 52 52 ARG H H 1 7.692 0.02 . 1 . . . . A 1035 ARG H . 31192 1 171 . 1 . 1 52 52 ARG C C 13 177.354 0.3 . 1 . . . . A 1035 ARG C . 31192 1 172 . 1 . 1 52 52 ARG CA C 13 57.227 0.3 . 1 . . . . A 1035 ARG CA . 31192 1 173 . 1 . 1 52 52 ARG N N 15 123.351 0.3 . 1 . . . . A 1035 ARG N . 31192 1 174 . 1 . 1 53 53 MET H H 1 7.974 0.02 . 1 . . . . A 1036 MET H . 31192 1 175 . 1 . 1 53 53 MET C C 13 174.591 0.3 . 1 . . . . A 1036 MET C . 31192 1 176 . 1 . 1 53 53 MET CA C 13 55.553 0.3 . 1 . . . . A 1036 MET CA . 31192 1 177 . 1 . 1 53 53 MET N N 15 117.909 0.3 . 1 . . . . A 1036 MET N . 31192 1 178 . 1 . 1 54 54 LEU H H 1 7.055 0.02 . 1 . . . . A 1037 LEU H . 31192 1 179 . 1 . 1 54 54 LEU C C 13 172.157 0.3 . 1 . . . . A 1037 LEU C . 31192 1 180 . 1 . 1 54 54 LEU CA C 13 50.989 0.3 . 1 . . . . A 1037 LEU CA . 31192 1 181 . 1 . 1 54 54 LEU N N 15 118.152 0.3 . 1 . . . . A 1037 LEU N . 31192 1 182 . 1 . 1 55 55 MET H H 1 7.344 0.02 . 1 . . . . A 1038 MET H . 31192 1 183 . 1 . 1 55 55 MET C C 13 171.315 0.3 . 1 . . . . A 1038 MET C . 31192 1 184 . 1 . 1 55 55 MET CA C 13 53.438 0.3 . 1 . . . . A 1038 MET CA . 31192 1 185 . 1 . 1 55 55 MET N N 15 114.675 0.3 . 1 . . . . A 1038 MET N . 31192 1 186 . 1 . 1 56 56 PHE H H 1 7.925 0.02 . 1 . . . . A 1039 PHE H . 31192 1 187 . 1 . 1 56 56 PHE C C 13 173.111 0.3 . 1 . . . . A 1039 PHE C . 31192 1 188 . 1 . 1 56 56 PHE CA C 13 52.478 0.3 . 1 . . . . A 1039 PHE CA . 31192 1 189 . 1 . 1 56 56 PHE N N 15 117.994 0.3 . 1 . . . . A 1039 PHE N . 31192 1 190 . 1 . 1 57 57 GLU H H 1 7.919 0.02 . 1 . . . . A 1040 GLU H . 31192 1 191 . 1 . 1 57 57 GLU C C 13 174.029 0.3 . 1 . . . . A 1040 GLU C . 31192 1 192 . 1 . 1 57 57 GLU CA C 13 53.95 0.3 . 1 . . . . A 1040 GLU CA . 31192 1 193 . 1 . 1 57 57 GLU N N 15 124.122 0.3 . 1 . . . . A 1040 GLU N . 31192 1 194 . 1 . 1 58 58 CYS H H 1 7.987 0.02 . 1 . . . . A 1041 CYS H . 31192 1 195 . 1 . 1 58 58 CYS C C 13 171.459 0.3 . 1 . . . . A 1041 CYS C . 31192 1 196 . 1 . 1 58 58 CYS CA C 13 58.534 0.3 . 1 . . . . A 1041 CYS CA . 31192 1 197 . 1 . 1 58 58 CYS N N 15 129.208 0.3 . 1 . . . . A 1041 CYS N . 31192 1 198 . 1 . 1 59 59 HIS H H 1 8.57 0.02 . 1 . . . . A 1042 HIS H . 31192 1 199 . 1 . 1 59 59 HIS C C 13 173.163 0.3 . 1 . . . . A 1042 HIS C . 31192 1 200 . 1 . 1 59 59 HIS CA C 13 50.404 0.3 . 1 . . . . A 1042 HIS CA . 31192 1 201 . 1 . 1 59 59 HIS N N 15 121.296 0.3 . 1 . . . . A 1042 HIS N . 31192 1 202 . 1 . 1 60 60 PRO C C 13 176.004 0.3 . 1 . . . . A 1043 PRO C . 31192 1 203 . 1 . 1 60 60 PRO CA C 13 61.492 0.3 . 1 . . . . A 1043 PRO CA . 31192 1 204 . 1 . 1 61 61 GLN H H 1 10.91 0.02 . 1 . . . . A 1044 GLN H . 31192 1 205 . 1 . 1 61 61 GLN C C 13 172.971 0.3 . 1 . . . . A 1044 GLN C . 31192 1 206 . 1 . 1 61 61 GLN CA C 13 53.648 0.3 . 1 . . . . A 1044 GLN CA . 31192 1 207 . 1 . 1 61 61 GLN N N 15 121.069 0.3 . 1 . . . . A 1044 GLN N . 31192 1 208 . 1 . 1 62 62 VAL H H 1 7.831 0.02 . 1 . . . . A 1045 VAL H . 31192 1 209 . 1 . 1 62 62 VAL C C 13 172.867 0.3 . 1 . . . . A 1045 VAL C . 31192 1 210 . 1 . 1 62 62 VAL CA C 13 59.884 0.3 . 1 . . . . A 1045 VAL CA . 31192 1 211 . 1 . 1 62 62 VAL N N 15 118.999 0.3 . 1 . . . . A 1045 VAL N . 31192 1 212 . 1 . 1 63 63 CYS H H 1 8.007 0.02 . 1 . . . . A 1046 CYS H . 31192 1 213 . 1 . 1 63 63 CYS C C 13 174.467 0.3 . 1 . . . . A 1046 CYS C . 31192 1 214 . 1 . 1 63 63 CYS CA C 13 55.361 0.3 . 1 . . . . A 1046 CYS CA . 31192 1 215 . 1 . 1 63 63 CYS N N 15 122.79 0.3 . 1 . . . . A 1046 CYS N . 31192 1 216 . 1 . 1 64 64 PRO C C 13 175.387 0.3 . 1 . . . . A 1047 PRO C . 31192 1 217 . 1 . 1 64 64 PRO CA C 13 61.492 0.3 . 1 . . . . A 1047 PRO CA . 31192 1 218 . 1 . 1 65 65 ALA H H 1 9.458 0.02 . 1 . . . . A 1048 ALA H . 31192 1 219 . 1 . 1 65 65 ALA C C 13 174.915 0.3 . 1 . . . . A 1048 ALA C . 31192 1 220 . 1 . 1 65 65 ALA CA C 13 49.505 0.3 . 1 . . . . A 1048 ALA CA . 31192 1 221 . 1 . 1 65 65 ALA N N 15 124.427 0.3 . 1 . . . . A 1048 ALA N . 31192 1 222 . 1 . 1 66 66 GLY H H 1 7.802 0.02 . 1 . . . . A 1049 GLY H . 31192 1 223 . 1 . 1 66 66 GLY C C 13 173.929 0.3 . 1 . . . . A 1049 GLY C . 31192 1 224 . 1 . 1 66 66 GLY CA C 13 43.903 0.3 . 1 . . . . A 1049 GLY CA . 31192 1 225 . 1 . 1 66 66 GLY N N 15 107.443 0.3 . 1 . . . . A 1049 GLY N . 31192 1 226 . 1 . 1 67 67 GLU H H 1 9.197 0.02 . 1 . . . . A 1050 GLU H . 31192 1 227 . 1 . 1 67 67 GLU C C 13 173.692 0.3 . 1 . . . . A 1050 GLU C . 31192 1 228 . 1 . 1 67 67 GLU CA C 13 54.672 0.3 . 1 . . . . A 1050 GLU CA . 31192 1 229 . 1 . 1 67 67 GLU N N 15 125.991 0.3 . 1 . . . . A 1050 GLU N . 31192 1 230 . 1 . 1 68 68 PHE H H 1 7.838 0.02 . 1 . . . . A 1051 PHE H . 31192 1 231 . 1 . 1 68 68 PHE C C 13 171.97 0.3 . 1 . . . . A 1051 PHE C . 31192 1 232 . 1 . 1 68 68 PHE CA C 13 54.877 0.3 . 1 . . . . A 1051 PHE CA . 31192 1 233 . 1 . 1 68 68 PHE N N 15 118.111 0.3 . 1 . . . . A 1051 PHE N . 31192 1 234 . 1 . 1 69 69 CYS H H 1 7.033 0.02 . 1 . . . . A 1052 CYS H . 31192 1 235 . 1 . 1 69 69 CYS C C 13 175.361 0.3 . 1 . . . . A 1052 CYS C . 31192 1 236 . 1 . 1 69 69 CYS CA C 13 58.724 0.3 . 1 . . . . A 1052 CYS CA . 31192 1 237 . 1 . 1 69 69 CYS N N 15 122.037 0.3 . 1 . . . . A 1052 CYS N . 31192 1 238 . 1 . 1 70 70 GLN H H 1 8.205 0.02 . 1 . . . . A 1053 GLN H . 31192 1 239 . 1 . 1 70 70 GLN C C 13 172.397 0.3 . 1 . . . . A 1053 GLN C . 31192 1 240 . 1 . 1 70 70 GLN CA C 13 52.477 0.3 . 1 . . . . A 1053 GLN CA . 31192 1 241 . 1 . 1 70 70 GLN N N 15 128.812 0.3 . 1 . . . . A 1053 GLN N . 31192 1 242 . 1 . 1 71 71 ASN H H 1 9.909 0.02 . 1 . . . . A 1054 ASN H . 31192 1 243 . 1 . 1 71 71 ASN C C 13 171.526 0.3 . 1 . . . . A 1054 ASN C . 31192 1 244 . 1 . 1 71 71 ASN CA C 13 48.989 0.3 . 1 . . . . A 1054 ASN CA . 31192 1 245 . 1 . 1 71 71 ASN N N 15 126.588 0.3 . 1 . . . . A 1054 ASN N . 31192 1 246 . 1 . 1 72 72 GLN H H 1 7.926 0.02 . 1 . . . . A 1055 GLN H . 31192 1 247 . 1 . 1 72 72 GLN C C 13 173.042 0.3 . 1 . . . . A 1055 GLN C . 31192 1 248 . 1 . 1 72 72 GLN CA C 13 51.935 0.3 . 1 . . . . A 1055 GLN CA . 31192 1 249 . 1 . 1 72 72 GLN N N 15 120.009 0.3 . 1 . . . . A 1055 GLN N . 31192 1 250 . 1 . 1 73 73 CYS H H 1 7.788 0.02 . 1 . . . . A 1056 CYS H . 31192 1 251 . 1 . 1 73 73 CYS C C 13 175.381 0.3 . 1 . . . . A 1056 CYS C . 31192 1 252 . 1 . 1 73 73 CYS CA C 13 58.923 0.3 . 1 . . . . A 1056 CYS CA . 31192 1 253 . 1 . 1 73 73 CYS N N 15 117.485 0.3 . 1 . . . . A 1056 CYS N . 31192 1 254 . 1 . 1 74 74 PHE H H 1 10.555 0.02 . 1 . . . . A 1057 PHE H . 31192 1 255 . 1 . 1 74 74 PHE C C 13 179.385 0.3 . 1 . . . . A 1057 PHE C . 31192 1 256 . 1 . 1 74 74 PHE CA C 13 57.561 0.3 . 1 . . . . A 1057 PHE CA . 31192 1 257 . 1 . 1 74 74 PHE N N 15 119.088 0.3 . 1 . . . . A 1057 PHE N . 31192 1 258 . 1 . 1 75 75 THR H H 1 10.138 0.02 . 1 . . . . A 1058 THR H . 31192 1 259 . 1 . 1 75 75 THR C C 13 173.762 0.3 . 1 . . . . A 1058 THR C . 31192 1 260 . 1 . 1 75 75 THR CA C 13 64.151 0.3 . 1 . . . . A 1058 THR CA . 31192 1 261 . 1 . 1 75 75 THR N N 15 121.34 0.3 . 1 . . . . A 1058 THR N . 31192 1 262 . 1 . 1 76 76 LYS H H 1 7.943 0.02 . 1 . . . . A 1059 LYS H . 31192 1 263 . 1 . 1 76 76 LYS C C 13 172.878 0.3 . 1 . . . . A 1059 LYS C . 31192 1 264 . 1 . 1 76 76 LYS CA C 13 54.816 0.3 . 1 . . . . A 1059 LYS CA . 31192 1 265 . 1 . 1 76 76 LYS N N 15 117.576 0.3 . 1 . . . . A 1059 LYS N . 31192 1 266 . 1 . 1 77 77 ARG H H 1 7.259 0.02 . 1 . . . . A 1060 ARG H . 31192 1 267 . 1 . 1 77 77 ARG C C 13 172.265 0.3 . 1 . . . . A 1060 ARG C . 31192 1 268 . 1 . 1 77 77 ARG CA C 13 53.808 0.3 . 1 . . . . A 1060 ARG CA . 31192 1 269 . 1 . 1 77 77 ARG N N 15 116.499 0.3 . 1 . . . . A 1060 ARG N . 31192 1 270 . 1 . 1 78 78 GLN H H 1 7.646 0.02 . 1 . . . . A 1061 GLN H . 31192 1 271 . 1 . 1 78 78 GLN C C 13 171.637 0.3 . 1 . . . . A 1061 GLN C . 31192 1 272 . 1 . 1 78 78 GLN CA C 13 51.447 0.3 . 1 . . . . A 1061 GLN CA . 31192 1 273 . 1 . 1 78 78 GLN N N 15 119.409 0.3 . 1 . . . . A 1061 GLN N . 31192 1 274 . 1 . 1 79 79 TYR H H 1 7.281 0.02 . 1 . . . . A 1062 TYR H . 31192 1 275 . 1 . 1 79 79 TYR C C 13 172.868 0.3 . 1 . . . . A 1062 TYR C . 31192 1 276 . 1 . 1 79 79 TYR CA C 13 48.51 0.3 . 1 . . . . A 1062 TYR CA . 31192 1 277 . 1 . 1 79 79 TYR N N 15 124.014 0.3 . 1 . . . . A 1062 TYR N . 31192 1 278 . 1 . 1 80 80 PRO C C 13 172.855 0.3 . 1 . . . . A 1063 PRO C . 31192 1 279 . 1 . 1 80 80 PRO CA C 13 59.556 0.3 . 1 . . . . A 1063 PRO CA . 31192 1 280 . 1 . 1 81 81 GLU H H 1 8.656 0.02 . 1 . . . . A 1064 GLU H . 31192 1 281 . 1 . 1 81 81 GLU C C 13 173.843 0.3 . 1 . . . . A 1064 GLU C . 31192 1 282 . 1 . 1 81 81 GLU CA C 13 54.888 0.3 . 1 . . . . A 1064 GLU CA . 31192 1 283 . 1 . 1 81 81 GLU N N 15 123.879 0.3 . 1 . . . . A 1064 GLU N . 31192 1 284 . 1 . 1 82 82 THR H H 1 7.928 0.02 . 1 . . . . A 1065 THR H . 31192 1 285 . 1 . 1 82 82 THR C C 13 171.039 0.3 . 1 . . . . A 1065 THR C . 31192 1 286 . 1 . 1 82 82 THR CA C 13 56.463 0.3 . 1 . . . . A 1065 THR CA . 31192 1 287 . 1 . 1 82 82 THR N N 15 113.337 0.3 . 1 . . . . A 1065 THR N . 31192 1 288 . 1 . 1 83 83 LYS H H 1 8.595 0.02 . 1 . . . . A 1066 LYS H . 31192 1 289 . 1 . 1 83 83 LYS C C 13 170.982 0.3 . 1 . . . . A 1066 LYS C . 31192 1 290 . 1 . 1 83 83 LYS CA C 13 51.841 0.3 . 1 . . . . A 1066 LYS CA . 31192 1 291 . 1 . 1 83 83 LYS N N 15 118.327 0.3 . 1 . . . . A 1066 LYS N . 31192 1 292 . 1 . 1 84 84 ILE H H 1 7.981 0.02 . 1 . . . . A 1067 ILE H . 31192 1 293 . 1 . 1 84 84 ILE C C 13 174.041 0.3 . 1 . . . . A 1067 ILE C . 31192 1 294 . 1 . 1 84 84 ILE CA C 13 57.674 0.3 . 1 . . . . A 1067 ILE CA . 31192 1 295 . 1 . 1 84 84 ILE N N 15 124.44 0.3 . 1 . . . . A 1067 ILE N . 31192 1 296 . 1 . 1 85 85 ILE H H 1 8.537 0.02 . 1 . . . . A 1068 ILE H . 31192 1 297 . 1 . 1 85 85 ILE C C 13 172.001 0.3 . 1 . . . . A 1068 ILE C . 31192 1 298 . 1 . 1 85 85 ILE CA C 13 55.787 0.3 . 1 . . . . A 1068 ILE CA . 31192 1 299 . 1 . 1 85 85 ILE N N 15 120.661 0.3 . 1 . . . . A 1068 ILE N . 31192 1 300 . 1 . 1 86 86 LYS H H 1 8.281 0.02 . 1 . . . . A 1069 LYS H . 31192 1 301 . 1 . 1 86 86 LYS C C 13 173.547 0.3 . 1 . . . . A 1069 LYS C . 31192 1 302 . 1 . 1 86 86 LYS CA C 13 53.804 0.3 . 1 . . . . A 1069 LYS CA . 31192 1 303 . 1 . 1 86 86 LYS N N 15 124.456 0.3 . 1 . . . . A 1069 LYS N . 31192 1 304 . 1 . 1 87 87 THR H H 1 7.626 0.02 . 1 . . . . A 1070 THR H . 31192 1 305 . 1 . 1 87 87 THR C C 13 171.916 0.3 . 1 . . . . A 1070 THR C . 31192 1 306 . 1 . 1 87 87 THR CA C 13 55.808 0.3 . 1 . . . . A 1070 THR CA . 31192 1 307 . 1 . 1 87 87 THR N N 15 115.09 0.3 . 1 . . . . A 1070 THR N . 31192 1 308 . 1 . 1 89 89 GLY C C 13 171.548 0.3 . 1 . . . . A 1072 GLY C . 31192 1 309 . 1 . 1 89 89 GLY CA C 13 42.445 0.3 . 1 . . . . A 1072 GLY CA . 31192 1 310 . 1 . 1 90 90 LYS H H 1 7.024 0.02 . 1 . . . . A 1073 LYS H . 31192 1 311 . 1 . 1 90 90 LYS C C 13 172.52 0.3 . 1 . . . . A 1073 LYS C . 31192 1 312 . 1 . 1 90 90 LYS CA C 13 51.946 0.3 . 1 . . . . A 1073 LYS CA . 31192 1 313 . 1 . 1 90 90 LYS N N 15 116.493 0.3 . 1 . . . . A 1073 LYS N . 31192 1 314 . 1 . 1 91 91 GLY H H 1 8.343 0.02 . 1 . . . . A 1074 GLY H . 31192 1 315 . 1 . 1 91 91 GLY C C 13 171.548 0.3 . 1 . . . . A 1074 GLY C . 31192 1 316 . 1 . 1 91 91 GLY CA C 13 41.887 0.3 . 1 . . . . A 1074 GLY CA . 31192 1 317 . 1 . 1 91 91 GLY N N 15 110.727 0.3 . 1 . . . . A 1074 GLY N . 31192 1 318 . 1 . 1 92 92 TRP H H 1 9.628 0.02 . 1 . . . . A 1075 TRP H . 31192 1 319 . 1 . 1 92 92 TRP C C 13 173.027 0.3 . 1 . . . . A 1075 TRP C . 31192 1 320 . 1 . 1 92 92 TRP CA C 13 53.779 0.3 . 1 . . . . A 1075 TRP CA . 31192 1 321 . 1 . 1 92 92 TRP N N 15 129.931 0.3 . 1 . . . . A 1075 TRP N . 31192 1 322 . 1 . 1 93 93 GLY H H 1 9.532 0.02 . 1 . . . . A 1076 GLY H . 31192 1 323 . 1 . 1 93 93 GLY C C 13 169.171 0.3 . 1 . . . . A 1076 GLY C . 31192 1 324 . 1 . 1 93 93 GLY CA C 13 41.821 0.3 . 1 . . . . A 1076 GLY CA . 31192 1 325 . 1 . 1 93 93 GLY N N 15 113.357 0.3 . 1 . . . . A 1076 GLY N . 31192 1 326 . 1 . 1 94 94 LEU H H 1 8.757 0.02 . 1 . . . . A 1077 LEU H . 31192 1 327 . 1 . 1 94 94 LEU C C 13 172.642 0.3 . 1 . . . . A 1077 LEU C . 31192 1 328 . 1 . 1 94 94 LEU CA C 13 50.602 0.3 . 1 . . . . A 1077 LEU CA . 31192 1 329 . 1 . 1 94 94 LEU N N 15 123.276 0.3 . 1 . . . . A 1077 LEU N . 31192 1 330 . 1 . 1 95 95 VAL C C 13 174.888 0.3 . 1 . . . . A 1078 VAL C . 31192 1 331 . 1 . 1 95 95 VAL CA C 13 59.105 0.3 . 1 . . . . A 1078 VAL CA . 31192 1 332 . 1 . 1 96 96 ALA H H 1 9.205 0.02 . 1 . . . . A 1079 ALA H . 31192 1 333 . 1 . 1 96 96 ALA C C 13 175.449 0.3 . 1 . . . . A 1079 ALA C . 31192 1 334 . 1 . 1 96 96 ALA CA C 13 50.507 0.3 . 1 . . . . A 1079 ALA CA . 31192 1 335 . 1 . 1 96 96 ALA N N 15 126.916 0.3 . 1 . . . . A 1079 ALA N . 31192 1 336 . 1 . 1 100 100 ILE C C 13 172.757 0.3 . 1 . . . . A 1083 ILE C . 31192 1 337 . 1 . 1 100 100 ILE CA C 13 56.962 0.3 . 1 . . . . A 1083 ILE CA . 31192 1 338 . 1 . 1 101 101 ARG H H 1 9.5 0.02 . 1 . . . . A 1084 ARG H . 31192 1 339 . 1 . 1 101 101 ARG C C 13 172.666 0.3 . 1 . . . . A 1084 ARG C . 31192 1 340 . 1 . 1 101 101 ARG CA C 13 51.754 0.3 . 1 . . . . A 1084 ARG CA . 31192 1 341 . 1 . 1 101 101 ARG N N 15 130.617 0.3 . 1 . . . . A 1084 ARG N . 31192 1 342 . 1 . 1 102 102 LYS H H 1 8.536 0.02 . 1 . . . . A 1085 LYS H . 31192 1 343 . 1 . 1 102 102 LYS C C 13 173.662 0.3 . 1 . . . . A 1085 LYS C . 31192 1 344 . 1 . 1 102 102 LYS CA C 13 56.082 0.3 . 1 . . . . A 1085 LYS CA . 31192 1 345 . 1 . 1 102 102 LYS N N 15 121.566 0.3 . 1 . . . . A 1085 LYS N . 31192 1 346 . 1 . 1 103 103 GLY H H 1 8.365 0.02 . 1 . . . . A 1086 GLY H . 31192 1 347 . 1 . 1 103 103 GLY C C 13 171.432 0.3 . 1 . . . . A 1086 GLY C . 31192 1 348 . 1 . 1 103 103 GLY CA C 13 41.664 0.3 . 1 . . . . A 1086 GLY CA . 31192 1 349 . 1 . 1 103 103 GLY N N 15 115.414 0.3 . 1 . . . . A 1086 GLY N . 31192 1 350 . 1 . 1 104 104 GLU H H 1 8.113 0.02 . 1 . . . . A 1087 GLU H . 31192 1 351 . 1 . 1 104 104 GLU C C 13 173.275 0.3 . 1 . . . . A 1087 GLU C . 31192 1 352 . 1 . 1 104 104 GLU CA C 13 55.537 0.3 . 1 . . . . A 1087 GLU CA . 31192 1 353 . 1 . 1 104 104 GLU N N 15 119.605 0.3 . 1 . . . . A 1087 GLU N . 31192 1 354 . 1 . 1 105 105 PHE H H 1 7.528 0.02 . 1 . . . . A 1088 PHE H . 31192 1 355 . 1 . 1 105 105 PHE C C 13 171.492 0.3 . 1 . . . . A 1088 PHE C . 31192 1 356 . 1 . 1 105 105 PHE CA C 13 54.39 0.3 . 1 . . . . A 1088 PHE CA . 31192 1 357 . 1 . 1 105 105 PHE N N 15 121.788 0.3 . 1 . . . . A 1088 PHE N . 31192 1 358 . 1 . 1 106 106 VAL H H 1 8.569 0.02 . 1 . . . . A 1089 VAL H . 31192 1 359 . 1 . 1 106 106 VAL C C 13 171.711 0.3 . 1 . . . . A 1089 VAL C . 31192 1 360 . 1 . 1 106 106 VAL CA C 13 59.665 0.3 . 1 . . . . A 1089 VAL CA . 31192 1 361 . 1 . 1 106 106 VAL N N 15 126.98 0.3 . 1 . . . . A 1089 VAL N . 31192 1 362 . 1 . 1 107 107 ASN H H 1 6.527 0.02 . 1 . . . . A 1090 ASN H . 31192 1 363 . 1 . 1 107 107 ASN C C 13 168.665 0.3 . 1 . . . . A 1090 ASN C . 31192 1 364 . 1 . 1 107 107 ASN CA C 13 48.86 0.3 . 1 . . . . A 1090 ASN CA . 31192 1 365 . 1 . 1 107 107 ASN N N 15 114.163 0.3 . 1 . . . . A 1090 ASN N . 31192 1 366 . 1 . 1 108 108 GLU C C 13 171.438 0.3 . 1 . . . . A 1091 GLU C . 31192 1 367 . 1 . 1 108 108 GLU CA C 13 50.719 0.3 . 1 . . . . A 1091 GLU CA . 31192 1 368 . 1 . 1 109 109 TYR H H 1 8.492 0.02 . 1 . . . . A 1092 TYR H . 31192 1 369 . 1 . 1 109 109 TYR C C 13 170.768 0.3 . 1 . . . . A 1092 TYR C . 31192 1 370 . 1 . 1 109 109 TYR CA C 13 55.104 0.3 . 1 . . . . A 1092 TYR CA . 31192 1 371 . 1 . 1 109 109 TYR N N 15 131.141 0.3 . 1 . . . . A 1092 TYR N . 31192 1 372 . 1 . 1 110 110 VAL H H 1 5.89 0.02 . 1 . . . . A 1093 VAL H . 31192 1 373 . 1 . 1 110 110 VAL C C 13 172.547 0.3 . 1 . . . . A 1093 VAL C . 31192 1 374 . 1 . 1 110 110 VAL CA C 13 55.357 0.3 . 1 . . . . A 1093 VAL CA . 31192 1 375 . 1 . 1 110 110 VAL N N 15 123.703 0.3 . 1 . . . . A 1093 VAL N . 31192 1 376 . 1 . 1 111 111 GLY H H 1 8.186 0.02 . 1 . . . . A 1094 GLY H . 31192 1 377 . 1 . 1 111 111 GLY C C 13 170.461 0.3 . 1 . . . . A 1094 GLY C . 31192 1 378 . 1 . 1 111 111 GLY CA C 13 43.165 0.3 . 1 . . . . A 1094 GLY CA . 31192 1 379 . 1 . 1 111 111 GLY N N 15 107.253 0.3 . 1 . . . . A 1094 GLY N . 31192 1 380 . 1 . 1 112 112 GLU H H 1 8.309 0.02 . 1 . . . . A 1095 GLU H . 31192 1 381 . 1 . 1 112 112 GLU C C 13 172.571 0.3 . 1 . . . . A 1095 GLU C . 31192 1 382 . 1 . 1 112 112 GLU CA C 13 52.857 0.3 . 1 . . . . A 1095 GLU CA . 31192 1 383 . 1 . 1 112 112 GLU N N 15 120.869 0.3 . 1 . . . . A 1095 GLU N . 31192 1 384 . 1 . 1 113 113 LEU H H 1 8.253 0.02 . 1 . . . . A 1096 LEU H . 31192 1 385 . 1 . 1 113 113 LEU C C 13 171.842 0.3 . 1 . . . . A 1096 LEU C . 31192 1 386 . 1 . 1 113 113 LEU CA C 13 50.862 0.3 . 1 . . . . A 1096 LEU CA . 31192 1 387 . 1 . 1 113 113 LEU N N 15 127.784 0.3 . 1 . . . . A 1096 LEU N . 31192 1 388 . 1 . 1 114 114 ILE H H 1 9.392 0.02 . 1 . . . . A 1097 ILE H . 31192 1 389 . 1 . 1 114 114 ILE C C 13 171.688 0.3 . 1 . . . . A 1097 ILE C . 31192 1 390 . 1 . 1 114 114 ILE CA C 13 55.885 0.3 . 1 . . . . A 1097 ILE CA . 31192 1 391 . 1 . 1 114 114 ILE N N 15 118.412 0.3 . 1 . . . . A 1097 ILE N . 31192 1 392 . 1 . 1 115 115 ASP H H 1 8.267 0.02 . 1 . . . . A 1098 ASP H . 31192 1 393 . 1 . 1 115 115 ASP C C 13 174.069 0.3 . 1 . . . . A 1098 ASP C . 31192 1 394 . 1 . 1 115 115 ASP CA C 13 47.924 0.3 . 1 . . . . A 1098 ASP CA . 31192 1 395 . 1 . 1 115 115 ASP N N 15 119.336 0.3 . 1 . . . . A 1098 ASP N . 31192 1 396 . 1 . 1 116 116 GLU H H 1 8.153 0.02 . 1 . . . . A 1099 GLU H . 31192 1 397 . 1 . 1 116 116 GLU C C 13 175.908 0.3 . 1 . . . . A 1099 GLU C . 31192 1 398 . 1 . 1 116 116 GLU CA C 13 56.773 0.3 . 1 . . . . A 1099 GLU CA . 31192 1 399 . 1 . 1 116 116 GLU N N 15 118.357 0.3 . 1 . . . . A 1099 GLU N . 31192 1 400 . 1 . 1 117 117 GLU H H 1 8.24 0.02 . 1 . . . . A 1100 GLU H . 31192 1 401 . 1 . 1 117 117 GLU C C 13 176.804 0.3 . 1 . . . . A 1100 GLU C . 31192 1 402 . 1 . 1 117 117 GLU CA C 13 56.719 0.3 . 1 . . . . A 1100 GLU CA . 31192 1 403 . 1 . 1 117 117 GLU N N 15 120.475 0.3 . 1 . . . . A 1100 GLU N . 31192 1 404 . 1 . 1 118 118 GLU H H 1 8.503 0.02 . 1 . . . . A 1101 GLU H . 31192 1 405 . 1 . 1 118 118 GLU C C 13 175.388 0.3 . 1 . . . . A 1101 GLU C . 31192 1 406 . 1 . 1 118 118 GLU CA C 13 55.194 0.3 . 1 . . . . A 1101 GLU CA . 31192 1 407 . 1 . 1 118 118 GLU N N 15 123.926 0.3 . 1 . . . . A 1101 GLU N . 31192 1 408 . 1 . 1 119 119 CYS H H 1 8.678 0.02 . 1 . . . . A 1102 CYS H . 31192 1 409 . 1 . 1 119 119 CYS C C 13 173.627 0.3 . 1 . . . . A 1102 CYS C . 31192 1 410 . 1 . 1 119 119 CYS CA C 13 60.135 0.3 . 1 . . . . A 1102 CYS CA . 31192 1 411 . 1 . 1 119 119 CYS N N 15 120.889 0.3 . 1 . . . . A 1102 CYS N . 31192 1 412 . 1 . 1 120 120 MET H H 1 8.394 0.02 . 1 . . . . A 1103 MET H . 31192 1 413 . 1 . 1 120 120 MET C C 13 176.826 0.3 . 1 . . . . A 1103 MET C . 31192 1 414 . 1 . 1 120 120 MET CA C 13 55.215 0.3 . 1 . . . . A 1103 MET CA . 31192 1 415 . 1 . 1 120 120 MET N N 15 116.768 0.3 . 1 . . . . A 1103 MET N . 31192 1 416 . 1 . 1 121 121 ALA H H 1 7.825 0.02 . 1 . . . . A 1104 ALA H . 31192 1 417 . 1 . 1 121 121 ALA C C 13 178.384 0.3 . 1 . . . . A 1104 ALA C . 31192 1 418 . 1 . 1 121 121 ALA CA C 13 52.292 0.3 . 1 . . . . A 1104 ALA CA . 31192 1 419 . 1 . 1 121 121 ALA N N 15 123.663 0.3 . 1 . . . . A 1104 ALA N . 31192 1 420 . 1 . 1 122 122 ARG H H 1 8.34 0.02 . 1 . . . . A 1105 ARG H . 31192 1 421 . 1 . 1 122 122 ARG C C 13 177.915 0.3 . 1 . . . . A 1105 ARG C . 31192 1 422 . 1 . 1 122 122 ARG CA C 13 56.858 0.3 . 1 . . . . A 1105 ARG CA . 31192 1 423 . 1 . 1 122 122 ARG N N 15 120.839 0.3 . 1 . . . . A 1105 ARG N . 31192 1 424 . 1 . 1 123 123 ILE H H 1 8.56 0.02 . 1 . . . . A 1106 ILE H . 31192 1 425 . 1 . 1 123 123 ILE C C 13 174.788 0.3 . 1 . . . . A 1106 ILE C . 31192 1 426 . 1 . 1 123 123 ILE CA C 13 62.94 0.3 . 1 . . . . A 1106 ILE CA . 31192 1 427 . 1 . 1 123 123 ILE N N 15 123.691 0.3 . 1 . . . . A 1106 ILE N . 31192 1 428 . 1 . 1 124 124 LYS H H 1 7.843 0.02 . 1 . . . . A 1107 LYS H . 31192 1 429 . 1 . 1 124 124 LYS C C 13 176.178 0.3 . 1 . . . . A 1107 LYS C . 31192 1 430 . 1 . 1 124 124 LYS CA C 13 56.831 0.3 . 1 . . . . A 1107 LYS CA . 31192 1 431 . 1 . 1 124 124 LYS N N 15 121.357 0.3 . 1 . . . . A 1107 LYS N . 31192 1 432 . 1 . 1 125 125 HIS H H 1 8.048 0.02 . 1 . . . . A 1108 HIS H . 31192 1 433 . 1 . 1 125 125 HIS C C 13 175.594 0.3 . 1 . . . . A 1108 HIS C . 31192 1 434 . 1 . 1 125 125 HIS CA C 13 56.773 0.3 . 1 . . . . A 1108 HIS CA . 31192 1 435 . 1 . 1 125 125 HIS N N 15 118.21 0.3 . 1 . . . . A 1108 HIS N . 31192 1 436 . 1 . 1 126 126 ALA H H 1 8.171 0.02 . 1 . . . . A 1109 ALA H . 31192 1 437 . 1 . 1 126 126 ALA C C 13 177.497 0.3 . 1 . . . . A 1109 ALA C . 31192 1 438 . 1 . 1 126 126 ALA CA C 13 52.364 0.3 . 1 . . . . A 1109 ALA CA . 31192 1 439 . 1 . 1 126 126 ALA N N 15 123.249 0.3 . 1 . . . . A 1109 ALA N . 31192 1 440 . 1 . 1 127 127 HIS H H 1 8.209 0.02 . 1 . . . . A 1110 HIS H . 31192 1 441 . 1 . 1 127 127 HIS C C 13 176.257 0.3 . 1 . . . . A 1110 HIS C . 31192 1 442 . 1 . 1 127 127 HIS CA C 13 55.257 0.3 . 1 . . . . A 1110 HIS CA . 31192 1 443 . 1 . 1 127 127 HIS N N 15 116.949 0.3 . 1 . . . . A 1110 HIS N . 31192 1 444 . 1 . 1 128 128 GLU H H 1 7.995 0.02 . 1 . . . . A 1111 GLU H . 31192 1 445 . 1 . 1 128 128 GLU C C 13 174.355 0.3 . 1 . . . . A 1111 GLU C . 31192 1 446 . 1 . 1 128 128 GLU CA C 13 54.787 0.3 . 1 . . . . A 1111 GLU CA . 31192 1 447 . 1 . 1 128 128 GLU N N 15 118.498 0.3 . 1 . . . . A 1111 GLU N . 31192 1 448 . 1 . 1 129 129 ASN H H 1 7.403 0.02 . 1 . . . . A 1112 ASN H . 31192 1 449 . 1 . 1 129 129 ASN C C 13 170.14 0.3 . 1 . . . . A 1112 ASN C . 31192 1 450 . 1 . 1 129 129 ASN CA C 13 50.358 0.3 . 1 . . . . A 1112 ASN CA . 31192 1 451 . 1 . 1 129 129 ASN N N 15 116.19 0.3 . 1 . . . . A 1112 ASN N . 31192 1 452 . 1 . 1 130 130 ASP H H 1 7.705 0.02 . 1 . . . . A 1113 ASP H . 31192 1 453 . 1 . 1 130 130 ASP C C 13 171.963 0.3 . 1 . . . . A 1113 ASP C . 31192 1 454 . 1 . 1 130 130 ASP CA C 13 52.719 0.3 . 1 . . . . A 1113 ASP CA . 31192 1 455 . 1 . 1 130 130 ASP N N 15 117.226 0.3 . 1 . . . . A 1113 ASP N . 31192 1 456 . 1 . 1 131 131 ILE H H 1 8.021 0.02 . 1 . . . . A 1114 ILE H . 31192 1 457 . 1 . 1 131 131 ILE C C 13 173.969 0.3 . 1 . . . . A 1114 ILE C . 31192 1 458 . 1 . 1 131 131 ILE CA C 13 57.852 0.3 . 1 . . . . A 1114 ILE CA . 31192 1 459 . 1 . 1 131 131 ILE N N 15 120.604 0.3 . 1 . . . . A 1114 ILE N . 31192 1 460 . 1 . 1 132 132 THR H H 1 8.059 0.02 . 1 . . . . A 1115 THR H . 31192 1 461 . 1 . 1 132 132 THR C C 13 170.99 0.3 . 1 . . . . A 1115 THR C . 31192 1 462 . 1 . 1 132 132 THR CA C 13 59.459 0.3 . 1 . . . . A 1115 THR CA . 31192 1 463 . 1 . 1 132 132 THR N N 15 117.983 0.3 . 1 . . . . A 1115 THR N . 31192 1 464 . 1 . 1 133 133 HIS H H 1 6.962 0.02 . 1 . . . . A 1116 HIS H . 31192 1 465 . 1 . 1 133 133 HIS C C 13 170.156 0.3 . 1 . . . . A 1116 HIS C . 31192 1 466 . 1 . 1 133 133 HIS CA C 13 52.188 0.3 . 1 . . . . A 1116 HIS CA . 31192 1 467 . 1 . 1 133 133 HIS N N 15 121.757 0.3 . 1 . . . . A 1116 HIS N . 31192 1 468 . 1 . 1 134 134 PHE H H 1 7.822 0.02 . 1 . . . . A 1117 PHE H . 31192 1 469 . 1 . 1 134 134 PHE C C 13 172.443 0.3 . 1 . . . . A 1117 PHE C . 31192 1 470 . 1 . 1 134 134 PHE CA C 13 54.775 0.3 . 1 . . . . A 1117 PHE CA . 31192 1 471 . 1 . 1 134 134 PHE N N 15 119.811 0.3 . 1 . . . . A 1117 PHE N . 31192 1 472 . 1 . 1 135 135 TYR H H 1 9.165 0.02 . 1 . . . . A 1118 TYR H . 31192 1 473 . 1 . 1 135 135 TYR C C 13 175.686 0.3 . 1 . . . . A 1118 TYR C . 31192 1 474 . 1 . 1 135 135 TYR CA C 13 53.638 0.3 . 1 . . . . A 1118 TYR CA . 31192 1 475 . 1 . 1 135 135 TYR N N 15 118.607 0.3 . 1 . . . . A 1118 TYR N . 31192 1 476 . 1 . 1 136 136 MET H H 1 8.245 0.02 . 1 . . . . A 1119 MET H . 31192 1 477 . 1 . 1 136 136 MET C C 13 173.188 0.3 . 1 . . . . A 1119 MET C . 31192 1 478 . 1 . 1 136 136 MET CA C 13 52.257 0.3 . 1 . . . . A 1119 MET CA . 31192 1 479 . 1 . 1 136 136 MET N N 15 124.777 0.3 . 1 . . . . A 1119 MET N . 31192 1 480 . 1 . 1 137 137 LEU H H 1 10.385 0.02 . 1 . . . . A 1120 LEU H . 31192 1 481 . 1 . 1 137 137 LEU C C 13 172.858 0.3 . 1 . . . . A 1120 LEU C . 31192 1 482 . 1 . 1 137 137 LEU CA C 13 52.584 0.3 . 1 . . . . A 1120 LEU CA . 31192 1 483 . 1 . 1 137 137 LEU N N 15 130.296 0.3 . 1 . . . . A 1120 LEU N . 31192 1 484 . 1 . 1 138 138 THR H H 1 8.937 0.02 . 1 . . . . A 1121 THR H . 31192 1 485 . 1 . 1 138 138 THR C C 13 171.421 0.3 . 1 . . . . A 1121 THR C . 31192 1 486 . 1 . 1 138 138 THR CA C 13 61.596 0.3 . 1 . . . . A 1121 THR CA . 31192 1 487 . 1 . 1 138 138 THR N N 15 125.564 0.3 . 1 . . . . A 1121 THR N . 31192 1 488 . 1 . 1 139 139 ILE H H 1 8.64 0.02 . 1 . . . . A 1122 ILE H . 31192 1 489 . 1 . 1 139 139 ILE C C 13 172.151 0.3 . 1 . . . . A 1122 ILE C . 31192 1 490 . 1 . 1 139 139 ILE CA C 13 59.873 0.3 . 1 . . . . A 1122 ILE CA . 31192 1 491 . 1 . 1 139 139 ILE N N 15 124.014 0.3 . 1 . . . . A 1122 ILE N . 31192 1 492 . 1 . 1 140 140 ASP H H 1 8.416 0.02 . 1 . . . . A 1123 ASP H . 31192 1 493 . 1 . 1 140 140 ASP C C 13 172.899 0.3 . 1 . . . . A 1123 ASP C . 31192 1 494 . 1 . 1 140 140 ASP CA C 13 49.839 0.3 . 1 . . . . A 1123 ASP CA . 31192 1 495 . 1 . 1 140 140 ASP N N 15 119.228 0.3 . 1 . . . . A 1123 ASP N . 31192 1 496 . 1 . 1 141 141 LYS H H 1 8.315 0.02 . 1 . . . . A 1124 LYS H . 31192 1 497 . 1 . 1 141 141 LYS C C 13 173.617 0.3 . 1 . . . . A 1124 LYS C . 31192 1 498 . 1 . 1 141 141 LYS CA C 13 55.459 0.3 . 1 . . . . A 1124 LYS CA . 31192 1 499 . 1 . 1 141 141 LYS N N 15 115.323 0.3 . 1 . . . . A 1124 LYS N . 31192 1 500 . 1 . 1 142 142 ASP H H 1 8.456 0.02 . 1 . . . . A 1125 ASP H . 31192 1 501 . 1 . 1 142 142 ASP C C 13 172.915 0.3 . 1 . . . . A 1125 ASP C . 31192 1 502 . 1 . 1 142 142 ASP CA C 13 51.504 0.3 . 1 . . . . A 1125 ASP CA . 31192 1 503 . 1 . 1 142 142 ASP N N 15 116.267 0.3 . 1 . . . . A 1125 ASP N . 31192 1 504 . 1 . 1 143 143 ARG H H 1 7.79 0.02 . 1 . . . . A 1126 ARG H . 31192 1 505 . 1 . 1 143 143 ARG C C 13 170.421 0.3 . 1 . . . . A 1126 ARG C . 31192 1 506 . 1 . 1 143 143 ARG CA C 13 52.924 0.3 . 1 . . . . A 1126 ARG CA . 31192 1 507 . 1 . 1 143 143 ARG N N 15 119.79 0.3 . 1 . . . . A 1126 ARG N . 31192 1 508 . 1 . 1 144 144 ILE H H 1 9.412 0.02 . 1 . . . . A 1127 ILE H . 31192 1 509 . 1 . 1 144 144 ILE C C 13 171.058 0.3 . 1 . . . . A 1127 ILE C . 31192 1 510 . 1 . 1 144 144 ILE CA C 13 57.338 0.3 . 1 . . . . A 1127 ILE CA . 31192 1 511 . 1 . 1 144 144 ILE N N 15 126.803 0.3 . 1 . . . . A 1127 ILE N . 31192 1 512 . 1 . 1 145 145 ILE H H 1 9.133 0.02 . 1 . . . . A 1128 ILE H . 31192 1 513 . 1 . 1 145 145 ILE C C 13 172.354 0.3 . 1 . . . . A 1128 ILE C . 31192 1 514 . 1 . 1 145 145 ILE CA C 13 58.229 0.3 . 1 . . . . A 1128 ILE CA . 31192 1 515 . 1 . 1 145 145 ILE N N 15 126.326 0.3 . 1 . . . . A 1128 ILE N . 31192 1 516 . 1 . 1 146 146 ASP H H 1 9.397 0.02 . 1 . . . . A 1129 ASP H . 31192 1 517 . 1 . 1 146 146 ASP C C 13 173.707 0.3 . 1 . . . . A 1129 ASP C . 31192 1 518 . 1 . 1 146 146 ASP CA C 13 49.651 0.3 . 1 . . . . A 1129 ASP CA . 31192 1 519 . 1 . 1 146 146 ASP N N 15 126.086 0.3 . 1 . . . . A 1129 ASP N . 31192 1 520 . 1 . 1 147 147 ALA H H 1 8.202 0.02 . 1 . . . . A 1130 ALA H . 31192 1 521 . 1 . 1 147 147 ALA C C 13 174.211 0.3 . 1 . . . . A 1130 ALA C . 31192 1 522 . 1 . 1 147 147 ALA CA C 13 46.815 0.3 . 1 . . . . A 1130 ALA CA . 31192 1 523 . 1 . 1 147 147 ALA N N 15 126.598 0.3 . 1 . . . . A 1130 ALA N . 31192 1 524 . 1 . 1 148 148 GLY H H 1 8.789 0.02 . 1 . . . . A 1131 GLY H . 31192 1 525 . 1 . 1 148 148 GLY C C 13 171.84 0.3 . 1 . . . . A 1131 GLY C . 31192 1 526 . 1 . 1 148 148 GLY CA C 13 44.677 0.3 . 1 . . . . A 1131 GLY CA . 31192 1 527 . 1 . 1 148 148 GLY N N 15 108.761 0.3 . 1 . . . . A 1131 GLY N . 31192 1 528 . 1 . 1 149 149 PRO C C 13 175.214 0.3 . 1 . . . . A 1132 PRO C . 31192 1 529 . 1 . 1 149 149 PRO CA C 13 60.68 0.3 . 1 . . . . A 1132 PRO CA . 31192 1 530 . 1 . 1 150 150 LYS H H 1 6.633 0.02 . 1 . . . . A 1133 LYS H . 31192 1 531 . 1 . 1 150 150 LYS C C 13 170.079 0.3 . 1 . . . . A 1133 LYS C . 31192 1 532 . 1 . 1 150 150 LYS CA C 13 50.694 0.3 . 1 . . . . A 1133 LYS CA . 31192 1 533 . 1 . 1 150 150 LYS N N 15 114.577 0.3 . 1 . . . . A 1133 LYS N . 31192 1 534 . 1 . 1 151 151 GLY H H 1 8.006 0.02 . 1 . . . . A 1134 GLY H . 31192 1 535 . 1 . 1 151 151 GLY C C 13 168.679 0.3 . 1 . . . . A 1134 GLY C . 31192 1 536 . 1 . 1 151 151 GLY CA C 13 42.524 0.3 . 1 . . . . A 1134 GLY CA . 31192 1 537 . 1 . 1 151 151 GLY N N 15 104.117 0.3 . 1 . . . . A 1134 GLY N . 31192 1 538 . 1 . 1 152 152 ASN H H 1 8.571 0.02 . 1 . . . . A 1135 ASN H . 31192 1 539 . 1 . 1 152 152 ASN C C 13 173.6 0.3 . 1 . . . . A 1135 ASN C . 31192 1 540 . 1 . 1 152 152 ASN CA C 13 47.828 0.3 . 1 . . . . A 1135 ASN CA . 31192 1 541 . 1 . 1 152 152 ASN N N 15 122.559 0.3 . 1 . . . . A 1135 ASN N . 31192 1 542 . 1 . 1 153 153 TYR H H 1 7.762 0.02 . 1 . . . . A 1136 TYR H . 31192 1 543 . 1 . 1 153 153 TYR C C 13 175.335 0.3 . 1 . . . . A 1136 TYR C . 31192 1 544 . 1 . 1 153 153 TYR CA C 13 58.367 0.3 . 1 . . . . A 1136 TYR CA . 31192 1 545 . 1 . 1 153 153 TYR N N 15 112.544 0.3 . 1 . . . . A 1136 TYR N . 31192 1 546 . 1 . 1 154 154 SER H H 1 8.162 0.02 . 1 . . . . A 1137 SER H . 31192 1 547 . 1 . 1 154 154 SER C C 13 172.35 0.3 . 1 . . . . A 1137 SER C . 31192 1 548 . 1 . 1 154 154 SER CA C 13 58.873 0.3 . 1 . . . . A 1137 SER CA . 31192 1 549 . 1 . 1 154 154 SER N N 15 113.295 0.3 . 1 . . . . A 1137 SER N . 31192 1 550 . 1 . 1 155 155 ARG H H 1 6.841 0.02 . 1 . . . . A 1138 ARG H . 31192 1 551 . 1 . 1 155 155 ARG C C 13 173.355 0.3 . 1 . . . . A 1138 ARG C . 31192 1 552 . 1 . 1 155 155 ARG CA C 13 54.345 0.3 . 1 . . . . A 1138 ARG CA . 31192 1 553 . 1 . 1 155 155 ARG N N 15 119.784 0.3 . 1 . . . . A 1138 ARG N . 31192 1 554 . 1 . 1 156 156 PHE H H 1 7.706 0.02 . 1 . . . . A 1139 PHE H . 31192 1 555 . 1 . 1 156 156 PHE C C 13 170.44 0.3 . 1 . . . . A 1139 PHE C . 31192 1 556 . 1 . 1 156 156 PHE CA C 13 56.879 0.3 . 1 . . . . A 1139 PHE CA . 31192 1 557 . 1 . 1 156 156 PHE N N 15 115.789 0.3 . 1 . . . . A 1139 PHE N . 31192 1 558 . 1 . 1 157 157 MET H H 1 7.613 0.02 . 1 . . . . A 1140 MET H . 31192 1 559 . 1 . 1 157 157 MET C C 13 174.389 0.3 . 1 . . . . A 1140 MET C . 31192 1 560 . 1 . 1 157 157 MET CA C 13 54.537 0.3 . 1 . . . . A 1140 MET CA . 31192 1 561 . 1 . 1 157 157 MET N N 15 115.306 0.3 . 1 . . . . A 1140 MET N . 31192 1 562 . 1 . 1 158 158 ASN H H 1 9.436 0.02 . 1 . . . . A 1141 ASN H . 31192 1 563 . 1 . 1 158 158 ASN C C 13 169.553 0.3 . 1 . . . . A 1141 ASN C . 31192 1 564 . 1 . 1 158 158 ASN CA C 13 50.4 0.3 . 1 . . . . A 1141 ASN CA . 31192 1 565 . 1 . 1 158 158 ASN N N 15 125.578 0.3 . 1 . . . . A 1141 ASN N . 31192 1 566 . 1 . 1 159 159 HIS H H 1 9.312 0.02 . 1 . . . . A 1142 HIS H . 31192 1 567 . 1 . 1 159 159 HIS C C 13 177.654 0.3 . 1 . . . . A 1142 HIS C . 31192 1 568 . 1 . 1 159 159 HIS CA C 13 53.459 0.3 . 1 . . . . A 1142 HIS CA . 31192 1 569 . 1 . 1 159 159 HIS N N 15 118.999 0.3 . 1 . . . . A 1142 HIS N . 31192 1 570 . 1 . 1 160 160 SER H H 1 6.673 0.02 . 1 . . . . A 1143 SER H . 31192 1 571 . 1 . 1 160 160 SER C C 13 168.821 0.3 . 1 . . . . A 1143 SER C . 31192 1 572 . 1 . 1 160 160 SER CA C 13 52.954 0.3 . 1 . . . . A 1143 SER CA . 31192 1 573 . 1 . 1 160 160 SER N N 15 119.489 0.3 . 1 . . . . A 1143 SER N . 31192 1 574 . 1 . 1 161 161 CYS H H 1 8.766 0.02 . 1 . . . . A 1144 CYS H . 31192 1 575 . 1 . 1 161 161 CYS C C 13 173.366 0.3 . 1 . . . . A 1144 CYS C . 31192 1 576 . 1 . 1 161 161 CYS CA C 13 59.293 0.3 . 1 . . . . A 1144 CYS CA . 31192 1 577 . 1 . 1 161 161 CYS N N 15 128.126 0.3 . 1 . . . . A 1144 CYS N . 31192 1 578 . 1 . 1 162 162 GLN H H 1 8.295 0.02 . 1 . . . . A 1145 GLN H . 31192 1 579 . 1 . 1 162 162 GLN C C 13 169.109 0.3 . 1 . . . . A 1145 GLN C . 31192 1 580 . 1 . 1 162 162 GLN CA C 13 49.869 0.3 . 1 . . . . A 1145 GLN CA . 31192 1 581 . 1 . 1 162 162 GLN N N 15 121.019 0.3 . 1 . . . . A 1145 GLN N . 31192 1 582 . 1 . 1 163 163 PRO C C 13 173.689 0.3 . 1 . . . . A 1146 PRO C . 31192 1 583 . 1 . 1 163 163 PRO CA C 13 59.61 0.3 . 1 . . . . A 1146 PRO CA . 31192 1 584 . 1 . 1 164 164 ASN H H 1 7.307 0.02 . 1 . . . . A 1147 ASN H . 31192 1 585 . 1 . 1 164 164 ASN C C 13 173.091 0.3 . 1 . . . . A 1147 ASN C . 31192 1 586 . 1 . 1 164 164 ASN CA C 13 49.131 0.3 . 1 . . . . A 1147 ASN CA . 31192 1 587 . 1 . 1 164 164 ASN N N 15 112.13 0.3 . 1 . . . . A 1147 ASN N . 31192 1 588 . 1 . 1 165 165 CYS H H 1 8.411 0.02 . 1 . . . . A 1148 CYS H . 31192 1 589 . 1 . 1 165 165 CYS C C 13 170.767 0.3 . 1 . . . . A 1148 CYS C . 31192 1 590 . 1 . 1 165 165 CYS CA C 13 55.077 0.3 . 1 . . . . A 1148 CYS CA . 31192 1 591 . 1 . 1 165 165 CYS N N 15 118.338 0.3 . 1 . . . . A 1148 CYS N . 31192 1 592 . 1 . 1 166 166 GLU H H 1 9.31 0.02 . 1 . . . . A 1149 GLU H . 31192 1 593 . 1 . 1 166 166 GLU C C 13 172.017 0.3 . 1 . . . . A 1149 GLU C . 31192 1 594 . 1 . 1 166 166 GLU CA C 13 50.373 0.3 . 1 . . . . A 1149 GLU CA . 31192 1 595 . 1 . 1 166 166 GLU N N 15 118.177 0.3 . 1 . . . . A 1149 GLU N . 31192 1 596 . 1 . 1 167 167 THR H H 1 8.697 0.02 . 1 . . . . A 1150 THR H . 31192 1 597 . 1 . 1 167 167 THR C C 13 172.797 0.3 . 1 . . . . A 1150 THR C . 31192 1 598 . 1 . 1 167 167 THR CA C 13 55.78 0.3 . 1 . . . . A 1150 THR CA . 31192 1 599 . 1 . 1 167 167 THR N N 15 112.895 0.3 . 1 . . . . A 1150 THR N . 31192 1 600 . 1 . 1 168 168 LEU H H 1 9.355 0.02 . 1 . . . . A 1151 LEU H . 31192 1 601 . 1 . 1 168 168 LEU C C 13 173.815 0.3 . 1 . . . . A 1151 LEU C . 31192 1 602 . 1 . 1 168 168 LEU CA C 13 51.076 0.3 . 1 . . . . A 1151 LEU CA . 31192 1 603 . 1 . 1 168 168 LEU N N 15 123.679 0.3 . 1 . . . . A 1151 LEU N . 31192 1 604 . 1 . 1 169 169 LYS H H 1 8.631 0.02 . 1 . . . . A 1152 LYS H . 31192 1 605 . 1 . 1 169 169 LYS C C 13 172.922 0.3 . 1 . . . . A 1152 LYS C . 31192 1 606 . 1 . 1 169 169 LYS CA C 13 53.38 0.3 . 1 . . . . A 1152 LYS CA . 31192 1 607 . 1 . 1 169 169 LYS N N 15 123.868 0.3 . 1 . . . . A 1152 LYS N . 31192 1 608 . 1 . 1 170 170 TRP H H 1 9.002 0.02 . 1 . . . . A 1153 TRP H . 31192 1 609 . 1 . 1 170 170 TRP CA C 13 53.222 0.3 . 1 . . . . A 1153 TRP CA . 31192 1 610 . 1 . 1 170 170 TRP N N 15 127.297 0.3 . 1 . . . . A 1153 TRP N . 31192 1 611 . 1 . 1 171 171 THR C C 13 171.986 0.3 . 1 . . . . A 1154 THR C . 31192 1 612 . 1 . 1 171 171 THR CA C 13 59.475 0.3 . 1 . . . . A 1154 THR CA . 31192 1 613 . 1 . 1 172 172 VAL H H 1 9.337 0.02 . 1 . . . . A 1155 VAL H . 31192 1 614 . 1 . 1 172 172 VAL C C 13 172.487 0.3 . 1 . . . . A 1155 VAL C . 31192 1 615 . 1 . 1 172 172 VAL CA C 13 57.922 0.3 . 1 . . . . A 1155 VAL CA . 31192 1 616 . 1 . 1 172 172 VAL N N 15 129.959 0.3 . 1 . . . . A 1155 VAL N . 31192 1 617 . 1 . 1 173 173 ASN H H 1 9.815 0.02 . 1 . . . . A 1156 ASN H . 31192 1 618 . 1 . 1 173 173 ASN C C 13 173.452 0.3 . 1 . . . . A 1156 ASN C . 31192 1 619 . 1 . 1 173 173 ASN CA C 13 51.293 0.3 . 1 . . . . A 1156 ASN CA . 31192 1 620 . 1 . 1 173 173 ASN N N 15 129.364 0.3 . 1 . . . . A 1156 ASN N . 31192 1 621 . 1 . 1 174 174 GLY H H 1 9.183 0.02 . 1 . . . . A 1157 GLY H . 31192 1 622 . 1 . 1 174 174 GLY C C 13 169.748 0.3 . 1 . . . . A 1157 GLY C . 31192 1 623 . 1 . 1 174 174 GLY CA C 13 42.529 0.3 . 1 . . . . A 1157 GLY CA . 31192 1 624 . 1 . 1 174 174 GLY N N 15 104.014 0.3 . 1 . . . . A 1157 GLY N . 31192 1 625 . 1 . 1 175 175 ASP H H 1 7.695 0.02 . 1 . . . . A 1158 ASP H . 31192 1 626 . 1 . 1 175 175 ASP C C 13 172.172 0.3 . 1 . . . . A 1158 ASP C . 31192 1 627 . 1 . 1 175 175 ASP CA C 13 48.8 0.3 . 1 . . . . A 1158 ASP CA . 31192 1 628 . 1 . 1 175 175 ASP N N 15 118.938 0.3 . 1 . . . . A 1158 ASP N . 31192 1 629 . 1 . 1 176 176 THR H H 1 8.982 0.02 . 1 . . . . A 1159 THR H . 31192 1 630 . 1 . 1 176 176 THR C C 13 170.756 0.3 . 1 . . . . A 1159 THR C . 31192 1 631 . 1 . 1 176 176 THR CA C 13 59.916 0.3 . 1 . . . . A 1159 THR CA . 31192 1 632 . 1 . 1 176 176 THR N N 15 119.776 0.3 . 1 . . . . A 1159 THR N . 31192 1 633 . 1 . 1 177 177 ARG H H 1 8.927 0.02 . 1 . . . . A 1160 ARG H . 31192 1 634 . 1 . 1 177 177 ARG C C 13 172.159 0.3 . 1 . . . . A 1160 ARG C . 31192 1 635 . 1 . 1 177 177 ARG CA C 13 50.152 0.3 . 1 . . . . A 1160 ARG CA . 31192 1 636 . 1 . 1 177 177 ARG N N 15 124.315 0.3 . 1 . . . . A 1160 ARG N . 31192 1 637 . 1 . 1 178 178 VAL H H 1 9.353 0.02 . 1 . . . . A 1161 VAL H . 31192 1 638 . 1 . 1 178 178 VAL C C 13 172.951 0.3 . 1 . . . . A 1161 VAL C . 31192 1 639 . 1 . 1 178 178 VAL CA C 13 59.453 0.3 . 1 . . . . A 1161 VAL CA . 31192 1 640 . 1 . 1 178 178 VAL N N 15 121.861 0.3 . 1 . . . . A 1161 VAL N . 31192 1 641 . 1 . 1 179 179 GLY H H 1 9.504 0.02 . 1 . . . . A 1162 GLY H . 31192 1 642 . 1 . 1 179 179 GLY C C 13 168.161 0.3 . 1 . . . . A 1162 GLY C . 31192 1 643 . 1 . 1 179 179 GLY CA C 13 41.377 0.3 . 1 . . . . A 1162 GLY CA . 31192 1 644 . 1 . 1 179 179 GLY N N 15 114.415 0.3 . 1 . . . . A 1162 GLY N . 31192 1 645 . 1 . 1 180 180 LEU H H 1 8.304 0.02 . 1 . . . . A 1163 LEU H . 31192 1 646 . 1 . 1 180 180 LEU C C 13 172.535 0.3 . 1 . . . . A 1163 LEU C . 31192 1 647 . 1 . 1 180 180 LEU CA C 13 49.559 0.3 . 1 . . . . A 1163 LEU CA . 31192 1 648 . 1 . 1 180 180 LEU N N 15 123.307 0.3 . 1 . . . . A 1163 LEU N . 31192 1 649 . 1 . 1 181 181 PHE H H 1 9.054 0.02 . 1 . . . . A 1164 PHE H . 31192 1 650 . 1 . 1 181 181 PHE C C 13 172.952 0.3 . 1 . . . . A 1164 PHE C . 31192 1 651 . 1 . 1 181 181 PHE CA C 13 52.484 0.3 . 1 . . . . A 1164 PHE CA . 31192 1 652 . 1 . 1 181 181 PHE N N 15 120.82 0.3 . 1 . . . . A 1164 PHE N . 31192 1 653 . 1 . 1 182 182 ALA H H 1 8.561 0.02 . 1 . . . . A 1165 ALA H . 31192 1 654 . 1 . 1 182 182 ALA C C 13 178.456 0.3 . 1 . . . . A 1165 ALA C . 31192 1 655 . 1 . 1 182 182 ALA CA C 13 49.625 0.3 . 1 . . . . A 1165 ALA CA . 31192 1 656 . 1 . 1 182 182 ALA N N 15 125.683 0.3 . 1 . . . . A 1165 ALA N . 31192 1 657 . 1 . 1 183 183 VAL H H 1 9.466 0.02 . 1 . . . . A 1166 VAL H . 31192 1 658 . 1 . 1 183 183 VAL C C 13 171.729 0.3 . 1 . . . . A 1166 VAL C . 31192 1 659 . 1 . 1 183 183 VAL CA C 13 58.498 0.3 . 1 . . . . A 1166 VAL CA . 31192 1 660 . 1 . 1 183 183 VAL N N 15 121.348 0.3 . 1 . . . . A 1166 VAL N . 31192 1 661 . 1 . 1 184 184 CYS H H 1 7.915 0.02 . 1 . . . . A 1167 CYS H . 31192 1 662 . 1 . 1 184 184 CYS C C 13 168.317 0.3 . 1 . . . . A 1167 CYS C . 31192 1 663 . 1 . 1 184 184 CYS CA C 13 50.969 0.3 . 1 . . . . A 1167 CYS CA . 31192 1 664 . 1 . 1 184 184 CYS N N 15 116.036 0.3 . 1 . . . . A 1167 CYS N . 31192 1 665 . 1 . 1 185 185 ASP H H 1 8.31 0.02 . 1 . . . . A 1168 ASP H . 31192 1 666 . 1 . 1 185 185 ASP C C 13 174.339 0.3 . 1 . . . . A 1168 ASP C . 31192 1 667 . 1 . 1 185 185 ASP CA C 13 51.895 0.3 . 1 . . . . A 1168 ASP CA . 31192 1 668 . 1 . 1 185 185 ASP N N 15 118.763 0.3 . 1 . . . . A 1168 ASP N . 31192 1 669 . 1 . 1 186 186 ILE H H 1 9.176 0.02 . 1 . . . . A 1169 ILE H . 31192 1 670 . 1 . 1 186 186 ILE C C 13 171.332 0.3 . 1 . . . . A 1169 ILE C . 31192 1 671 . 1 . 1 186 186 ILE CA C 13 55.786 0.3 . 1 . . . . A 1169 ILE CA . 31192 1 672 . 1 . 1 186 186 ILE N N 15 124.661 0.3 . 1 . . . . A 1169 ILE N . 31192 1 673 . 1 . 1 190 190 THR C C 13 171.296 0.3 . 1 . . . . A 1173 THR C . 31192 1 674 . 1 . 1 190 190 THR CA C 13 59.778 0.3 . 1 . . . . A 1173 THR CA . 31192 1 675 . 1 . 1 191 191 GLU H H 1 8.75 0.02 . 1 . . . . A 1174 GLU H . 31192 1 676 . 1 . 1 191 191 GLU C C 13 173.393 0.3 . 1 . . . . A 1174 GLU C . 31192 1 677 . 1 . 1 191 191 GLU CA C 13 54.65 0.3 . 1 . . . . A 1174 GLU CA . 31192 1 678 . 1 . 1 191 191 GLU N N 15 127.199 0.3 . 1 . . . . A 1174 GLU N . 31192 1 679 . 1 . 1 192 192 LEU H H 1 9.119 0.02 . 1 . . . . A 1175 LEU H . 31192 1 680 . 1 . 1 192 192 LEU C C 13 173.142 0.3 . 1 . . . . A 1175 LEU C . 31192 1 681 . 1 . 1 192 192 LEU CA C 13 51.017 0.3 . 1 . . . . A 1175 LEU CA . 31192 1 682 . 1 . 1 192 192 LEU N N 15 129.965 0.3 . 1 . . . . A 1175 LEU N . 31192 1 683 . 1 . 1 193 193 THR H H 1 9.178 0.02 . 1 . . . . A 1176 THR H . 31192 1 684 . 1 . 1 193 193 THR C C 13 170.322 0.3 . 1 . . . . A 1176 THR C . 31192 1 685 . 1 . 1 193 193 THR CA C 13 55.823 0.3 . 1 . . . . A 1176 THR CA . 31192 1 686 . 1 . 1 193 193 THR N N 15 115.953 0.3 . 1 . . . . A 1176 THR N . 31192 1 687 . 1 . 1 194 194 PHE H H 1 8.075 0.02 . 1 . . . . A 1177 PHE H . 31192 1 688 . 1 . 1 194 194 PHE C C 13 169.915 0.3 . 1 . . . . A 1177 PHE C . 31192 1 689 . 1 . 1 194 194 PHE CA C 13 52.704 0.3 . 1 . . . . A 1177 PHE CA . 31192 1 690 . 1 . 1 194 194 PHE N N 15 113.854 0.3 . 1 . . . . A 1177 PHE N . 31192 1 691 . 1 . 1 195 195 ASN H H 1 8.877 0.02 . 1 . . . . A 1178 ASN H . 31192 1 692 . 1 . 1 195 195 ASN C C 13 174.419 0.3 . 1 . . . . A 1178 ASN C . 31192 1 693 . 1 . 1 195 195 ASN CA C 13 48.968 0.3 . 1 . . . . A 1178 ASN CA . 31192 1 694 . 1 . 1 195 195 ASN N N 15 119.051 0.3 . 1 . . . . A 1178 ASN N . 31192 1 695 . 1 . 1 196 196 TYR H H 1 11.251 0.02 . 1 . . . . A 1179 TYR H . 31192 1 696 . 1 . 1 196 196 TYR C C 13 174.089 0.3 . 1 . . . . A 1179 TYR C . 31192 1 697 . 1 . 1 196 196 TYR CA C 13 54.439 0.3 . 1 . . . . A 1179 TYR CA . 31192 1 698 . 1 . 1 196 196 TYR N N 15 129.253 0.3 . 1 . . . . A 1179 TYR N . 31192 1 699 . 1 . 1 197 197 ASN H H 1 8.591 0.02 . 1 . . . . A 1180 ASN H . 31192 1 700 . 1 . 1 197 197 ASN C C 13 172.935 0.3 . 1 . . . . A 1180 ASN C . 31192 1 701 . 1 . 1 197 197 ASN CA C 13 52.413 0.3 . 1 . . . . A 1180 ASN CA . 31192 1 702 . 1 . 1 197 197 ASN N N 15 116.56 0.3 . 1 . . . . A 1180 ASN N . 31192 1 703 . 1 . 1 198 198 LEU H H 1 8.003 0.02 . 1 . . . . A 1181 LEU H . 31192 1 704 . 1 . 1 198 198 LEU C C 13 175.557 0.3 . 1 . . . . A 1181 LEU C . 31192 1 705 . 1 . 1 198 198 LEU CA C 13 52.615 0.3 . 1 . . . . A 1181 LEU CA . 31192 1 706 . 1 . 1 198 198 LEU N N 15 122.931 0.3 . 1 . . . . A 1181 LEU N . 31192 1 707 . 1 . 1 199 199 ASP H H 1 8.668 0.02 . 1 . . . . A 1182 ASP H . 31192 1 708 . 1 . 1 199 199 ASP C C 13 173.678 0.3 . 1 . . . . A 1182 ASP C . 31192 1 709 . 1 . 1 199 199 ASP CA C 13 53.245 0.3 . 1 . . . . A 1182 ASP CA . 31192 1 710 . 1 . 1 199 199 ASP N N 15 117.738 0.3 . 1 . . . . A 1182 ASP N . 31192 1 711 . 1 . 1 200 200 CYS H H 1 8.042 0.02 . 1 . . . . A 1183 CYS H . 31192 1 712 . 1 . 1 200 200 CYS C C 13 171.717 0.3 . 1 . . . . A 1183 CYS C . 31192 1 713 . 1 . 1 200 200 CYS CA C 13 54.771 0.3 . 1 . . . . A 1183 CYS CA . 31192 1 714 . 1 . 1 200 200 CYS N N 15 117.765 0.3 . 1 . . . . A 1183 CYS N . 31192 1 715 . 1 . 1 201 201 LEU H H 1 7.517 0.02 . 1 . . . . A 1184 LEU H . 31192 1 716 . 1 . 1 201 201 LEU C C 13 173.772 0.3 . 1 . . . . A 1184 LEU C . 31192 1 717 . 1 . 1 201 201 LEU CA C 13 51.752 0.3 . 1 . . . . A 1184 LEU CA . 31192 1 718 . 1 . 1 201 201 LEU N N 15 124.299 0.3 . 1 . . . . A 1184 LEU N . 31192 1 719 . 1 . 1 202 202 GLY H H 1 7.932 0.02 . 1 . . . . A 1185 GLY H . 31192 1 720 . 1 . 1 202 202 GLY C C 13 171.727 0.3 . 1 . . . . A 1185 GLY C . 31192 1 721 . 1 . 1 202 202 GLY CA C 13 41.747 0.3 . 1 . . . . A 1185 GLY CA . 31192 1 722 . 1 . 1 202 202 GLY N N 15 108.661 0.3 . 1 . . . . A 1185 GLY N . 31192 1 723 . 1 . 1 203 203 ASN H H 1 7.677 0.02 . 1 . . . . A 1186 ASN H . 31192 1 724 . 1 . 1 203 203 ASN C C 13 173.509 0.3 . 1 . . . . A 1186 ASN C . 31192 1 725 . 1 . 1 203 203 ASN CA C 13 50.462 0.3 . 1 . . . . A 1186 ASN CA . 31192 1 726 . 1 . 1 203 203 ASN N N 15 115.106 0.3 . 1 . . . . A 1186 ASN N . 31192 1 727 . 1 . 1 204 204 GLU H H 1 9.119 0.02 . 1 . . . . A 1187 GLU H . 31192 1 728 . 1 . 1 204 204 GLU C C 13 174.342 0.3 . 1 . . . . A 1187 GLU C . 31192 1 729 . 1 . 1 204 204 GLU CA C 13 56.971 0.3 . 1 . . . . A 1187 GLU CA . 31192 1 730 . 1 . 1 204 204 GLU N N 15 121.062 0.3 . 1 . . . . A 1187 GLU N . 31192 1 731 . 1 . 1 205 205 LYS H H 1 8.343 0.02 . 1 . . . . A 1188 LYS H . 31192 1 732 . 1 . 1 205 205 LYS C C 13 173.609 0.3 . 1 . . . . A 1188 LYS C . 31192 1 733 . 1 . 1 205 205 LYS CA C 13 52.716 0.3 . 1 . . . . A 1188 LYS CA . 31192 1 734 . 1 . 1 205 205 LYS N N 15 117.369 0.3 . 1 . . . . A 1188 LYS N . 31192 1 735 . 1 . 1 206 206 THR H H 1 7.747 0.02 . 1 . . . . A 1189 THR H . 31192 1 736 . 1 . 1 206 206 THR C C 13 170.559 0.3 . 1 . . . . A 1189 THR C . 31192 1 737 . 1 . 1 206 206 THR CA C 13 59.963 0.3 . 1 . . . . A 1189 THR CA . 31192 1 738 . 1 . 1 206 206 THR N N 15 118.614 0.3 . 1 . . . . A 1189 THR N . 31192 1 739 . 1 . 1 207 207 VAL H H 1 8.091 0.02 . 1 . . . . A 1190 VAL H . 31192 1 740 . 1 . 1 207 207 VAL C C 13 172.467 0.3 . 1 . . . . A 1190 VAL C . 31192 1 741 . 1 . 1 207 207 VAL CA C 13 59.506 0.3 . 1 . . . . A 1190 VAL CA . 31192 1 742 . 1 . 1 207 207 VAL N N 15 128.775 0.3 . 1 . . . . A 1190 VAL N . 31192 1 743 . 1 . 1 208 208 CYS H H 1 7.494 0.02 . 1 . . . . A 1191 CYS H . 31192 1 744 . 1 . 1 208 208 CYS C C 13 173.761 0.3 . 1 . . . . A 1191 CYS C . 31192 1 745 . 1 . 1 208 208 CYS CA C 13 56.009 0.3 . 1 . . . . A 1191 CYS CA . 31192 1 746 . 1 . 1 208 208 CYS N N 15 128.141 0.3 . 1 . . . . A 1191 CYS N . 31192 1 747 . 1 . 1 209 209 ARG H H 1 10.533 0.02 . 1 . . . . A 1192 ARG H . 31192 1 748 . 1 . 1 209 209 ARG C C 13 175.046 0.3 . 1 . . . . A 1192 ARG C . 31192 1 749 . 1 . 1 209 209 ARG CA C 13 50.633 0.3 . 1 . . . . A 1192 ARG CA . 31192 1 750 . 1 . 1 209 209 ARG N N 15 130.744 0.3 . 1 . . . . A 1192 ARG N . 31192 1 751 . 1 . 1 210 210 CYS H H 1 9.744 0.02 . 1 . . . . A 1193 CYS H . 31192 1 752 . 1 . 1 210 210 CYS C C 13 174.827 0.3 . 1 . . . . A 1193 CYS C . 31192 1 753 . 1 . 1 210 210 CYS CA C 13 58.906 0.3 . 1 . . . . A 1193 CYS CA . 31192 1 754 . 1 . 1 210 210 CYS N N 15 124.852 0.3 . 1 . . . . A 1193 CYS N . 31192 1 755 . 1 . 1 211 211 GLY H H 1 9.178 0.02 . 1 . . . . A 1194 GLY H . 31192 1 756 . 1 . 1 211 211 GLY C C 13 171.165 0.3 . 1 . . . . A 1194 GLY C . 31192 1 757 . 1 . 1 211 211 GLY CA C 13 42.863 0.3 . 1 . . . . A 1194 GLY CA . 31192 1 758 . 1 . 1 211 211 GLY N N 15 113.783 0.3 . 1 . . . . A 1194 GLY N . 31192 1 759 . 1 . 1 212 212 ALA H H 1 9.166 0.02 . 1 . . . . A 1195 ALA H . 31192 1 760 . 1 . 1 212 212 ALA C C 13 177.251 0.3 . 1 . . . . A 1195 ALA C . 31192 1 761 . 1 . 1 212 212 ALA CA C 13 49.453 0.3 . 1 . . . . A 1195 ALA CA . 31192 1 762 . 1 . 1 212 212 ALA N N 15 127.34 0.3 . 1 . . . . A 1195 ALA N . 31192 1 763 . 1 . 1 214 214 ASN C C 13 171.65 0.3 . 1 . . . . A 1197 ASN C . 31192 1 764 . 1 . 1 214 214 ASN CA C 13 48.848 0.3 . 1 . . . . A 1197 ASN CA . 31192 1 765 . 1 . 1 215 215 CYS H H 1 6.982 0.02 . 1 . . . . A 1198 CYS H . 31192 1 766 . 1 . 1 215 215 CYS C C 13 175.053 0.3 . 1 . . . . A 1198 CYS C . 31192 1 767 . 1 . 1 215 215 CYS CA C 13 55.917 0.3 . 1 . . . . A 1198 CYS CA . 31192 1 768 . 1 . 1 215 215 CYS N N 15 122.05 0.3 . 1 . . . . A 1198 CYS N . 31192 1 769 . 1 . 1 216 216 SER H H 1 9.464 0.02 . 1 . . . . A 1199 SER H . 31192 1 770 . 1 . 1 216 216 SER C C 13 172.87 0.3 . 1 . . . . A 1199 SER C . 31192 1 771 . 1 . 1 216 216 SER CA C 13 56.941 0.3 . 1 . . . . A 1199 SER CA . 31192 1 772 . 1 . 1 216 216 SER N N 15 129.703 0.3 . 1 . . . . A 1199 SER N . 31192 1 773 . 1 . 1 217 217 GLY H H 1 9.84 0.02 . 1 . . . . A 1200 GLY H . 31192 1 774 . 1 . 1 217 217 GLY C C 13 171.05 0.3 . 1 . . . . A 1200 GLY C . 31192 1 775 . 1 . 1 217 217 GLY CA C 13 41.573 0.3 . 1 . . . . A 1200 GLY CA . 31192 1 776 . 1 . 1 217 217 GLY N N 15 116.969 0.3 . 1 . . . . A 1200 GLY N . 31192 1 777 . 1 . 1 218 218 PHE H H 1 7.976 0.02 . 1 . . . . A 1201 PHE H . 31192 1 778 . 1 . 1 218 218 PHE C C 13 170.949 0.3 . 1 . . . . A 1201 PHE C . 31192 1 779 . 1 . 1 218 218 PHE CA C 13 53.421 0.3 . 1 . . . . A 1201 PHE CA . 31192 1 780 . 1 . 1 218 218 PHE N N 15 121.465 0.3 . 1 . . . . A 1201 PHE N . 31192 1 781 . 1 . 1 219 219 LEU H H 1 8.775 0.02 . 1 . . . . A 1202 LEU H . 31192 1 782 . 1 . 1 219 219 LEU C C 13 173.506 0.3 . 1 . . . . A 1202 LEU C . 31192 1 783 . 1 . 1 219 219 LEU CA C 13 51.281 0.3 . 1 . . . . A 1202 LEU CA . 31192 1 784 . 1 . 1 219 219 LEU N N 15 122.399 0.3 . 1 . . . . A 1202 LEU N . 31192 1 785 . 1 . 1 220 220 GLY H H 1 7.119 0.02 . 1 . . . . A 1203 GLY H . 31192 1 786 . 1 . 1 220 220 GLY C C 13 170.533 0.3 . 1 . . . . A 1203 GLY C . 31192 1 787 . 1 . 1 220 220 GLY CA C 13 41.666 0.3 . 1 . . . . A 1203 GLY CA . 31192 1 788 . 1 . 1 220 220 GLY N N 15 109.976 0.3 . 1 . . . . A 1203 GLY N . 31192 1 stop_ save_