data_51637 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51637 _Entry.Title ; 1H-15N chemical shifts of PHDvC5HCH of NSD2 methyltransferase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-09-20 _Entry.Accession_date 2022-09-20 _Entry.Last_release_date 2022-09-20 _Entry.Original_release_date 2022-09-20 _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 _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _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 Andrea Berardi . . . 0000-0002-0193-8194 51637 2 Giovanna Musco . . . 0000-0002-0469-2994 51637 3 Giacomo Quilici . . . 0000-0003-1379-3583 51637 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Biomolecular NMR, Division of Genetics and Cell biology' . 51637 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51637 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 97 51637 '1H chemical shifts' 97 51637 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-04-06 2022-09-20 update BMRB 'update entry citation' 51637 1 . . 2022-11-22 2022-09-20 original author 'original release' 51637 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51637 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36271682 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Nizp1 is a specific NUP98-NSD1 functional interactor that regulates NUP98-NSD1-dependent oncogenic programs ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full 'The FEBS Journal' _Citation.Journal_volume 290 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1782 _Citation.Page_last 1797 _Citation.Year 2022 _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 Andrea Berardi . . . . 51637 1 2 Oronza Botrugno . A. . . 51637 1 3 Giacomo Quilici . . . . 51637 1 4 'Jose Manuel' 'Garcia Manteiga' . . . . 51637 1 5 Angela Bachi . . . . 51637 1 6 Giovanni Tonon . . . . 51637 1 7 Giovanna Musco . . . . 51637 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51637 _Assembly.ID 1 _Assembly.Name 'PH5vC5HCH domain of NSD2 methyltranferase' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 4 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 NSD2_PHDvC5HCH 1 $entity_1 . . yes native no no . . . 51637 1 2 Zn_1 2 $entity_ZN . . no native no no . . . 51637 1 3 Zn_2 2 $entity_ZN . . no native no no . . . 51637 1 4 Zn_3 2 $entity_ZN . . no native no no . . . 51637 1 5 Zn_4 2 $entity_ZN . . no native no no . . . 51637 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 16 16 SG . 2 . 2 ZN 1 1 ZN . . . 1242 CYS SG . . . . ZN ZN 51637 1 2 coordination single . 1 . 1 CYS 19 19 SG . 2 . 2 ZN 1 1 ZN . . . 1245 CYS SG . . . . ZN ZN 51637 1 3 coordination single . 1 . 1 HIS 38 38 NE2 . 2 . 2 ZN 1 1 ZN . . . 1264 CYS SG . . . . ZN ZN 51637 1 4 coordination single . 1 . 1 CYS 41 41 SG . 2 . 2 ZN 1 1 ZN . . . 1267 CYS SG . . . . ZN ZN 51637 1 5 coordination single . 1 . 1 CYS 28 28 SG . 3 . 2 ZN 1 1 ZN . . . 1254 CYS SG . . . . ZN ZN 51637 1 6 coordination single . 1 . 1 CYS 33 33 SG . 3 . 2 ZN 1 1 ZN . . . 1259 CYS SG . . . . ZN ZN 51637 1 7 coordination single . 1 . 1 CYS 54 54 SG . 3 . 2 ZN 1 1 ZN . . . 1280 CYS SG . . . . ZN ZN 51637 1 8 coordination single . 1 . 1 HIS 57 57 NE2 . 3 . 2 ZN 1 1 ZN . . . 1283 CYS SG . . . . ZN ZN 51637 1 9 coordination single . 1 . 1 CYS 59 59 SG . 4 . 2 ZN 1 1 ZN . . . 1285 CYS SG . . . . ZN ZN 51637 1 10 coordination single . 1 . 1 CYS 62 62 SG . 4 . 2 ZN 1 1 ZN . . . 1288 CYS SG . . . . ZN ZN 51637 1 11 coordination single . 1 . 1 CYS 78 78 SG . 4 . 2 ZN 1 1 ZN . . . 1304 CYS SG . . . . ZN ZN 51637 1 12 coordination single . 1 . 1 HIS 81 81 NE2 . 4 . 2 ZN 1 1 ZN . . . 1307 CYS SG . . . . ZN ZN 51637 1 13 coordination single . 1 . 1 CYS 70 70 SG . 5 . 2 ZN 1 1 ZN . . . 1296 CYS SG . . . . ZN ZN 51637 1 14 coordination single . 1 . 1 CYS 73 73 SG . 5 . 2 ZN 1 1 ZN . . . 1299 CYS SG . . . . ZN ZN 51637 1 15 coordination single . 1 . 1 CYS 97 97 SG . 5 . 2 ZN 1 1 ZN . . . 1323 CYS SG . . . . ZN ZN 51637 1 16 coordination single . 1 . 1 HIS 100 100 NE2 . 5 . 2 ZN 1 1 ZN . . . 1326 CYS SG . . . . ZN ZN 51637 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51637 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SRRAKGEGKRQSEDECFRCG DGGQLVLCDRKFCTKAYHLS CLGLGKRPFGKWECPWHHCD VCGKPSTSFCHLCPNSFCKE HQDGTAFSCTPDGRSYCSEH DLGAA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation C1324S _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes Uniprot O96028 . NSD2_HUMAN . . . . . . . . . . . . . . 51637 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 1227 SER . 51637 1 2 1228 ARG . 51637 1 3 1229 ARG . 51637 1 4 1230 ALA . 51637 1 5 1231 LYS . 51637 1 6 1232 GLY . 51637 1 7 1233 GLU . 51637 1 8 1234 GLY . 51637 1 9 1235 LYS . 51637 1 10 1236 ARG . 51637 1 11 1237 GLN . 51637 1 12 1238 SER . 51637 1 13 1239 GLU . 51637 1 14 1240 ASP . 51637 1 15 1241 GLU . 51637 1 16 1242 CYS . 51637 1 17 1243 PHE . 51637 1 18 1244 ARG . 51637 1 19 1245 CYS . 51637 1 20 1246 GLY . 51637 1 21 1247 ASP . 51637 1 22 1248 GLY . 51637 1 23 1249 GLY . 51637 1 24 1250 GLN . 51637 1 25 1251 LEU . 51637 1 26 1252 VAL . 51637 1 27 1253 LEU . 51637 1 28 1254 CYS . 51637 1 29 1255 ASP . 51637 1 30 1256 ARG . 51637 1 31 1257 LYS . 51637 1 32 1258 PHE . 51637 1 33 1259 CYS . 51637 1 34 1260 THR . 51637 1 35 1261 LYS . 51637 1 36 1262 ALA . 51637 1 37 1263 TYR . 51637 1 38 1264 HIS . 51637 1 39 1265 LEU . 51637 1 40 1266 SER . 51637 1 41 1267 CYS . 51637 1 42 1268 LEU . 51637 1 43 1269 GLY . 51637 1 44 1270 LEU . 51637 1 45 1271 GLY . 51637 1 46 1272 LYS . 51637 1 47 1273 ARG . 51637 1 48 1274 PRO . 51637 1 49 1275 PHE . 51637 1 50 1276 GLY . 51637 1 51 1277 LYS . 51637 1 52 1278 TRP . 51637 1 53 1279 GLU . 51637 1 54 1280 CYS . 51637 1 55 1281 PRO . 51637 1 56 1282 TRP . 51637 1 57 1283 HIS . 51637 1 58 1284 HIS . 51637 1 59 1285 CYS . 51637 1 60 1286 ASP . 51637 1 61 1287 VAL . 51637 1 62 1288 CYS . 51637 1 63 1289 GLY . 51637 1 64 1290 LYS . 51637 1 65 1291 PRO . 51637 1 66 1292 SER . 51637 1 67 1293 THR . 51637 1 68 1294 SER . 51637 1 69 1295 PHE . 51637 1 70 1296 CYS . 51637 1 71 1297 HIS . 51637 1 72 1298 LEU . 51637 1 73 1299 CYS . 51637 1 74 1300 PRO . 51637 1 75 1301 ASN . 51637 1 76 1302 SER . 51637 1 77 1303 PHE . 51637 1 78 1304 CYS . 51637 1 79 1305 LYS . 51637 1 80 1306 GLU . 51637 1 81 1307 HIS . 51637 1 82 1308 GLN . 51637 1 83 1309 ASP . 51637 1 84 1310 GLY . 51637 1 85 1311 THR . 51637 1 86 1312 ALA . 51637 1 87 1313 PHE . 51637 1 88 1314 SER . 51637 1 89 1315 CYS . 51637 1 90 1316 THR . 51637 1 91 1317 PRO . 51637 1 92 1318 ASP . 51637 1 93 1319 GLY . 51637 1 94 1320 ARG . 51637 1 95 1321 SER . 51637 1 96 1322 TYR . 51637 1 97 1323 CYS . 51637 1 98 1324 SER . 51637 1 99 1325 GLU . 51637 1 100 1326 HIS . 51637 1 101 1327 ASP . 51637 1 102 1328 LEU . 51637 1 103 1329 GLY . 51637 1 104 1330 ALA . 51637 1 105 1331 ALA . 51637 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 51637 1 . ARG 2 2 51637 1 . ARG 3 3 51637 1 . ALA 4 4 51637 1 . LYS 5 5 51637 1 . GLY 6 6 51637 1 . GLU 7 7 51637 1 . GLY 8 8 51637 1 . LYS 9 9 51637 1 . ARG 10 10 51637 1 . GLN 11 11 51637 1 . SER 12 12 51637 1 . GLU 13 13 51637 1 . ASP 14 14 51637 1 . GLU 15 15 51637 1 . CYS 16 16 51637 1 . PHE 17 17 51637 1 . ARG 18 18 51637 1 . CYS 19 19 51637 1 . GLY 20 20 51637 1 . ASP 21 21 51637 1 . GLY 22 22 51637 1 . GLY 23 23 51637 1 . GLN 24 24 51637 1 . LEU 25 25 51637 1 . VAL 26 26 51637 1 . LEU 27 27 51637 1 . CYS 28 28 51637 1 . ASP 29 29 51637 1 . ARG 30 30 51637 1 . LYS 31 31 51637 1 . PHE 32 32 51637 1 . CYS 33 33 51637 1 . THR 34 34 51637 1 . LYS 35 35 51637 1 . ALA 36 36 51637 1 . TYR 37 37 51637 1 . HIS 38 38 51637 1 . LEU 39 39 51637 1 . SER 40 40 51637 1 . CYS 41 41 51637 1 . LEU 42 42 51637 1 . GLY 43 43 51637 1 . LEU 44 44 51637 1 . GLY 45 45 51637 1 . LYS 46 46 51637 1 . ARG 47 47 51637 1 . PRO 48 48 51637 1 . PHE 49 49 51637 1 . GLY 50 50 51637 1 . LYS 51 51 51637 1 . TRP 52 52 51637 1 . GLU 53 53 51637 1 . CYS 54 54 51637 1 . PRO 55 55 51637 1 . TRP 56 56 51637 1 . HIS 57 57 51637 1 . HIS 58 58 51637 1 . CYS 59 59 51637 1 . ASP 60 60 51637 1 . VAL 61 61 51637 1 . CYS 62 62 51637 1 . GLY 63 63 51637 1 . LYS 64 64 51637 1 . PRO 65 65 51637 1 . SER 66 66 51637 1 . THR 67 67 51637 1 . SER 68 68 51637 1 . PHE 69 69 51637 1 . CYS 70 70 51637 1 . HIS 71 71 51637 1 . LEU 72 72 51637 1 . CYS 73 73 51637 1 . PRO 74 74 51637 1 . ASN 75 75 51637 1 . SER 76 76 51637 1 . PHE 77 77 51637 1 . CYS 78 78 51637 1 . LYS 79 79 51637 1 . GLU 80 80 51637 1 . HIS 81 81 51637 1 . GLN 82 82 51637 1 . ASP 83 83 51637 1 . GLY 84 84 51637 1 . THR 85 85 51637 1 . ALA 86 86 51637 1 . PHE 87 87 51637 1 . SER 88 88 51637 1 . CYS 89 89 51637 1 . THR 90 90 51637 1 . PRO 91 91 51637 1 . ASP 92 92 51637 1 . GLY 93 93 51637 1 . ARG 94 94 51637 1 . SER 95 95 51637 1 . TYR 96 96 51637 1 . CYS 97 97 51637 1 . SER 98 98 51637 1 . GLU 99 99 51637 1 . HIS 100 100 51637 1 . ASP 101 101 51637 1 . LEU 102 102 51637 1 . GLY 103 103 51637 1 . ALA 104 104 51637 1 . ALA 105 105 51637 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 51637 _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 51637 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 51637 2 ZN 'Three letter code' 51637 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 51637 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51637 _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 . . . . . . . . . . . . . 51637 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51637 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pETM11SUMO3 . . . 51637 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 51637 _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 51637 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 51637 ZN [Zn++] SMILES CACTVS 3.341 51637 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 51637 ZN [Zn+2] SMILES ACDLabs 10.04 51637 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 51637 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51637 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 51637 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51637 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 . 51637 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51637 _Sample.ID 1 _Sample.Name '1H 15N sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PHDvC5HCH '[U-99% 15N]' . . 1 $entity_1 . . 0.4 . . mM . . . . 51637 1 2 'Phosphate Buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 51637 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 51637 1 4 Tcep 'natural abundance' . . . . . . 2 . . mM . . . . 51637 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51637 _Sample_condition_list.ID 1 _Sample_condition_list.Name '1H 15N sample' _Sample_condition_list.Details 'Phosphate Buffer 20mM pH 6.3, NaCl 150mM Tcep 2mM' 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 51637 1 pH 6.3 . pH 51637 1 pressure 1 . atm 51637 1 temperature 295 . K 51637 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51637 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51637 1 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 51637 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III' _NMR_spectrometer.Details 'inverse triple-resonance cryoprobe (TCI)' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51637 _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 HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51637 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HSQC' ser . 'Time-domain (raw spectral data)' . . 51637 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 51637 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 1H-15N_NSD2_PHDvC5HCH _Chem_shift_reference.Details 'DSS referenced' 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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51637 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51637 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 51637 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 1H-15N_chemical_shifts _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 HSQC' . . . 51637 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51637 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 3 3 ARG H H 1 8.510 0.000 . 1 . . . . . 1229 ARG H . 51637 1 2 . 1 . 1 3 3 ARG N N 15 123.640 0.000 . 1 . . . . . 1229 ARG N . 51637 1 3 . 1 . 1 4 4 ALA H H 1 8.442 0.000 . 1 . . . . . 1230 ALA H . 51637 1 4 . 1 . 1 4 4 ALA N N 15 126.687 0.000 . 1 . . . . . 1230 ALA N . 51637 1 5 . 1 . 1 5 5 LYS H H 1 8.408 0.000 . 1 . . . . . 1231 LYS H . 51637 1 6 . 1 . 1 5 5 LYS N N 15 121.628 0.000 . 1 . . . . . 1231 LYS N . 51637 1 7 . 1 . 1 6 6 GLY H H 1 8.487 0.000 . 1 . . . . . 1232 GLY H . 51637 1 8 . 1 . 1 6 6 GLY N N 15 110.914 0.000 . 1 . . . . . 1232 GLY N . 51637 1 9 . 1 . 1 7 7 GLU H H 1 8.287 0.000 . 1 . . . . . 1233 GLU H . 51637 1 10 . 1 . 1 7 7 GLU N N 15 121.083 0.000 . 1 . . . . . 1233 GLU N . 51637 1 11 . 1 . 1 8 8 GLY H H 1 8.530 0.000 . 1 . . . . . 1234 GLY H . 51637 1 12 . 1 . 1 8 8 GLY N N 15 110.745 0.000 . 1 . . . . . 1234 GLY N . 51637 1 13 . 1 . 1 9 9 LYS H H 1 8.183 0.000 . 1 . . . . . 1235 LYS H . 51637 1 14 . 1 . 1 9 9 LYS N N 15 121.504 0.000 . 1 . . . . . 1235 LYS N . 51637 1 15 . 1 . 1 10 10 ARG H H 1 8.471 0.000 . 1 . . . . . 1236 ARG H . 51637 1 16 . 1 . 1 10 10 ARG N N 15 123.540 0.000 . 1 . . . . . 1236 ARG N . 51637 1 17 . 1 . 1 11 11 GLN H H 1 8.568 0.000 . 1 . . . . . 1237 GLN H . 51637 1 18 . 1 . 1 11 11 GLN N N 15 123.077 0.000 . 1 . . . . . 1237 GLN N . 51637 1 19 . 1 . 1 12 12 SER H H 1 8.289 0.000 . 1 . . . . . 1238 SER H . 51637 1 20 . 1 . 1 12 12 SER N N 15 117.637 0.000 . 1 . . . . . 1238 SER N . 51637 1 21 . 1 . 1 13 13 GLU H H 1 8.697 0.000 . 1 . . . . . 1239 GLU H . 51637 1 22 . 1 . 1 13 13 GLU N N 15 122.677 0.000 . 1 . . . . . 1239 GLU N . 51637 1 23 . 1 . 1 14 14 ASP H H 1 8.158 0.000 . 1 . . . . . 1240 ASP H . 51637 1 24 . 1 . 1 14 14 ASP N N 15 118.632 0.000 . 1 . . . . . 1240 ASP N . 51637 1 25 . 1 . 1 15 15 GLU H H 1 7.372 0.000 . 1 . . . . . 1241 GLU H . 51637 1 26 . 1 . 1 15 15 GLU N N 15 117.546 0.000 . 1 . . . . . 1241 GLU N . 51637 1 27 . 1 . 1 16 16 CYS H H 1 8.281 0.000 . 1 . . . . . 1242 CYS H . 51637 1 28 . 1 . 1 16 16 CYS N N 15 123.857 0.000 . 1 . . . . . 1242 CYS N . 51637 1 29 . 1 . 1 17 17 PHE H H 1 8.990 0.000 . 1 . . . . . 1243 PHE H . 51637 1 30 . 1 . 1 17 17 PHE N N 15 131.572 0.000 . 1 . . . . . 1243 PHE N . 51637 1 31 . 1 . 1 18 18 ARG H H 1 8.672 0.000 . 1 . . . . . 1244 ARG H . 51637 1 32 . 1 . 1 18 18 ARG N N 15 116.940 0.000 . 1 . . . . . 1244 ARG N . 51637 1 33 . 1 . 1 19 19 CYS H H 1 8.195 0.000 . 1 . . . . . 1245 CYS H . 51637 1 34 . 1 . 1 19 19 CYS N N 15 117.049 0.000 . 1 . . . . . 1245 CYS N . 51637 1 35 . 1 . 1 20 20 GLY H H 1 8.437 0.000 . 1 . . . . . 1246 GLY H . 51637 1 36 . 1 . 1 20 20 GLY N N 15 114.274 0.000 . 1 . . . . . 1246 GLY N . 51637 1 37 . 1 . 1 21 21 ASP H H 1 8.510 0.000 . 1 . . . . . 1247 ASP H . 51637 1 38 . 1 . 1 21 21 ASP N N 15 122.221 0.000 . 1 . . . . . 1247 ASP N . 51637 1 39 . 1 . 1 22 22 GLY H H 1 8.560 0.000 . 1 . . . . . 1248 GLY H . 51637 1 40 . 1 . 1 22 22 GLY N N 15 107.999 0.000 . 1 . . . . . 1248 GLY N . 51637 1 41 . 1 . 1 23 23 GLY H H 1 8.717 0.000 . 1 . . . . . 1249 GLY H . 51637 1 42 . 1 . 1 23 23 GLY N N 15 110.049 0.000 . 1 . . . . . 1249 GLY N . 51637 1 43 . 1 . 1 24 24 GLN H H 1 8.833 0.000 . 1 . . . . . 1250 GLN H . 51637 1 44 . 1 . 1 24 24 GLN N N 15 124.704 0.000 . 1 . . . . . 1250 GLN N . 51637 1 45 . 1 . 1 25 25 LEU H H 1 8.257 0.000 . 1 . . . . . 1251 LEU H . 51637 1 46 . 1 . 1 25 25 LEU N N 15 125.970 0.000 . 1 . . . . . 1251 LEU N . 51637 1 47 . 1 . 1 26 26 VAL H H 1 9.529 0.000 . 1 . . . . . 1252 VAL H . 51637 1 48 . 1 . 1 26 26 VAL N N 15 121.035 0.000 . 1 . . . . . 1252 VAL N . 51637 1 49 . 1 . 1 27 27 LEU H H 1 8.506 0.000 . 1 . . . . . 1253 LEU H . 51637 1 50 . 1 . 1 27 27 LEU N N 15 126.262 0.000 . 1 . . . . . 1253 LEU N . 51637 1 51 . 1 . 1 28 28 CYS H H 1 8.238 0.000 . 1 . . . . . 1254 CYS H . 51637 1 52 . 1 . 1 28 28 CYS N N 15 124.452 0.000 . 1 . . . . . 1254 CYS N . 51637 1 53 . 1 . 1 30 30 ARG H H 1 9.421 0.000 . 1 . . . . . 1256 ARG H . 51637 1 54 . 1 . 1 30 30 ARG N N 15 127.261 0.000 . 1 . . . . . 1256 ARG N . 51637 1 55 . 1 . 1 31 31 LYS H H 1 8.560 0.000 . 1 . . . . . 1257 LYS H . 51637 1 56 . 1 . 1 31 31 LYS N N 15 130.049 0.000 . 1 . . . . . 1257 LYS N . 51637 1 57 . 1 . 1 32 32 PHE H H 1 8.625 0.000 . 1 . . . . . 1258 PHE H . 51637 1 58 . 1 . 1 32 32 PHE N N 15 117.387 0.000 . 1 . . . . . 1258 PHE N . 51637 1 59 . 1 . 1 33 33 CYS H H 1 8.132 0.000 . 1 . . . . . 1259 CYS H . 51637 1 60 . 1 . 1 33 33 CYS N N 15 124.652 0.000 . 1 . . . . . 1259 CYS N . 51637 1 61 . 1 . 1 35 35 LYS H H 1 8.650 0.000 . 1 . . . . . 1261 LYS H . 51637 1 62 . 1 . 1 35 35 LYS N N 15 123.078 0.000 . 1 . . . . . 1261 LYS N . 51637 1 63 . 1 . 1 36 36 ALA H H 1 8.358 0.000 . 1 . . . . . 1262 ALA H . 51637 1 64 . 1 . 1 36 36 ALA N N 15 125.182 0.000 . 1 . . . . . 1262 ALA N . 51637 1 65 . 1 . 1 37 37 TYR H H 1 8.833 0.000 . 1 . . . . . 1263 TYR H . 51637 1 66 . 1 . 1 37 37 TYR N N 15 114.290 0.000 . 1 . . . . . 1263 TYR N . 51637 1 67 . 1 . 1 38 38 HIS H H 1 8.873 0.000 . 1 . . . . . 1264 HIS H . 51637 1 68 . 1 . 1 38 38 HIS N N 15 121.037 0.000 . 1 . . . . . 1264 HIS N . 51637 1 69 . 1 . 1 39 39 LEU H H 1 9.394 0.000 . 1 . . . . . 1265 LEU H . 51637 1 70 . 1 . 1 39 39 LEU N N 15 126.013 0.000 . 1 . . . . . 1265 LEU N . 51637 1 71 . 1 . 1 40 40 SER H H 1 8.778 0.000 . 1 . . . . . 1266 SER H . 51637 1 72 . 1 . 1 40 40 SER N N 15 112.638 0.000 . 1 . . . . . 1266 SER N . 51637 1 73 . 1 . 1 41 41 CYS H H 1 7.195 0.000 . 1 . . . . . 1267 CYS H . 51637 1 74 . 1 . 1 41 41 CYS N N 15 122.586 0.000 . 1 . . . . . 1267 CYS N . 51637 1 75 . 1 . 1 42 42 LEU H H 1 7.558 0.000 . 1 . . . . . 1268 LEU H . 51637 1 76 . 1 . 1 42 42 LEU N N 15 118.924 0.000 . 1 . . . . . 1268 LEU N . 51637 1 77 . 1 . 1 43 43 GLY H H 1 7.827 0.000 . 1 . . . . . 1269 GLY H . 51637 1 78 . 1 . 1 43 43 GLY N N 15 108.370 0.000 . 1 . . . . . 1269 GLY N . 51637 1 79 . 1 . 1 44 44 LEU H H 1 7.484 0.000 . 1 . . . . . 1270 LEU H . 51637 1 80 . 1 . 1 44 44 LEU N N 15 119.110 0.000 . 1 . . . . . 1270 LEU N . 51637 1 81 . 1 . 1 45 45 GLY H H 1 8.726 0.000 . 1 . . . . . 1271 GLY H . 51637 1 82 . 1 . 1 45 45 GLY N N 15 108.645 0.000 . 1 . . . . . 1271 GLY N . 51637 1 83 . 1 . 1 46 46 LYS H H 1 7.360 0.000 . 1 . . . . . 1272 LYS H . 51637 1 84 . 1 . 1 46 46 LYS N N 15 117.511 0.000 . 1 . . . . . 1272 LYS N . 51637 1 85 . 1 . 1 47 47 ARG H H 1 8.764 0.000 . 1 . . . . . 1273 ARG H . 51637 1 86 . 1 . 1 47 47 ARG N N 15 125.240 0.000 . 1 . . . . . 1273 ARG N . 51637 1 87 . 1 . 1 49 49 PHE H H 1 8.380 0.000 . 1 . . . . . 1275 PHE H . 51637 1 88 . 1 . 1 49 49 PHE N N 15 122.673 0.000 . 1 . . . . . 1275 PHE N . 51637 1 89 . 1 . 1 50 50 GLY H H 1 8.184 0.000 . 1 . . . . . 1276 GLY H . 51637 1 90 . 1 . 1 50 50 GLY N N 15 113.549 0.000 . 1 . . . . . 1276 GLY N . 51637 1 91 . 1 . 1 51 51 LYS H H 1 8.222 0.000 . 1 . . . . . 1277 LYS H . 51637 1 92 . 1 . 1 51 51 LYS N N 15 122.041 0.000 . 1 . . . . . 1277 LYS N . 51637 1 93 . 1 . 1 52 52 TRP H H 1 10.218 0.000 . 1 . . . . . 1278 TRP H . 51637 1 94 . 1 . 1 52 52 TRP HE1 H 1 9.918 0.000 . 1 . . . . . 1278 TRP HE1 . 51637 1 95 . 1 . 1 52 52 TRP N N 15 131.283 0.000 . 1 . . . . . 1278 TRP N . 51637 1 96 . 1 . 1 52 52 TRP NE1 N 15 129.704 0.000 . 1 . . . . . 1278 TRP NE1 . 51637 1 97 . 1 . 1 53 53 GLU H H 1 7.672 0.000 . 1 . . . . . 1279 GLU H . 51637 1 98 . 1 . 1 53 53 GLU N N 15 126.236 0.000 . 1 . . . . . 1279 GLU N . 51637 1 99 . 1 . 1 54 54 CYS H H 1 9.368 0.000 . 1 . . . . . 1280 CYS H . 51637 1 100 . 1 . 1 54 54 CYS N N 15 130.495 0.000 . 1 . . . . . 1280 CYS N . 51637 1 101 . 1 . 1 56 56 TRP H H 1 8.424 0.000 . 1 . . . . . 1282 TRP H . 51637 1 102 . 1 . 1 56 56 TRP HE1 H 1 11.294 0.000 . 1 . . . . . 1282 TRP HE1 . 51637 1 103 . 1 . 1 56 56 TRP N N 15 122.724 0.000 . 1 . . . . . 1282 TRP N . 51637 1 104 . 1 . 1 56 56 TRP NE1 N 15 131.108 0.000 . 1 . . . . . 1282 TRP NE1 . 51637 1 105 . 1 . 1 57 57 HIS H H 1 6.760 0.000 . 1 . . . . . 1283 HIS H . 51637 1 106 . 1 . 1 57 57 HIS N N 15 110.229 0.000 . 1 . . . . . 1283 HIS N . 51637 1 107 . 1 . 1 58 58 HIS H H 1 7.342 0.000 . 1 . . . . . 1284 HIS H . 51637 1 108 . 1 . 1 58 58 HIS N N 15 117.982 0.000 . 1 . . . . . 1284 HIS N . 51637 1 109 . 1 . 1 59 59 CYS H H 1 9.492 0.000 . 1 . . . . . 1285 CYS H . 51637 1 110 . 1 . 1 59 59 CYS N N 15 124.466 0.000 . 1 . . . . . 1285 CYS N . 51637 1 111 . 1 . 1 60 60 ASP H H 1 8.927 0.000 . 1 . . . . . 1286 ASP H . 51637 1 112 . 1 . 1 60 60 ASP N N 15 132.887 0.000 . 1 . . . . . 1286 ASP N . 51637 1 113 . 1 . 1 61 61 VAL H H 1 8.958 0.000 . 1 . . . . . 1287 VAL H . 51637 1 114 . 1 . 1 61 61 VAL N N 15 119.796 0.000 . 1 . . . . . 1287 VAL N . 51637 1 115 . 1 . 1 62 62 CYS H H 1 7.714 0.000 . 1 . . . . . 1288 CYS H . 51637 1 116 . 1 . 1 62 62 CYS N N 15 116.504 0.000 . 1 . . . . . 1288 CYS N . 51637 1 117 . 1 . 1 63 63 GLY H H 1 8.793 0.000 . 1 . . . . . 1289 GLY H . 51637 1 118 . 1 . 1 63 63 GLY N N 15 114.426 0.000 . 1 . . . . . 1289 GLY N . 51637 1 119 . 1 . 1 64 64 LYS H H 1 8.626 0.000 . 1 . . . . . 1290 LYS H . 51637 1 120 . 1 . 1 64 64 LYS N N 15 124.554 0.000 . 1 . . . . . 1290 LYS N . 51637 1 121 . 1 . 1 66 66 SER H H 1 7.826 0.000 . 1 . . . . . 1292 SER H . 51637 1 122 . 1 . 1 66 66 SER N N 15 120.539 0.000 . 1 . . . . . 1292 SER N . 51637 1 123 . 1 . 1 67 67 THR H H 1 8.734 0.000 . 1 . . . . . 1293 THR H . 51637 1 124 . 1 . 1 67 67 THR N N 15 111.827 0.000 . 1 . . . . . 1293 THR N . 51637 1 125 . 1 . 1 68 68 SER H H 1 7.712 0.000 . 1 . . . . . 1294 SER H . 51637 1 126 . 1 . 1 68 68 SER N N 15 119.893 0.000 . 1 . . . . . 1294 SER N . 51637 1 127 . 1 . 1 69 69 PHE H H 1 8.670 0.000 . 1 . . . . . 1295 PHE H . 51637 1 128 . 1 . 1 69 69 PHE N N 15 122.686 0.000 . 1 . . . . . 1295 PHE N . 51637 1 129 . 1 . 1 70 70 CYS H H 1 9.081 0.000 . 1 . . . . . 1296 CYS H . 51637 1 130 . 1 . 1 70 70 CYS N N 15 125.824 0.000 . 1 . . . . . 1296 CYS N . 51637 1 131 . 1 . 1 71 71 HIS H H 1 8.918 0.000 . 1 . . . . . 1297 HIS H . 51637 1 132 . 1 . 1 71 71 HIS N N 15 123.877 0.000 . 1 . . . . . 1297 HIS N . 51637 1 133 . 1 . 1 72 72 LEU H H 1 10.019 0.000 . 1 . . . . . 1298 LEU H . 51637 1 134 . 1 . 1 72 72 LEU N N 15 124.343 0.000 . 1 . . . . . 1298 LEU N . 51637 1 135 . 1 . 1 73 73 CYS H H 1 8.347 0.000 . 1 . . . . . 1299 CYS H . 51637 1 136 . 1 . 1 73 73 CYS N N 15 128.177 0.000 . 1 . . . . . 1299 CYS N . 51637 1 137 . 1 . 1 75 75 ASN H H 1 8.693 0.000 . 1 . . . . . 1301 ASN H . 51637 1 138 . 1 . 1 75 75 ASN N N 15 124.429 0.000 . 1 . . . . . 1301 ASN N . 51637 1 139 . 1 . 1 76 76 SER H H 1 8.033 0.000 . 1 . . . . . 1302 SER H . 51637 1 140 . 1 . 1 76 76 SER N N 15 114.082 0.000 . 1 . . . . . 1302 SER N . 51637 1 141 . 1 . 1 77 77 PHE H H 1 8.426 0.000 . 1 . . . . . 1303 PHE H . 51637 1 142 . 1 . 1 77 77 PHE N N 15 115.226 0.000 . 1 . . . . . 1303 PHE N . 51637 1 143 . 1 . 1 78 78 CYS H H 1 9.168 0.000 . 1 . . . . . 1304 CYS H . 51637 1 144 . 1 . 1 78 78 CYS N N 15 119.664 0.000 . 1 . . . . . 1304 CYS N . 51637 1 145 . 1 . 1 79 79 LYS H H 1 8.304 0.000 . 1 . . . . . 1305 LYS H . 51637 1 146 . 1 . 1 79 79 LYS N N 15 119.146 0.000 . 1 . . . . . 1305 LYS N . 51637 1 147 . 1 . 1 80 80 GLU H H 1 8.252 0.000 . 1 . . . . . 1306 GLU H . 51637 1 148 . 1 . 1 80 80 GLU N N 15 119.494 0.000 . 1 . . . . . 1306 GLU N . 51637 1 149 . 1 . 1 81 81 HIS H H 1 7.635 0.000 . 1 . . . . . 1307 HIS H . 51637 1 150 . 1 . 1 81 81 HIS N N 15 117.407 0.000 . 1 . . . . . 1307 HIS N . 51637 1 151 . 1 . 1 82 82 GLN H H 1 7.595 0.000 . 1 . . . . . 1308 GLN H . 51637 1 152 . 1 . 1 82 82 GLN N N 15 119.248 0.000 . 1 . . . . . 1308 GLN N . 51637 1 153 . 1 . 1 83 83 ASP H H 1 7.972 0.000 . 1 . . . . . 1309 ASP H . 51637 1 154 . 1 . 1 83 83 ASP N N 15 120.514 0.000 . 1 . . . . . 1309 ASP N . 51637 1 155 . 1 . 1 84 84 GLY H H 1 8.129 0.000 . 1 . . . . . 1310 GLY H . 51637 1 156 . 1 . 1 84 84 GLY N N 15 109.676 0.000 . 1 . . . . . 1310 GLY N . 51637 1 157 . 1 . 1 85 85 THR H H 1 7.544 0.000 . 1 . . . . . 1311 THR H . 51637 1 158 . 1 . 1 85 85 THR N N 15 113.744 0.000 . 1 . . . . . 1311 THR N . 51637 1 159 . 1 . 1 86 86 ALA H H 1 8.058 0.000 . 1 . . . . . 1312 ALA H . 51637 1 160 . 1 . 1 86 86 ALA N N 15 126.049 0.000 . 1 . . . . . 1312 ALA N . 51637 1 161 . 1 . 1 87 87 PHE H H 1 8.360 0.000 . 1 . . . . . 1313 PHE H . 51637 1 162 . 1 . 1 87 87 PHE N N 15 121.044 0.000 . 1 . . . . . 1313 PHE N . 51637 1 163 . 1 . 1 88 88 SER H H 1 8.575 0.000 . 1 . . . . . 1314 SER H . 51637 1 164 . 1 . 1 88 88 SER N N 15 118.908 0.000 . 1 . . . . . 1314 SER N . 51637 1 165 . 1 . 1 89 89 CYS H H 1 8.579 0.000 . 1 . . . . . 1315 CYS H . 51637 1 166 . 1 . 1 89 89 CYS N N 15 119.847 0.000 . 1 . . . . . 1315 CYS N . 51637 1 167 . 1 . 1 90 90 THR H H 1 9.174 0.000 . 1 . . . . . 1316 THR H . 51637 1 168 . 1 . 1 90 90 THR N N 15 117.982 0.000 . 1 . . . . . 1316 THR N . 51637 1 169 . 1 . 1 92 92 ASP H H 1 7.884 0.000 . 1 . . . . . 1318 ASP H . 51637 1 170 . 1 . 1 92 92 ASP N N 15 111.818 0.000 . 1 . . . . . 1318 ASP N . 51637 1 171 . 1 . 1 93 93 GLY H H 1 8.156 0.000 . 1 . . . . . 1319 GLY H . 51637 1 172 . 1 . 1 93 93 GLY N N 15 108.536 0.000 . 1 . . . . . 1319 GLY N . 51637 1 173 . 1 . 1 94 94 ARG H H 1 7.819 0.000 . 1 . . . . . 1320 ARG H . 51637 1 174 . 1 . 1 94 94 ARG N N 15 121.450 0.000 . 1 . . . . . 1320 ARG N . 51637 1 175 . 1 . 1 96 96 TYR H H 1 9.031 0.000 . 1 . . . . . 1322 TYR H . 51637 1 176 . 1 . 1 96 96 TYR N N 15 120.429 0.000 . 1 . . . . . 1322 TYR N . 51637 1 177 . 1 . 1 97 97 CYS H H 1 10.254 0.000 . 1 . . . . . 1323 CYS H . 51637 1 178 . 1 . 1 97 97 CYS N N 15 126.839 0.000 . 1 . . . . . 1323 CYS N . 51637 1 179 . 1 . 1 98 98 SER H H 1 8.275 0.000 . 1 . . . . . 1324 SER H . 51637 1 180 . 1 . 1 98 98 SER N N 15 114.755 0.000 . 1 . . . . . 1324 SER N . 51637 1 181 . 1 . 1 99 99 GLU H H 1 8.539 0.000 . 1 . . . . . 1325 GLU H . 51637 1 182 . 1 . 1 99 99 GLU N N 15 121.902 0.000 . 1 . . . . . 1325 GLU N . 51637 1 183 . 1 . 1 100 100 HIS H H 1 7.448 0.000 . 1 . . . . . 1326 HIS H . 51637 1 184 . 1 . 1 100 100 HIS N N 15 116.718 0.000 . 1 . . . . . 1326 HIS N . 51637 1 185 . 1 . 1 101 101 ASP H H 1 8.478 0.000 . 1 . . . . . 1327 ASP H . 51637 1 186 . 1 . 1 101 101 ASP N N 15 122.097 0.000 . 1 . . . . . 1327 ASP N . 51637 1 187 . 1 . 1 102 102 LEU H H 1 8.196 0.000 . 1 . . . . . 1328 LEU H . 51637 1 188 . 1 . 1 102 102 LEU N N 15 124.458 0.000 . 1 . . . . . 1328 LEU N . 51637 1 189 . 1 . 1 103 103 GLY H H 1 8.446 0.000 . 1 . . . . . 1329 GLY H . 51637 1 190 . 1 . 1 103 103 GLY N N 15 109.520 0.000 . 1 . . . . . 1329 GLY N . 51637 1 191 . 1 . 1 104 104 ALA H H 1 7.991 0.000 . 1 . . . . . 1330 ALA H . 51637 1 192 . 1 . 1 104 104 ALA N N 15 124.632 0.000 . 1 . . . . . 1330 ALA N . 51637 1 193 . 1 . 1 105 105 ALA H H 1 7.923 0.000 . 1 . . . . . 1331 ALA H . 51637 1 194 . 1 . 1 105 105 ALA N N 15 129.749 0.000 . 1 . . . . . 1331 ALA N . 51637 1 stop_ save_