data_52211 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52211 _Entry.Title ; 1H 15N assignments for the C384A mutant of the C-terminus of UGT1A free form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-11-20 _Entry.Accession_date 2023-11-20 _Entry.Last_release_date 2023-11-20 _Entry.Original_release_date 2023-11-20 _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 . _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 Michael Osborne . J. . . 52211 2 Anamika Sulekha . . . . 52211 3 Biljana Culjkovic-Kraljacic . . . . 52211 4 Jadwiga Gasiorek . . . . 52211 5 Edward Ruediger . . . . 52211 6 Eric Jolicouer . . . . 52211 7 Katherine Borden . L.B. . . 52211 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Borden laboratory; University of Montreal' . 52211 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52211 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 130 52211 '1H chemical shifts' 130 52211 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 . . 2024-01-16 . original BMRB . 52211 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27446 'apo-form of the human C-terminal domain of UDP-Glucuronsyltransferase A1 (UGT1A)' 52211 BMRB 52212 'C384A mutant of the C-terminus of UGT1A in the presence of UM28' 52211 BMRB 52213 'C384A mutant of the C-terminus of UGT1A in the presence of 3E08_20' 52211 BMRB 52214 'C384A mutant of the C-terminus of UGT1A in the presence of 3E08' 52211 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52211 _Citation.ID 1 _Citation.Name 'entry citation' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38043731 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Medicinal Chemistry and NMR Driven Discovery of Novel UDP-glucuronosyltransferase 1A Inhibitors That Overcome Therapeutic Resistance in Cells ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 436 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 168378 _Citation.Page_last 168378 _Citation.Year 2024 _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 Michael Osborne . J. . . 52211 1 2 Anamika Sulekha . . . . 52211 1 3 Biljana Culjkovic-Kraljacic . . . . 52211 1 4 Jadwiga Gasiorek . . . . 52211 1 5 Edward Ruediger . . . . 52211 1 6 Eric Jolicouer . . . . 52211 1 7 Anne Marinier . . . . 52211 1 8 Sarit Assouline . . . . 52211 1 9 Katherine Borden . L.B. . . 52211 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52211 _Assembly.ID 1 _Assembly.Name 'Ct of UGT1A4 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _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 20085.05 _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 'Ct of UGT1A4 monomer' 1 $entity_1 . . yes native no no . . . 52211 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52211 _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 ; GKPLSQEFEAYINASGEHGI VVFSLGSMVSEIPEKKAMAI ADALGKIPQTVLWRYTGTRP SNLANNTILVKWLPQNDLLG HPMTRAFITHAGSHGVYESI ANGVPMVMMPLFGDQMDNAK RMETKGAGVTLNVLEMTSED LENALKAVINDKSYKENIMR LSSLHKD ; _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 167 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'C-terminal domain' _Entity.Mutation 'Cys 384 has been mutated to Ala' _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 NCBI NP_009051 . 'UDP-glucuronosyltransferase 1-4 precursor' . . . . . . . . . . . . . . 52211 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'cytosolic glycosyltransferase' 52211 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 1 284 GLY . 52211 1 2 285 LYS . 52211 1 3 286 PRO . 52211 1 4 287 LEU . 52211 1 5 288 SER . 52211 1 6 289 GLN . 52211 1 7 290 GLU . 52211 1 8 291 PHE . 52211 1 9 292 GLU . 52211 1 10 293 ALA . 52211 1 11 294 TYR . 52211 1 12 295 ILE . 52211 1 13 296 ASN . 52211 1 14 297 ALA . 52211 1 15 298 SER . 52211 1 16 299 GLY . 52211 1 17 300 GLU . 52211 1 18 301 HIS . 52211 1 19 302 GLY . 52211 1 20 303 ILE . 52211 1 21 304 VAL . 52211 1 22 305 VAL . 52211 1 23 306 PHE . 52211 1 24 307 SER . 52211 1 25 308 LEU . 52211 1 26 309 GLY . 52211 1 27 310 SER . 52211 1 28 311 MET . 52211 1 29 312 VAL . 52211 1 30 313 SER . 52211 1 31 314 GLU . 52211 1 32 315 ILE . 52211 1 33 316 PRO . 52211 1 34 317 GLU . 52211 1 35 318 LYS . 52211 1 36 319 LYS . 52211 1 37 320 ALA . 52211 1 38 321 MET . 52211 1 39 322 ALA . 52211 1 40 323 ILE . 52211 1 41 324 ALA . 52211 1 42 325 ASP . 52211 1 43 326 ALA . 52211 1 44 327 LEU . 52211 1 45 328 GLY . 52211 1 46 329 LYS . 52211 1 47 330 ILE . 52211 1 48 331 PRO . 52211 1 49 332 GLN . 52211 1 50 333 THR . 52211 1 51 334 VAL . 52211 1 52 335 LEU . 52211 1 53 336 TRP . 52211 1 54 337 ARG . 52211 1 55 338 TYR . 52211 1 56 339 THR . 52211 1 57 340 GLY . 52211 1 58 341 THR . 52211 1 59 342 ARG . 52211 1 60 343 PRO . 52211 1 61 344 SER . 52211 1 62 345 ASN . 52211 1 63 346 LEU . 52211 1 64 347 ALA . 52211 1 65 348 ASN . 52211 1 66 349 ASN . 52211 1 67 350 THR . 52211 1 68 351 ILE . 52211 1 69 352 LEU . 52211 1 70 353 VAL . 52211 1 71 354 LYS . 52211 1 72 355 TRP . 52211 1 73 356 LEU . 52211 1 74 357 PRO . 52211 1 75 358 GLN . 52211 1 76 359 ASN . 52211 1 77 360 ASP . 52211 1 78 361 LEU . 52211 1 79 362 LEU . 52211 1 80 363 GLY . 52211 1 81 364 HIS . 52211 1 82 365 PRO . 52211 1 83 366 MET . 52211 1 84 367 THR . 52211 1 85 368 ARG . 52211 1 86 369 ALA . 52211 1 87 370 PHE . 52211 1 88 371 ILE . 52211 1 89 372 THR . 52211 1 90 373 HIS . 52211 1 91 374 ALA . 52211 1 92 375 GLY . 52211 1 93 376 SER . 52211 1 94 377 HIS . 52211 1 95 378 GLY . 52211 1 96 379 VAL . 52211 1 97 380 TYR . 52211 1 98 381 GLU . 52211 1 99 382 SER . 52211 1 100 383 ILE . 52211 1 101 384 ALA . 52211 1 102 385 ASN . 52211 1 103 386 GLY . 52211 1 104 387 VAL . 52211 1 105 388 PRO . 52211 1 106 389 MET . 52211 1 107 390 VAL . 52211 1 108 391 MET . 52211 1 109 392 MET . 52211 1 110 393 PRO . 52211 1 111 394 LEU . 52211 1 112 395 PHE . 52211 1 113 396 GLY . 52211 1 114 397 ASP . 52211 1 115 398 GLN . 52211 1 116 399 MET . 52211 1 117 400 ASP . 52211 1 118 401 ASN . 52211 1 119 402 ALA . 52211 1 120 403 LYS . 52211 1 121 404 ARG . 52211 1 122 405 MET . 52211 1 123 406 GLU . 52211 1 124 407 THR . 52211 1 125 408 LYS . 52211 1 126 409 GLY . 52211 1 127 410 ALA . 52211 1 128 411 GLY . 52211 1 129 412 VAL . 52211 1 130 413 THR . 52211 1 131 414 LEU . 52211 1 132 415 ASN . 52211 1 133 416 VAL . 52211 1 134 417 LEU . 52211 1 135 418 GLU . 52211 1 136 419 MET . 52211 1 137 420 THR . 52211 1 138 421 SER . 52211 1 139 422 GLU . 52211 1 140 423 ASP . 52211 1 141 424 LEU . 52211 1 142 425 GLU . 52211 1 143 426 ASN . 52211 1 144 427 ALA . 52211 1 145 428 LEU . 52211 1 146 429 LYS . 52211 1 147 430 ALA . 52211 1 148 431 VAL . 52211 1 149 432 ILE . 52211 1 150 433 ASN . 52211 1 151 434 ASP . 52211 1 152 435 LYS . 52211 1 153 436 SER . 52211 1 154 437 TYR . 52211 1 155 438 LYS . 52211 1 156 439 GLU . 52211 1 157 440 ASN . 52211 1 158 441 ILE . 52211 1 159 442 MET . 52211 1 160 443 ARG . 52211 1 161 444 LEU . 52211 1 162 445 SER . 52211 1 163 446 SER . 52211 1 164 447 LEU . 52211 1 165 448 HIS . 52211 1 166 449 LYS . 52211 1 167 450 ASP . 52211 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 52211 1 . LYS 2 2 52211 1 . PRO 3 3 52211 1 . LEU 4 4 52211 1 . SER 5 5 52211 1 . GLN 6 6 52211 1 . GLU 7 7 52211 1 . PHE 8 8 52211 1 . GLU 9 9 52211 1 . ALA 10 10 52211 1 . TYR 11 11 52211 1 . ILE 12 12 52211 1 . ASN 13 13 52211 1 . ALA 14 14 52211 1 . SER 15 15 52211 1 . GLY 16 16 52211 1 . GLU 17 17 52211 1 . HIS 18 18 52211 1 . GLY 19 19 52211 1 . ILE 20 20 52211 1 . VAL 21 21 52211 1 . VAL 22 22 52211 1 . PHE 23 23 52211 1 . SER 24 24 52211 1 . LEU 25 25 52211 1 . GLY 26 26 52211 1 . SER 27 27 52211 1 . MET 28 28 52211 1 . VAL 29 29 52211 1 . SER 30 30 52211 1 . GLU 31 31 52211 1 . ILE 32 32 52211 1 . PRO 33 33 52211 1 . GLU 34 34 52211 1 . LYS 35 35 52211 1 . LYS 36 36 52211 1 . ALA 37 37 52211 1 . MET 38 38 52211 1 . ALA 39 39 52211 1 . ILE 40 40 52211 1 . ALA 41 41 52211 1 . ASP 42 42 52211 1 . ALA 43 43 52211 1 . LEU 44 44 52211 1 . GLY 45 45 52211 1 . LYS 46 46 52211 1 . ILE 47 47 52211 1 . PRO 48 48 52211 1 . GLN 49 49 52211 1 . THR 50 50 52211 1 . VAL 51 51 52211 1 . LEU 52 52 52211 1 . TRP 53 53 52211 1 . ARG 54 54 52211 1 . TYR 55 55 52211 1 . THR 56 56 52211 1 . GLY 57 57 52211 1 . THR 58 58 52211 1 . ARG 59 59 52211 1 . PRO 60 60 52211 1 . SER 61 61 52211 1 . ASN 62 62 52211 1 . LEU 63 63 52211 1 . ALA 64 64 52211 1 . ASN 65 65 52211 1 . ASN 66 66 52211 1 . THR 67 67 52211 1 . ILE 68 68 52211 1 . LEU 69 69 52211 1 . VAL 70 70 52211 1 . LYS 71 71 52211 1 . TRP 72 72 52211 1 . LEU 73 73 52211 1 . PRO 74 74 52211 1 . GLN 75 75 52211 1 . ASN 76 76 52211 1 . ASP 77 77 52211 1 . LEU 78 78 52211 1 . LEU 79 79 52211 1 . GLY 80 80 52211 1 . HIS 81 81 52211 1 . PRO 82 82 52211 1 . MET 83 83 52211 1 . THR 84 84 52211 1 . ARG 85 85 52211 1 . ALA 86 86 52211 1 . PHE 87 87 52211 1 . ILE 88 88 52211 1 . THR 89 89 52211 1 . HIS 90 90 52211 1 . ALA 91 91 52211 1 . GLY 92 92 52211 1 . SER 93 93 52211 1 . HIS 94 94 52211 1 . GLY 95 95 52211 1 . VAL 96 96 52211 1 . TYR 97 97 52211 1 . GLU 98 98 52211 1 . SER 99 99 52211 1 . ILE 100 100 52211 1 . ALA 101 101 52211 1 . ASN 102 102 52211 1 . GLY 103 103 52211 1 . VAL 104 104 52211 1 . PRO 105 105 52211 1 . MET 106 106 52211 1 . VAL 107 107 52211 1 . MET 108 108 52211 1 . MET 109 109 52211 1 . PRO 110 110 52211 1 . LEU 111 111 52211 1 . PHE 112 112 52211 1 . GLY 113 113 52211 1 . ASP 114 114 52211 1 . GLN 115 115 52211 1 . MET 116 116 52211 1 . ASP 117 117 52211 1 . ASN 118 118 52211 1 . ALA 119 119 52211 1 . LYS 120 120 52211 1 . ARG 121 121 52211 1 . MET 122 122 52211 1 . GLU 123 123 52211 1 . THR 124 124 52211 1 . LYS 125 125 52211 1 . GLY 126 126 52211 1 . ALA 127 127 52211 1 . GLY 128 128 52211 1 . VAL 129 129 52211 1 . THR 130 130 52211 1 . LEU 131 131 52211 1 . ASN 132 132 52211 1 . VAL 133 133 52211 1 . LEU 134 134 52211 1 . GLU 135 135 52211 1 . MET 136 136 52211 1 . THR 137 137 52211 1 . SER 138 138 52211 1 . GLU 139 139 52211 1 . ASP 140 140 52211 1 . LEU 141 141 52211 1 . GLU 142 142 52211 1 . ASN 143 143 52211 1 . ALA 144 144 52211 1 . LEU 145 145 52211 1 . LYS 146 146 52211 1 . ALA 147 147 52211 1 . VAL 148 148 52211 1 . ILE 149 149 52211 1 . ASN 150 150 52211 1 . ASP 151 151 52211 1 . LYS 152 152 52211 1 . SER 153 153 52211 1 . TYR 154 154 52211 1 . LYS 155 155 52211 1 . GLU 156 156 52211 1 . ASN 157 157 52211 1 . ILE 158 158 52211 1 . MET 159 159 52211 1 . ARG 160 160 52211 1 . LEU 161 161 52211 1 . SER 162 162 52211 1 . SER 163 163 52211 1 . LEU 164 164 52211 1 . HIS 165 165 52211 1 . LYS 166 166 52211 1 . ASP 167 167 52211 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52211 _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 BL21(DE3) . . . . . . . . . . . . 52211 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 52211 _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 BL21(DE3) CodonPlus-RIPL . plasmid . . pET-28 . . . 52211 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52211 _Sample.ID 1 _Sample.Name 'sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'C-terminus of UGT1A4' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 52211 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 52211 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52211 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 52211 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 52211 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52211 _Sample.ID 2 _Sample.Name '15N sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'C-terminus_of_UGT1A4 C384A mutant' '[U-100% 15N]' . . 1 $entity_1 . . 125 . . uM . . . . 52211 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 52211 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample conditions 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.2 . pH 52211 1 pressure 1 . atm 52211 1 temperature 293 . K 52211 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52211 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52211 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52211 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52211 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52211 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'spectrometer 1' _NMR_spectrometer.Details COLDPROBE _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 52211 _Experiment_list.ID 1 _Experiment_list.Details ; Chemical shifts are only reported for amide 1H and 15N which were obtained based on comparison to wild type spectra. ; 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' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52211 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 52211 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52211 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52211 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 52211 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chem shift list 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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' . . . 52211 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 . . 52211 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 4 4 LEU H H 1 8.66051 0.01 . 1 . . . . . 287 L H . 52211 1 2 . 1 . 1 4 4 LEU N N 15 123.64487 0.05 . 1 . . . . . 287 L N . 52211 1 3 . 1 . 1 5 5 SER H H 1 9.12437 0.01 . 1 . . . . . 288 S H . 52211 1 4 . 1 . 1 5 5 SER N N 15 117.54073 0.05 . 1 . . . . . 288 S N . 52211 1 5 . 1 . 1 6 6 GLN H H 1 8.96173 0.01 . 1 . . . . . 289 Q H . 52211 1 6 . 1 . 1 6 6 GLN N N 15 121.56678 0.05 . 1 . . . . . 289 Q N . 52211 1 7 . 1 . 1 7 7 GLU H H 1 8.57300 0.01 . 1 . . . . . 290 E H . 52211 1 8 . 1 . 1 7 7 GLU N N 15 119.30700 0.05 . 1 . . . . . 290 E N . 52211 1 9 . 1 . 1 8 8 PHE H H 1 7.07618 0.01 . 1 . . . . . 291 F H . 52211 1 10 . 1 . 1 8 8 PHE N N 15 114.98398 0.05 . 1 . . . . . 291 F N . 52211 1 11 . 1 . 1 9 9 GLU H H 1 8.49463 0.01 . 1 . . . . . 292 E H . 52211 1 12 . 1 . 1 9 9 GLU N N 15 120.45210 0.05 . 1 . . . . . 292 E N . 52211 1 13 . 1 . 1 10 10 ALA H H 1 7.90657 0.01 . 1 . . . . . 293 A H . 52211 1 14 . 1 . 1 10 10 ALA N N 15 120.45206 0.05 . 1 . . . . . 293 A N . 52211 1 15 . 1 . 1 11 11 TYR H H 1 7.22899 0.01 . 1 . . . . . 294 Y H . 52211 1 16 . 1 . 1 11 11 TYR N N 15 117.75719 0.05 . 1 . . . . . 294 Y N . 52211 1 17 . 1 . 1 12 12 ILE H H 1 7.81237 0.01 . 1 . . . . . 295 I H . 52211 1 18 . 1 . 1 12 12 ILE N N 15 118.08897 0.05 . 1 . . . . . 295 I N . 52211 1 19 . 1 . 1 13 13 ASN H H 1 9.04174 0.01 . 1 . . . . . 296 N H . 52211 1 20 . 1 . 1 13 13 ASN N N 15 123.19205 0.05 . 1 . . . . . 296 N N . 52211 1 21 . 1 . 1 14 14 ALA H H 1 7.97296 0.01 . 1 . . . . . 297 A H . 52211 1 22 . 1 . 1 14 14 ALA N N 15 121.28986 0.05 . 1 . . . . . 297 A N . 52211 1 23 . 1 . 1 15 15 SER H H 1 7.70128 0.01 . 1 . . . . . 298 S H . 52211 1 24 . 1 . 1 15 15 SER N N 15 115.94756 0.05 . 1 . . . . . 298 S N . 52211 1 25 . 1 . 1 16 16 GLY H H 1 7.51681 0.01 . 1 . . . . . 299 G H . 52211 1 26 . 1 . 1 16 16 GLY N N 15 109.33806 0.05 . 1 . . . . . 299 G N . 52211 1 27 . 1 . 1 17 17 GLU H H 1 9.01748 0.01 . 1 . . . . . 300 E H . 52211 1 28 . 1 . 1 17 17 GLU N N 15 122.61047 0.05 . 1 . . . . . 300 E N . 52211 1 29 . 1 . 1 19 19 GLY H H 1 7.03656 0.01 . 1 . . . . . 302 G H . 52211 1 30 . 1 . 1 19 19 GLY N N 15 106.05798 0.05 . 1 . . . . . 302 G N . 52211 1 31 . 1 . 1 20 20 ILE H H 1 8.16040 0.01 . 1 . . . . . 303 I H . 52211 1 32 . 1 . 1 20 20 ILE N N 15 107.99061 0.05 . 1 . . . . . 303 I N . 52211 1 33 . 1 . 1 21 21 VAL H H 1 8.83861 0.01 . 1 . . . . . 304 V H . 52211 1 34 . 1 . 1 21 21 VAL N N 15 121.45229 0.05 . 1 . . . . . 304 V N . 52211 1 35 . 1 . 1 22 22 VAL H H 1 7.96313 0.01 . 1 . . . . . 305 V H . 52211 1 36 . 1 . 1 22 22 VAL N N 15 126.08366 0.05 . 1 . . . . . 305 V N . 52211 1 37 . 1 . 1 23 23 PHE H H 1 9.36040 0.01 . 1 . . . . . 306 F H . 52211 1 38 . 1 . 1 23 23 PHE N N 15 130.60585 0.05 . 1 . . . . . 306 F N . 52211 1 39 . 1 . 1 32 32 ILE H H 1 8.29719 0.01 . 1 . . . . . 315 I H . 52211 1 40 . 1 . 1 32 32 ILE N N 15 124.04531 0.05 . 1 . . . . . 315 I N . 52211 1 41 . 1 . 1 35 35 LYS H H 1 9.11000 0.01 . 1 . . . . . 318 K H . 52211 1 42 . 1 . 1 35 35 LYS N N 15 116.66850 0.05 . 1 . . . . . 318 K N . 52211 1 43 . 1 . 1 36 36 LYS H H 1 7.36186 0.01 . 1 . . . . . 319 K H . 52211 1 44 . 1 . 1 36 36 LYS N N 15 119.20870 0.05 . 1 . . . . . 319 K N . 52211 1 45 . 1 . 1 37 37 ALA H H 1 8.58836 0.01 . 1 . . . . . 320 A H . 52211 1 46 . 1 . 1 37 37 ALA N N 15 123.60741 0.05 . 1 . . . . . 320 A N . 52211 1 47 . 1 . 1 38 38 MET H H 1 8.21059 0.01 . 1 . . . . . 321 M H . 52211 1 48 . 1 . 1 38 38 MET N N 15 114.85012 0.05 . 1 . . . . . 321 M N . 52211 1 49 . 1 . 1 39 39 ALA H H 1 7.53509 0.01 . 1 . . . . . 322 A H . 52211 1 50 . 1 . 1 39 39 ALA N N 15 124.81307 0.05 . 1 . . . . . 322 A N . 52211 1 51 . 1 . 1 40 40 ILE H H 1 8.05241 0.01 . 1 . . . . . 323 I H . 52211 1 52 . 1 . 1 40 40 ILE N N 15 117.63818 0.05 . 1 . . . . . 323 I N . 52211 1 53 . 1 . 1 41 41 ALA H H 1 8.43815 0.01 . 1 . . . . . 324 A H . 52211 1 54 . 1 . 1 41 41 ALA N N 15 120.24236 0.05 . 1 . . . . . 324 A N . 52211 1 55 . 1 . 1 42 42 ASP H H 1 7.95883 0.01 . 1 . . . . . 325 D H . 52211 1 56 . 1 . 1 42 42 ASP N N 15 117.12897 0.05 . 1 . . . . . 325 D N . 52211 1 57 . 1 . 1 43 43 ALA H H 1 7.42623 0.01 . 1 . . . . . 326 A H . 52211 1 58 . 1 . 1 43 43 ALA N N 15 121.80048 0.05 . 1 . . . . . 326 A N . 52211 1 59 . 1 . 1 44 44 LEU H H 1 8.12265 0.01 . 1 . . . . . 327 L H . 52211 1 60 . 1 . 1 44 44 LEU N N 15 113.18305 0.05 . 1 . . . . . 327 L N . 52211 1 61 . 1 . 1 45 45 GLY H H 1 7.23138 0.01 . 1 . . . . . 328 G H . 52211 1 62 . 1 . 1 45 45 GLY N N 15 105.54144 0.05 . 1 . . . . . 328 G N . 52211 1 63 . 1 . 1 46 46 LYS H H 1 7.49177 0.01 . 1 . . . . . 329 K H . 52211 1 64 . 1 . 1 46 46 LYS N N 15 118.15767 0.05 . 1 . . . . . 329 K N . 52211 1 65 . 1 . 1 47 47 ILE H H 1 6.99118 0.01 . 1 . . . . . 330 I H . 52211 1 66 . 1 . 1 47 47 ILE N N 15 111.69451 0.05 . 1 . . . . . 330 I N . 52211 1 67 . 1 . 1 49 49 GLN H H 1 6.74153 0.01 . 1 . . . . . 332 Q H . 52211 1 68 . 1 . 1 49 49 GLN N N 15 118.29358 0.05 . 1 . . . . . 332 Q N . 52211 1 69 . 1 . 1 50 50 THR H H 1 7.87000 0.01 . 1 . . . . . 333 T H . 52211 1 70 . 1 . 1 50 50 THR N N 15 116.44983 0.05 . 1 . . . . . 333 T N . 52211 1 71 . 1 . 1 51 51 VAL H H 1 9.23349 0.01 . 1 . . . . . 334 V H . 52211 1 72 . 1 . 1 51 51 VAL N N 15 128.61272 0.05 . 1 . . . . . 334 V N . 52211 1 73 . 1 . 1 52 52 LEU H H 1 8.74458 0.01 . 1 . . . . . 335 L H . 52211 1 74 . 1 . 1 52 52 LEU N N 15 127.43314 0.05 . 1 . . . . . 335 L N . 52211 1 75 . 1 . 1 53 53 TRP H H 1 9.28707 0.01 . 1 . . . . . 336 W H . 52211 1 76 . 1 . 1 53 53 TRP N N 15 127.27410 0.05 . 1 . . . . . 336 W N . 52211 1 77 . 1 . 1 54 54 ARG H H 1 8.73000 0.01 . 1 . . . . . 337 R H . 52211 1 78 . 1 . 1 54 54 ARG N N 15 127.43314 0.05 . 1 . . . . . 337 R N . 52211 1 79 . 1 . 1 55 55 TYR H H 1 8.27336 0.01 . 1 . . . . . 338 Y H . 52211 1 80 . 1 . 1 55 55 TYR N N 15 132.13721 0.05 . 1 . . . . . 338 Y N . 52211 1 81 . 1 . 1 56 56 THR H H 1 8.04491 0.01 . 1 . . . . . 339 T H . 52211 1 82 . 1 . 1 56 56 THR N N 15 116.03950 0.05 . 1 . . . . . 339 T N . 52211 1 83 . 1 . 1 58 58 THR H H 1 8.53761 0.01 . 1 . . . . . 341 T H . 52211 1 84 . 1 . 1 58 58 THR N N 15 116.00911 0.05 . 1 . . . . . 341 T N . 52211 1 85 . 1 . 1 59 59 ARG H H 1 8.84121 0.01 . 1 . . . . . 342 R H . 52211 1 86 . 1 . 1 59 59 ARG N N 15 130.27614 0.05 . 1 . . . . . 342 R N . 52211 1 87 . 1 . 1 61 61 SER H H 1 9.29200 0.01 . 1 . . . . . 344 S H . 52211 1 88 . 1 . 1 61 61 SER N N 15 120.21146 0.05 . 1 . . . . . 344 S N . 52211 1 89 . 1 . 1 62 62 ASN H H 1 8.88995 0.01 . 1 . . . . . 345 N H . 52211 1 90 . 1 . 1 62 62 ASN N N 15 118.86618 0.05 . 1 . . . . . 345 N N . 52211 1 91 . 1 . 1 63 63 LEU H H 1 6.87908 0.01 . 1 . . . . . 346 L H . 52211 1 92 . 1 . 1 63 63 LEU N N 15 120.17544 0.05 . 1 . . . . . 346 L N . 52211 1 93 . 1 . 1 64 64 ALA H H 1 9.67284 0.01 . 1 . . . . . 347 A H . 52211 1 94 . 1 . 1 64 64 ALA N N 15 133.18181 0.05 . 1 . . . . . 347 A N . 52211 1 95 . 1 . 1 65 65 ASN H H 1 8.70098 0.01 . 1 . . . . . 348 N H . 52211 1 96 . 1 . 1 65 65 ASN N N 15 116.38628 0.05 . 1 . . . . . 348 N N . 52211 1 97 . 1 . 1 66 66 ASN H H 1 8.20340 0.01 . 1 . . . . . 349 N H . 52211 1 98 . 1 . 1 66 66 ASN N N 15 116.87890 0.05 . 1 . . . . . 349 N N . 52211 1 99 . 1 . 1 67 67 THR H H 1 7.80984 0.01 . 1 . . . . . 350 T H . 52211 1 100 . 1 . 1 67 67 THR N N 15 117.51392 0.05 . 1 . . . . . 350 T N . 52211 1 101 . 1 . 1 68 68 ILE H H 1 9.33128 0.01 . 1 . . . . . 351 I H . 52211 1 102 . 1 . 1 68 68 ILE N N 15 128.97055 0.05 . 1 . . . . . 351 I N . 52211 1 103 . 1 . 1 69 69 LEU H H 1 8.37709 0.01 . 1 . . . . . 352 L H . 52211 1 104 . 1 . 1 69 69 LEU N N 15 126.79918 0.05 . 1 . . . . . 352 L N . 52211 1 105 . 1 . 1 70 70 VAL H H 1 8.69305 0.01 . 1 . . . . . 353 V H . 52211 1 106 . 1 . 1 70 70 VAL N N 15 117.01381 0.05 . 1 . . . . . 353 V N . 52211 1 107 . 1 . 1 71 71 LYS H H 1 8.88995 0.01 . 1 . . . . . 354 K H . 52211 1 108 . 1 . 1 71 71 LYS N N 15 118.99000 0.05 . 1 . . . . . 354 K N . 52211 1 109 . 1 . 1 72 72 TRP H H 1 7.66313 0.01 . 1 . . . . . 355 W H . 52211 1 110 . 1 . 1 72 72 TRP N N 15 117.39036 0.05 . 1 . . . . . 355 W N . 52211 1 111 . 1 . 1 73 73 LEU H H 1 7.18159 0.01 . 1 . . . . . 356 L H . 52211 1 112 . 1 . 1 73 73 LEU N N 15 119.84152 0.05 . 1 . . . . . 356 L N . 52211 1 113 . 1 . 1 75 75 GLN H H 1 7.47090 0.01 . 1 . . . . . 358 Q H . 52211 1 114 . 1 . 1 75 75 GLN N N 15 125.17748 0.05 . 1 . . . . . 358 Q N . 52211 1 115 . 1 . 1 76 76 ASN H H 1 8.66600 0.01 . 1 . . . . . 359 N H . 52211 1 116 . 1 . 1 76 76 ASN N N 15 117.09900 0.05 . 1 . . . . . 359 N N . 52211 1 117 . 1 . 1 77 77 ASP H H 1 7.87485 0.01 . 1 . . . . . 360 D H . 52211 1 118 . 1 . 1 77 77 ASP N N 15 118.90538 0.05 . 1 . . . . . 360 D N . 52211 1 119 . 1 . 1 80 80 GLY H H 1 7.12057 0.01 . 1 . . . . . 363 G H . 52211 1 120 . 1 . 1 80 80 GLY N N 15 103.76550 0.05 . 1 . . . . . 363 G N . 52211 1 121 . 1 . 1 81 81 HIS H H 1 7.69378 0.01 . 1 . . . . . 364 H H . 52211 1 122 . 1 . 1 81 81 HIS N N 15 125.58026 0.05 . 1 . . . . . 364 H N . 52211 1 123 . 1 . 1 83 83 MET H H 1 10.92721 0.01 . 1 . . . . . 366 M H . 52211 1 124 . 1 . 1 83 83 MET N N 15 118.39358 0.05 . 1 . . . . . 366 M N . 52211 1 125 . 1 . 1 84 84 THR H H 1 8.16512 0.01 . 1 . . . . . 367 T H . 52211 1 126 . 1 . 1 84 84 THR N N 15 120.83309 0.05 . 1 . . . . . 367 T N . 52211 1 127 . 1 . 1 85 85 ARG H H 1 9.87134 0.01 . 1 . . . . . 368 R H . 52211 1 128 . 1 . 1 85 85 ARG N N 15 125.25041 0.05 . 1 . . . . . 368 R N . 52211 1 129 . 1 . 1 86 86 ALA H H 1 7.21606 0.01 . 1 . . . . . 369 A H . 52211 1 130 . 1 . 1 86 86 ALA N N 15 112.15398 0.05 . 1 . . . . . 369 A N . 52211 1 131 . 1 . 1 87 87 PHE H H 1 7.98658 0.01 . 1 . . . . . 370 F H . 52211 1 132 . 1 . 1 87 87 PHE N N 15 122.10555 0.05 . 1 . . . . . 370 F N . 52211 1 133 . 1 . 1 88 88 ILE H H 1 9.40448 0.01 . 1 . . . . . 371 I H . 52211 1 134 . 1 . 1 88 88 ILE N N 15 128.37294 0.05 . 1 . . . . . 371 I N . 52211 1 135 . 1 . 1 91 91 ALA H H 1 8.43281 0.01 . 1 . . . . . 374 A H . 52211 1 136 . 1 . 1 91 91 ALA N N 15 113.18031 0.05 . 1 . . . . . 374 A N . 52211 1 137 . 1 . 1 92 92 GLY H H 1 8.38228 0.01 . 1 . . . . . 375 G H . 52211 1 138 . 1 . 1 92 92 GLY N N 15 104.38655 0.05 . 1 . . . . . 375 G N . 52211 1 139 . 1 . 1 93 93 SER H H 1 8.94781 0.01 . 1 . . . . . 376 S H . 52211 1 140 . 1 . 1 93 93 SER N N 15 117.96636 0.05 . 1 . . . . . 376 S N . 52211 1 141 . 1 . 1 95 95 GLY H H 1 8.26461 0.01 . 1 . . . . . 378 G H . 52211 1 142 . 1 . 1 95 95 GLY N N 15 108.56505 0.05 . 1 . . . . . 378 G N . 52211 1 143 . 1 . 1 96 96 VAL H H 1 7.99143 0.01 . 1 . . . . . 379 V H . 52211 1 144 . 1 . 1 96 96 VAL N N 15 120.57041 0.05 . 1 . . . . . 379 V N . 52211 1 145 . 1 . 1 100 100 ILE H H 1 8.46544 0.01 . 1 . . . . . 383 I H . 52211 1 146 . 1 . 1 100 100 ILE N N 15 119.00179 0.05 . 1 . . . . . 383 I N . 52211 1 147 . 1 . 1 101 101 ALA H H 1 8.32800 0.01 . 1 . . . . . 384 A H . 52211 1 148 . 1 . 1 101 101 ALA N N 15 121.54353 0.05 . 1 . . . . . 384 A N . 52211 1 149 . 1 . 1 102 102 ASN H H 1 7.27100 0.01 . 1 . . . . . 385 N H . 52211 1 150 . 1 . 1 102 102 ASN N N 15 111.03094 0.05 . 1 . . . . . 385 N N . 52211 1 151 . 1 . 1 103 103 GLY H H 1 7.99111 0.01 . 1 . . . . . 386 G H . 52211 1 152 . 1 . 1 103 103 GLY N N 15 111.94855 0.05 . 1 . . . . . 386 G N . 52211 1 153 . 1 . 1 104 104 VAL H H 1 8.23210 0.01 . 1 . . . . . 387 V H . 52211 1 154 . 1 . 1 104 104 VAL N N 15 122.02414 0.05 . 1 . . . . . 387 V N . 52211 1 155 . 1 . 1 106 106 MET H H 1 7.32398 0.01 . 1 . . . . . 389 M H . 52211 1 156 . 1 . 1 106 106 MET N N 15 113.87762 0.05 . 1 . . . . . 389 M N . 52211 1 157 . 1 . 1 107 107 VAL H H 1 8.43030 0.01 . 1 . . . . . 390 V H . 52211 1 158 . 1 . 1 107 107 VAL N N 15 120.85160 0.05 . 1 . . . . . 390 V N . 52211 1 159 . 1 . 1 108 108 MET H H 1 9.11108 0.01 . 1 . . . . . 391 M H . 52211 1 160 . 1 . 1 108 108 MET N N 15 125.46043 0.05 . 1 . . . . . 391 M N . 52211 1 161 . 1 . 1 109 109 MET H H 1 9.15556 0.01 . 1 . . . . . 392 M H . 52211 1 162 . 1 . 1 109 109 MET N N 15 122.38860 0.05 . 1 . . . . . 392 M N . 52211 1 163 . 1 . 1 114 114 ASP H H 1 8.92612 0.01 . 1 . . . . . 397 D H . 52211 1 164 . 1 . 1 114 114 ASP N N 15 123.42269 0.05 . 1 . . . . . 397 D N . 52211 1 165 . 1 . 1 115 115 GLN H H 1 7.57930 0.01 . 1 . . . . . 398 Q H . 52211 1 166 . 1 . 1 115 115 GLN N N 15 119.84601 0.05 . 1 . . . . . 398 Q N . 52211 1 167 . 1 . 1 117 117 ASP H H 1 7.87481 0.01 . 1 . . . . . 400 D H . 52211 1 168 . 1 . 1 117 117 ASP N N 15 120.32800 0.05 . 1 . . . . . 400 D N . 52211 1 169 . 1 . 1 118 118 ASN H H 1 8.19946 0.01 . 1 . . . . . 401 N H . 52211 1 170 . 1 . 1 118 118 ASN N N 15 119.70454 0.05 . 1 . . . . . 401 N N . 52211 1 171 . 1 . 1 119 119 ALA H H 1 8.60239 0.01 . 1 . . . . . 402 A H . 52211 1 172 . 1 . 1 119 119 ALA N N 15 122.35468 0.05 . 1 . . . . . 402 A N . 52211 1 173 . 1 . 1 123 123 GLU H H 1 9.00278 0.01 . 1 . . . . . 406 E H . 52211 1 174 . 1 . 1 123 123 GLU N N 15 122.73550 0.05 . 1 . . . . . 406 E N . 52211 1 175 . 1 . 1 124 124 THR H H 1 8.38676 0.01 . 1 . . . . . 407 T H . 52211 1 176 . 1 . 1 124 124 THR N N 15 117.69147 0.05 . 1 . . . . . 407 T N . 52211 1 177 . 1 . 1 125 125 LYS H H 1 7.41627 0.01 . 1 . . . . . 408 K H . 52211 1 178 . 1 . 1 125 125 LYS N N 15 118.30733 0.05 . 1 . . . . . 408 K N . 52211 1 179 . 1 . 1 126 126 GLY H H 1 7.90100 0.01 . 1 . . . . . 409 G H . 52211 1 180 . 1 . 1 126 126 GLY N N 15 107.45759 0.05 . 1 . . . . . 409 G N . 52211 1 181 . 1 . 1 128 128 GLY H H 1 7.23826 0.01 . 1 . . . . . 411 G H . 52211 1 182 . 1 . 1 128 128 GLY N N 15 104.68167 0.05 . 1 . . . . . 411 G N . 52211 1 183 . 1 . 1 129 129 VAL H H 1 7.75534 0.01 . 1 . . . . . 412 V H . 52211 1 184 . 1 . 1 129 129 VAL N N 15 116.70363 0.05 . 1 . . . . . 412 V N . 52211 1 185 . 1 . 1 130 130 THR H H 1 8.46512 0.01 . 1 . . . . . 413 T H . 52211 1 186 . 1 . 1 130 130 THR N N 15 123.44341 0.05 . 1 . . . . . 413 T N . 52211 1 187 . 1 . 1 131 131 LEU H H 1 9.16583 0.01 . 1 . . . . . 414 L H . 52211 1 188 . 1 . 1 131 131 LEU N N 15 126.63648 0.05 . 1 . . . . . 414 L N . 52211 1 189 . 1 . 1 132 132 ASN H H 1 8.71272 0.01 . 1 . . . . . 415 N H . 52211 1 190 . 1 . 1 132 132 ASN N N 15 119.86024 0.05 . 1 . . . . . 415 N N . 52211 1 191 . 1 . 1 133 133 VAL H H 1 9.07843 0.01 . 1 . . . . . 416 V H . 52211 1 192 . 1 . 1 133 133 VAL N N 15 125.29089 0.05 . 1 . . . . . 416 V N . 52211 1 193 . 1 . 1 134 134 LEU H H 1 7.80483 0.01 . 1 . . . . . 417 L H . 52211 1 194 . 1 . 1 134 134 LEU N N 15 117.54102 0.05 . 1 . . . . . 417 L N . 52211 1 195 . 1 . 1 135 135 GLU H H 1 7.20789 0.01 . 1 . . . . . 418 E H . 52211 1 196 . 1 . 1 135 135 GLU N N 15 116.00013 0.05 . 1 . . . . . 418 E N . 52211 1 197 . 1 . 1 136 136 MET H H 1 7.87106 0.01 . 1 . . . . . 419 M H . 52211 1 198 . 1 . 1 136 136 MET N N 15 119.51469 0.05 . 1 . . . . . 419 M N . 52211 1 199 . 1 . 1 137 137 THR H H 1 8.93859 0.01 . 1 . . . . . 420 T H . 52211 1 200 . 1 . 1 137 137 THR N N 15 114.41431 0.05 . 1 . . . . . 420 T N . 52211 1 201 . 1 . 1 138 138 SER H H 1 9.06982 0.01 . 1 . . . . . 421 S H . 52211 1 202 . 1 . 1 138 138 SER N N 15 114.55412 0.05 . 1 . . . . . 421 S N . 52211 1 203 . 1 . 1 139 139 GLU H H 1 8.59008 0.01 . 1 . . . . . 422 E H . 52211 1 204 . 1 . 1 139 139 GLU N N 15 119.19778 0.05 . 1 . . . . . 422 E N . 52211 1 205 . 1 . 1 140 140 ASP H H 1 7.68082 0.01 . 1 . . . . . 423 D H . 52211 1 206 . 1 . 1 140 140 ASP N N 15 118.03598 0.05 . 1 . . . . . 423 D N . 52211 1 207 . 1 . 1 141 141 LEU H H 1 7.38579 0.01 . 1 . . . . . 424 L H . 52211 1 208 . 1 . 1 141 141 LEU N N 15 120.41708 0.05 . 1 . . . . . 424 L N . 52211 1 209 . 1 . 1 142 142 GLU H H 1 8.86713 0.01 . 1 . . . . . 425 E H . 52211 1 210 . 1 . 1 142 142 GLU N N 15 121.73727 0.05 . 1 . . . . . 425 E N . 52211 1 211 . 1 . 1 143 143 ASN H H 1 8.58511 0.01 . 1 . . . . . 426 N H . 52211 1 212 . 1 . 1 143 143 ASN N N 15 115.24760 0.05 . 1 . . . . . 426 N N . 52211 1 213 . 1 . 1 144 144 ALA H H 1 7.74163 0.01 . 1 . . . . . 427 A H . 52211 1 214 . 1 . 1 144 144 ALA N N 15 123.85994 0.05 . 1 . . . . . 427 A N . 52211 1 215 . 1 . 1 145 145 LEU H H 1 8.17636 0.01 . 1 . . . . . 428 L H . 52211 1 216 . 1 . 1 145 145 LEU N N 15 116.63464 0.05 . 1 . . . . . 428 L N . 52211 1 217 . 1 . 1 146 146 LYS H H 1 8.18637 0.01 . 1 . . . . . 429 K H . 52211 1 218 . 1 . 1 146 146 LYS N N 15 115.81488 0.05 . 1 . . . . . 429 K N . 52211 1 219 . 1 . 1 147 147 ALA H H 1 7.72175 0.01 . 1 . . . . . 430 A H . 52211 1 220 . 1 . 1 147 147 ALA N N 15 121.41674 0.05 . 1 . . . . . 430 A N . 52211 1 221 . 1 . 1 148 148 VAL H H 1 7.60868 0.01 . 1 . . . . . 431 V H . 52211 1 222 . 1 . 1 148 148 VAL N N 15 109.92999 0.05 . 1 . . . . . 431 V N . 52211 1 223 . 1 . 1 149 149 ILE H H 1 7.85635 0.01 . 1 . . . . . 432 I H . 52211 1 224 . 1 . 1 149 149 ILE N N 15 116.44983 0.05 . 1 . . . . . 432 I N . 52211 1 225 . 1 . 1 150 150 ASN H H 1 7.79082 0.01 . 1 . . . . . 433 N H . 52211 1 226 . 1 . 1 150 150 ASN N N 15 114.13728 0.05 . 1 . . . . . 433 N N . 52211 1 227 . 1 . 1 151 151 ASP H H 1 8.54265 0.01 . 1 . . . . . 434 D H . 52211 1 228 . 1 . 1 151 151 ASP N N 15 121.91520 0.05 . 1 . . . . . 434 D N . 52211 1 229 . 1 . 1 152 152 LYS H H 1 8.87519 0.01 . 1 . . . . . 435 K H . 52211 1 230 . 1 . 1 152 152 LYS N N 15 126.72305 0.05 . 1 . . . . . 435 K N . 52211 1 231 . 1 . 1 153 153 SER H H 1 8.66643 0.01 . 1 . . . . . 436 S H . 52211 1 232 . 1 . 1 153 153 SER N N 15 115.88517 0.05 . 1 . . . . . 436 S N . 52211 1 233 . 1 . 1 154 154 TYR H H 1 7.02831 0.01 . 1 . . . . . 437 Y H . 52211 1 234 . 1 . 1 154 154 TYR N N 15 119.80037 0.05 . 1 . . . . . 437 Y N . 52211 1 235 . 1 . 1 155 155 LYS H H 1 8.07913 0.01 . 1 . . . . . 438 K H . 52211 1 236 . 1 . 1 155 155 LYS N N 15 120.53561 0.05 . 1 . . . . . 438 K N . 52211 1 237 . 1 . 1 156 156 GLU H H 1 8.22931 0.01 . 1 . . . . . 439 E H . 52211 1 238 . 1 . 1 156 156 GLU N N 15 117.80561 0.05 . 1 . . . . . 439 E N . 52211 1 239 . 1 . 1 157 157 ASN H H 1 8.71369 0.01 . 1 . . . . . 440 N H . 52211 1 240 . 1 . 1 157 157 ASN N N 15 117.82487 0.05 . 1 . . . . . 440 N N . 52211 1 241 . 1 . 1 158 158 ILE H H 1 8.56392 0.01 . 1 . . . . . 441 I H . 52211 1 242 . 1 . 1 158 158 ILE N N 15 121.56242 0.05 . 1 . . . . . 441 I N . 52211 1 243 . 1 . 1 159 159 MET H H 1 8.30284 0.01 . 1 . . . . . 442 M H . 52211 1 244 . 1 . 1 159 159 MET N N 15 122.68439 0.05 . 1 . . . . . 442 M N . 52211 1 245 . 1 . 1 160 160 ARG H H 1 7.64248 0.01 . 1 . . . . . 443 R H . 52211 1 246 . 1 . 1 160 160 ARG N N 15 119.01488 0.05 . 1 . . . . . 443 R N . 52211 1 247 . 1 . 1 161 161 LEU H H 1 7.53676 0.01 . 1 . . . . . 444 L H . 52211 1 248 . 1 . 1 161 161 LEU N N 15 118.44433 0.05 . 1 . . . . . 444 L N . 52211 1 249 . 1 . 1 162 162 SER H H 1 8.04681 0.01 . 1 . . . . . 445 S H . 52211 1 250 . 1 . 1 162 162 SER N N 15 114.17971 0.05 . 1 . . . . . 445 S N . 52211 1 251 . 1 . 1 163 163 SER H H 1 7.93554 0.01 . 1 . . . . . 446 S H . 52211 1 252 . 1 . 1 163 163 SER N N 15 115.70543 0.05 . 1 . . . . . 446 S N . 52211 1 253 . 1 . 1 164 164 LEU H H 1 7.79164 0.01 . 1 . . . . . 447 L H . 52211 1 254 . 1 . 1 164 164 LEU N N 15 122.18227 0.05 . 1 . . . . . 447 L N . 52211 1 255 . 1 . 1 165 165 HIS H H 1 8.03528 0.01 . 1 . . . . . 448 H H . 52211 1 256 . 1 . 1 165 165 HIS N N 15 119.41487 0.05 . 1 . . . . . 448 H N . 52211 1 257 . 1 . 1 166 166 LYS H H 1 7.98929 0.01 . 1 . . . . . 449 K H . 52211 1 258 . 1 . 1 166 166 LYS N N 15 123.26888 0.05 . 1 . . . . . 449 K N . 52211 1 259 . 1 . 1 167 167 ASP H H 1 7.98447 0.01 . 1 . . . . . 450 D H . 52211 1 260 . 1 . 1 167 167 ASP N N 15 127.29656 0.05 . 1 . . . . . 450 D N . 52211 1 stop_ save_