data_52213 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52213 _Entry.Title ; 1H 15N assignments for the C384A mutant of the C-terminus of UGT1A in the presence of 3E08_20 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-11-22 _Entry.Accession_date 2023-11-22 _Entry.Last_release_date 2023-11-22 _Entry.Original_release_date 2023-11-22 _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 Michael Osborne . J. . . 52213 2 Katherine Borden . L.B. . . 52213 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' . 52213 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52213 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 122 52213 '1H chemical shifts' 122 52213 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 . 52213 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)' 52213 BMRB 52211 'C384A mutant of the C-terminus of UGT1A free form' 52213 BMRB 52212 'C384A mutant of the C-terminus of UGT1A in the presence of UM28' 52213 BMRB 52214 'C384A mutant of the C-terminus of UGT1A in the presence of 3E08' 52213 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52213 _Citation.ID 1 _Citation.Name . _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. . . 52213 1 2 Anamika Sulekha . . . . 52213 1 3 Biljana Culjkovic-Kraljacic . . . . 52213 1 4 Jadwiga Gasiorek . . . . 52213 1 5 Edward Ruediger . . . . 52213 1 6 Eric Jolicouer . . . . 52213 1 7 Anne Marinier . . . . 52213 1 8 Sarit Assouline . . . . 52213 1 9 Katherine Borden . L.B. . . 52213 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Cancer drug resistance, UGT enzymes' 52213 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52213 _Assembly.ID 1 _Assembly.Name 'Ct of UGT1A4 monomer in presence of 3E08_20 ligand' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _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 . _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 UGT1A' 1 $entity_1 . . yes native no no . . . 52213 1 2 3E08_20 2 $entity_2 . . no native no no . . . 52213 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52213 _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 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation C384A _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' . . . . . . . . . . . . . . 52213 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'cytosolic glycosyltransferase' 52213 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 . 52213 1 2 285 LYS . 52213 1 3 286 PRO . 52213 1 4 287 LEU . 52213 1 5 288 SER . 52213 1 6 289 GLN . 52213 1 7 290 GLU . 52213 1 8 291 PHE . 52213 1 9 292 GLU . 52213 1 10 293 ALA . 52213 1 11 294 TYR . 52213 1 12 295 ILE . 52213 1 13 296 ASN . 52213 1 14 297 ALA . 52213 1 15 298 SER . 52213 1 16 299 GLY . 52213 1 17 300 GLU . 52213 1 18 301 HIS . 52213 1 19 302 GLY . 52213 1 20 303 ILE . 52213 1 21 304 VAL . 52213 1 22 305 VAL . 52213 1 23 306 PHE . 52213 1 24 307 SER . 52213 1 25 308 LEU . 52213 1 26 309 GLY . 52213 1 27 310 SER . 52213 1 28 311 MET . 52213 1 29 312 VAL . 52213 1 30 313 SER . 52213 1 31 314 GLU . 52213 1 32 315 ILE . 52213 1 33 316 PRO . 52213 1 34 317 GLU . 52213 1 35 318 LYS . 52213 1 36 319 LYS . 52213 1 37 320 ALA . 52213 1 38 321 MET . 52213 1 39 322 ALA . 52213 1 40 323 ILE . 52213 1 41 324 ALA . 52213 1 42 325 ASP . 52213 1 43 326 ALA . 52213 1 44 327 LEU . 52213 1 45 328 GLY . 52213 1 46 329 LYS . 52213 1 47 330 ILE . 52213 1 48 331 PRO . 52213 1 49 332 GLN . 52213 1 50 333 THR . 52213 1 51 334 VAL . 52213 1 52 335 LEU . 52213 1 53 336 TRP . 52213 1 54 337 ARG . 52213 1 55 338 TYR . 52213 1 56 339 THR . 52213 1 57 340 GLY . 52213 1 58 341 THR . 52213 1 59 342 ARG . 52213 1 60 343 PRO . 52213 1 61 344 SER . 52213 1 62 345 ASN . 52213 1 63 346 LEU . 52213 1 64 347 ALA . 52213 1 65 348 ASN . 52213 1 66 349 ASN . 52213 1 67 350 THR . 52213 1 68 351 ILE . 52213 1 69 352 LEU . 52213 1 70 353 VAL . 52213 1 71 354 LYS . 52213 1 72 355 TRP . 52213 1 73 356 LEU . 52213 1 74 357 PRO . 52213 1 75 358 GLN . 52213 1 76 359 ASN . 52213 1 77 360 ASP . 52213 1 78 361 LEU . 52213 1 79 362 LEU . 52213 1 80 363 GLY . 52213 1 81 364 HIS . 52213 1 82 365 PRO . 52213 1 83 366 MET . 52213 1 84 367 THR . 52213 1 85 368 ARG . 52213 1 86 369 ALA . 52213 1 87 370 PHE . 52213 1 88 371 ILE . 52213 1 89 372 THR . 52213 1 90 373 HIS . 52213 1 91 374 ALA . 52213 1 92 375 GLY . 52213 1 93 376 SER . 52213 1 94 377 HIS . 52213 1 95 378 GLY . 52213 1 96 379 VAL . 52213 1 97 380 TYR . 52213 1 98 381 GLU . 52213 1 99 382 SER . 52213 1 100 383 ILE . 52213 1 101 384 ALA . 52213 1 102 385 ASN . 52213 1 103 386 GLY . 52213 1 104 387 VAL . 52213 1 105 388 PRO . 52213 1 106 389 MET . 52213 1 107 390 VAL . 52213 1 108 391 MET . 52213 1 109 392 MET . 52213 1 110 393 PRO . 52213 1 111 394 LEU . 52213 1 112 395 PHE . 52213 1 113 396 GLY . 52213 1 114 397 ASP . 52213 1 115 398 GLN . 52213 1 116 399 MET . 52213 1 117 400 ASP . 52213 1 118 401 ASN . 52213 1 119 402 ALA . 52213 1 120 403 LYS . 52213 1 121 404 ARG . 52213 1 122 405 MET . 52213 1 123 406 GLU . 52213 1 124 407 THR . 52213 1 125 408 LYS . 52213 1 126 409 GLY . 52213 1 127 410 ALA . 52213 1 128 411 GLY . 52213 1 129 412 VAL . 52213 1 130 413 THR . 52213 1 131 414 LEU . 52213 1 132 415 ASN . 52213 1 133 416 VAL . 52213 1 134 417 LEU . 52213 1 135 418 GLU . 52213 1 136 419 MET . 52213 1 137 420 THR . 52213 1 138 421 SER . 52213 1 139 422 GLU . 52213 1 140 423 ASP . 52213 1 141 424 LEU . 52213 1 142 425 GLU . 52213 1 143 426 ASN . 52213 1 144 427 ALA . 52213 1 145 428 LEU . 52213 1 146 429 LYS . 52213 1 147 430 ALA . 52213 1 148 431 VAL . 52213 1 149 432 ILE . 52213 1 150 433 ASN . 52213 1 151 434 ASP . 52213 1 152 435 LYS . 52213 1 153 436 SER . 52213 1 154 437 TYR . 52213 1 155 438 LYS . 52213 1 156 439 GLU . 52213 1 157 440 ASN . 52213 1 158 441 ILE . 52213 1 159 442 MET . 52213 1 160 443 ARG . 52213 1 161 444 LEU . 52213 1 162 445 SER . 52213 1 163 446 SER . 52213 1 164 447 LEU . 52213 1 165 448 HIS . 52213 1 166 449 LYS . 52213 1 167 450 ASP . 52213 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 52213 1 . LYS 2 2 52213 1 . PRO 3 3 52213 1 . LEU 4 4 52213 1 . SER 5 5 52213 1 . GLN 6 6 52213 1 . GLU 7 7 52213 1 . PHE 8 8 52213 1 . GLU 9 9 52213 1 . ALA 10 10 52213 1 . TYR 11 11 52213 1 . ILE 12 12 52213 1 . ASN 13 13 52213 1 . ALA 14 14 52213 1 . SER 15 15 52213 1 . GLY 16 16 52213 1 . GLU 17 17 52213 1 . HIS 18 18 52213 1 . GLY 19 19 52213 1 . ILE 20 20 52213 1 . VAL 21 21 52213 1 . VAL 22 22 52213 1 . PHE 23 23 52213 1 . SER 24 24 52213 1 . LEU 25 25 52213 1 . GLY 26 26 52213 1 . SER 27 27 52213 1 . MET 28 28 52213 1 . VAL 29 29 52213 1 . SER 30 30 52213 1 . GLU 31 31 52213 1 . ILE 32 32 52213 1 . PRO 33 33 52213 1 . GLU 34 34 52213 1 . LYS 35 35 52213 1 . LYS 36 36 52213 1 . ALA 37 37 52213 1 . MET 38 38 52213 1 . ALA 39 39 52213 1 . ILE 40 40 52213 1 . ALA 41 41 52213 1 . ASP 42 42 52213 1 . ALA 43 43 52213 1 . LEU 44 44 52213 1 . GLY 45 45 52213 1 . LYS 46 46 52213 1 . ILE 47 47 52213 1 . PRO 48 48 52213 1 . GLN 49 49 52213 1 . THR 50 50 52213 1 . VAL 51 51 52213 1 . LEU 52 52 52213 1 . TRP 53 53 52213 1 . ARG 54 54 52213 1 . TYR 55 55 52213 1 . THR 56 56 52213 1 . GLY 57 57 52213 1 . THR 58 58 52213 1 . ARG 59 59 52213 1 . PRO 60 60 52213 1 . SER 61 61 52213 1 . ASN 62 62 52213 1 . LEU 63 63 52213 1 . ALA 64 64 52213 1 . ASN 65 65 52213 1 . ASN 66 66 52213 1 . THR 67 67 52213 1 . ILE 68 68 52213 1 . LEU 69 69 52213 1 . VAL 70 70 52213 1 . LYS 71 71 52213 1 . TRP 72 72 52213 1 . LEU 73 73 52213 1 . PRO 74 74 52213 1 . GLN 75 75 52213 1 . ASN 76 76 52213 1 . ASP 77 77 52213 1 . LEU 78 78 52213 1 . LEU 79 79 52213 1 . GLY 80 80 52213 1 . HIS 81 81 52213 1 . PRO 82 82 52213 1 . MET 83 83 52213 1 . THR 84 84 52213 1 . ARG 85 85 52213 1 . ALA 86 86 52213 1 . PHE 87 87 52213 1 . ILE 88 88 52213 1 . THR 89 89 52213 1 . HIS 90 90 52213 1 . ALA 91 91 52213 1 . GLY 92 92 52213 1 . SER 93 93 52213 1 . HIS 94 94 52213 1 . GLY 95 95 52213 1 . VAL 96 96 52213 1 . TYR 97 97 52213 1 . GLU 98 98 52213 1 . SER 99 99 52213 1 . ILE 100 100 52213 1 . ALA 101 101 52213 1 . ASN 102 102 52213 1 . GLY 103 103 52213 1 . VAL 104 104 52213 1 . PRO 105 105 52213 1 . MET 106 106 52213 1 . VAL 107 107 52213 1 . MET 108 108 52213 1 . MET 109 109 52213 1 . PRO 110 110 52213 1 . LEU 111 111 52213 1 . PHE 112 112 52213 1 . GLY 113 113 52213 1 . ASP 114 114 52213 1 . GLN 115 115 52213 1 . MET 116 116 52213 1 . ASP 117 117 52213 1 . ASN 118 118 52213 1 . ALA 119 119 52213 1 . LYS 120 120 52213 1 . ARG 121 121 52213 1 . MET 122 122 52213 1 . GLU 123 123 52213 1 . THR 124 124 52213 1 . LYS 125 125 52213 1 . GLY 126 126 52213 1 . ALA 127 127 52213 1 . GLY 128 128 52213 1 . VAL 129 129 52213 1 . THR 130 130 52213 1 . LEU 131 131 52213 1 . ASN 132 132 52213 1 . VAL 133 133 52213 1 . LEU 134 134 52213 1 . GLU 135 135 52213 1 . MET 136 136 52213 1 . THR 137 137 52213 1 . SER 138 138 52213 1 . GLU 139 139 52213 1 . ASP 140 140 52213 1 . LEU 141 141 52213 1 . GLU 142 142 52213 1 . ASN 143 143 52213 1 . ALA 144 144 52213 1 . LEU 145 145 52213 1 . LYS 146 146 52213 1 . ALA 147 147 52213 1 . VAL 148 148 52213 1 . ILE 149 149 52213 1 . ASN 150 150 52213 1 . ASP 151 151 52213 1 . LYS 152 152 52213 1 . SER 153 153 52213 1 . TYR 154 154 52213 1 . LYS 155 155 52213 1 . GLU 156 156 52213 1 . ASN 157 157 52213 1 . ILE 158 158 52213 1 . MET 159 159 52213 1 . ARG 160 160 52213 1 . LEU 161 161 52213 1 . SER 162 162 52213 1 . SER 163 163 52213 1 . LEU 164 164 52213 1 . HIS 165 165 52213 1 . LYS 166 166 52213 1 . ASP 167 167 52213 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52213 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID 1 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 52213 _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) . . . . . . . . . . . . 52213 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 52213 _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) . . plasmid . . pET-28 . . . 52213 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID 52213 _Chem_comp.ID 1 _Chem_comp.Provenance . _Chem_comp.Name '3E08_20, 4-(trifluoromethyl)benzamide' _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C9H6F3N _Chem_comp.Formula_weight . _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details 'Smiles: C1=CC(=CC2=C1C=CN2)C(F)(F)F' _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52213 _Sample.ID 1 _Sample.Name 'sample 1' _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 'Ct of UGT1A4 monomer in presence of 3E08_20 ligand' '[U-98% 15N]' . . 1 $entity_1 . . 15 . . uM . . . . 52213 1 2 3E08_20 'natural abundance' . . 2 $entity_2 . . 250 . . uM . . . . 52213 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 52213 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 52213 1 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52213 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 52213 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 52213 _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 52213 1 pressure 1 . atm 52213 1 temperature 293 . K 52213 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52213 _Software.ID 1 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52213 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 52213 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Spectrometer 1' _NMR_spectrometer.Details COLDPROBE _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 52213 _Experiment_list.ID 1 _Experiment_list.Details 'Assignments made from UGT1A spectrum' 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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52213 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 52213 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift ref 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 . . . . . 52213 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52213 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 52213 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Ugt1aC_with_3e08_20 _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' . . . 52213 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 . . 52213 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 8.66369 . . . . . . . . 287 L H . 52213 1 2 . 1 . 1 4 4 LEU N N 15 123.62932 . . . . . . . . 287 L N . 52213 1 3 . 1 . 1 5 5 SER H H 1 9.12459 . . . . . . . . 288 S H . 52213 1 4 . 1 . 1 5 5 SER N N 15 117.50552 . . . . . . . . 288 S N . 52213 1 5 . 1 . 1 6 6 GLN H H 1 8.96103 . . . . . . . . 289 Q H . 52213 1 6 . 1 . 1 6 6 GLN N N 15 121.56687 . . . . . . . . 289 Q N . 52213 1 7 . 1 . 1 7 7 GLU H H 1 8.57000 . . . . . . . . 290 E H . 52213 1 8 . 1 . 1 7 7 GLU N N 15 119.31000 . . . . . . . . 290 E N . 52213 1 9 . 1 . 1 8 8 PHE H H 1 7.07765 . . . . . . . . 291 F H . 52213 1 10 . 1 . 1 8 8 PHE N N 15 114.99203 . . . . . . . . 291 F N . 52213 1 11 . 1 . 1 9 9 GLU H H 1 8.49166 . . . . . . . . 292 E H . 52213 1 12 . 1 . 1 9 9 GLU N N 15 120.44469 . . . . . . . . 292 E N . 52213 1 13 . 1 . 1 11 11 TYR H H 1 7.23049 . . . . . . . . 294 Y H . 52213 1 14 . 1 . 1 11 11 TYR N N 15 117.71040 . . . . . . . . 294 Y N . 52213 1 15 . 1 . 1 12 12 ILE H H 1 7.81453 . . . . . . . . 295 I H . 52213 1 16 . 1 . 1 12 12 ILE N N 15 118.13554 . . . . . . . . 295 I N . 52213 1 17 . 1 . 1 13 13 ASN H H 1 9.04738 . . . . . . . . 296 N H . 52213 1 18 . 1 . 1 13 13 ASN N N 15 123.22221 . . . . . . . . 296 N N . 52213 1 19 . 1 . 1 14 14 ALA H H 1 7.97458 . . . . . . . . 297 A H . 52213 1 20 . 1 . 1 14 14 ALA N N 15 121.28032 . . . . . . . . 297 A N . 52213 1 21 . 1 . 1 15 15 SER H H 1 7.70281 . . . . . . . . 298 S H . 52213 1 22 . 1 . 1 15 15 SER N N 15 115.93608 . . . . . . . . 298 S N . 52213 1 23 . 1 . 1 16 16 GLY H H 1 7.51555 . . . . . . . . 299 G H . 52213 1 24 . 1 . 1 16 16 GLY N N 15 109.31548 . . . . . . . . 299 G N . 52213 1 25 . 1 . 1 17 17 GLU H H 1 9.01695 . . . . . . . . 300 E H . 52213 1 26 . 1 . 1 17 17 GLU N N 15 122.69224 . . . . . . . . 300 E N . 52213 1 27 . 1 . 1 19 19 GLY H H 1 7.03502 . . . . . . . . 302 G H . 52213 1 28 . 1 . 1 19 19 GLY N N 15 106.06560 . . . . . . . . 302 G N . 52213 1 29 . 1 . 1 20 20 ILE H H 1 8.15959 . . . . . . . . 303 I H . 52213 1 30 . 1 . 1 20 20 ILE N N 15 107.97837 . . . . . . . . 303 I N . 52213 1 31 . 1 . 1 21 21 VAL H H 1 8.85490 . . . . . . . . 304 V H . 52213 1 32 . 1 . 1 21 21 VAL N N 15 121.50263 . . . . . . . . 304 V N . 52213 1 33 . 1 . 1 22 22 VAL H H 1 7.95732 . . . . . . . . 305 V H . 52213 1 34 . 1 . 1 22 22 VAL N N 15 126.06467 . . . . . . . . 305 V N . 52213 1 35 . 1 . 1 23 23 PHE H H 1 9.36326 . . . . . . . . 306 F H . 52213 1 36 . 1 . 1 23 23 PHE N N 15 130.45773 . . . . . . . . 306 F N . 52213 1 37 . 1 . 1 32 32 ILE H H 1 8.33763 . . . . . . . . 315 I H . 52213 1 38 . 1 . 1 32 32 ILE N N 15 125.37360 . . . . . . . . 315 I N . 52213 1 39 . 1 . 1 35 35 LYS H H 1 9.10990 . . . . . . . . 318 K H . 52213 1 40 . 1 . 1 35 35 LYS N N 15 116.63392 . . . . . . . . 318 K N . 52213 1 41 . 1 . 1 36 36 LYS H H 1 7.25469 . . . . . . . . 319 K H . 52213 1 42 . 1 . 1 36 36 LYS N N 15 119.07954 . . . . . . . . 319 K N . 52213 1 43 . 1 . 1 37 37 ALA H H 1 8.58579 . . . . . . . . 320 A H . 52213 1 44 . 1 . 1 37 37 ALA N N 15 123.36478 . . . . . . . . 320 A N . 52213 1 45 . 1 . 1 38 38 MET H H 1 8.22968 . . . . . . . . 321 M H . 52213 1 46 . 1 . 1 38 38 MET N N 15 114.65441 . . . . . . . . 321 M N . 52213 1 47 . 1 . 1 39 39 ALA H H 1 7.52046 . . . . . . . . 322 A H . 52213 1 48 . 1 . 1 39 39 ALA N N 15 124.71571 . . . . . . . . 322 A N . 52213 1 49 . 1 . 1 40 40 ILE H H 1 8.06836 . . . . . . . . 323 I H . 52213 1 50 . 1 . 1 40 40 ILE N N 15 117.69431 . . . . . . . . 323 I N . 52213 1 51 . 1 . 1 42 42 ASP H H 1 7.96861 . . . . . . . . 325 D H . 52213 1 52 . 1 . 1 42 42 ASP N N 15 117.08843 . . . . . . . . 325 D N . 52213 1 53 . 1 . 1 43 43 ALA H H 1 7.45000 . . . . . . . . 326 A H . 52213 1 54 . 1 . 1 43 43 ALA N N 15 121.81153 . . . . . . . . 326 A N . 52213 1 55 . 1 . 1 44 44 LEU H H 1 8.12175 . . . . . . . . 327 L H . 52213 1 56 . 1 . 1 44 44 LEU N N 15 113.17926 . . . . . . . . 327 L N . 52213 1 57 . 1 . 1 45 45 GLY H H 1 7.22928 . . . . . . . . 328 G H . 52213 1 58 . 1 . 1 45 45 GLY N N 15 105.63774 . . . . . . . . 328 G N . 52213 1 59 . 1 . 1 47 47 ILE H H 1 6.98595 . . . . . . . . 330 I H . 52213 1 60 . 1 . 1 47 47 ILE N N 15 111.66840 . . . . . . . . 330 I N . 52213 1 61 . 1 . 1 49 49 GLN H H 1 6.74755 . . . . . . . . 332 Q H . 52213 1 62 . 1 . 1 49 49 GLN N N 15 118.34400 . . . . . . . . 332 Q N . 52213 1 63 . 1 . 1 51 51 VAL H H 1 9.23728 . . . . . . . . 334 V H . 52213 1 64 . 1 . 1 51 51 VAL N N 15 128.67834 . . . . . . . . 334 V N . 52213 1 65 . 1 . 1 52 52 LEU H H 1 8.76587 . . . . . . . . 335 L H . 52213 1 66 . 1 . 1 52 52 LEU N N 15 127.43441 . . . . . . . . 335 L N . 52213 1 67 . 1 . 1 53 53 TRP H H 1 9.28628 . . . . . . . . 336 W H . 52213 1 68 . 1 . 1 53 53 TRP N N 15 127.30757 . . . . . . . . 336 W N . 52213 1 69 . 1 . 1 54 54 ARG H H 1 8.72455 . . . . . . . . 337 R H . 52213 1 70 . 1 . 1 54 54 ARG N N 15 127.41946 . . . . . . . . 337 R N . 52213 1 71 . 1 . 1 55 55 TYR H H 1 8.29279 . . . . . . . . 338 Y H . 52213 1 72 . 1 . 1 55 55 TYR N N 15 132.02174 . . . . . . . . 338 Y N . 52213 1 73 . 1 . 1 56 56 THR H H 1 8.06684 . . . . . . . . 339 T H . 52213 1 74 . 1 . 1 56 56 THR N N 15 116.06578 . . . . . . . . 339 T N . 52213 1 75 . 1 . 1 58 58 THR H H 1 8.61971 . . . . . . . . 341 T H . 52213 1 76 . 1 . 1 58 58 THR N N 15 116.14089 . . . . . . . . 341 T N . 52213 1 77 . 1 . 1 59 59 ARG H H 1 8.82671 . . . . . . . . 342 R H . 52213 1 78 . 1 . 1 59 59 ARG N N 15 130.22313 . . . . . . . . 342 R N . 52213 1 79 . 1 . 1 61 61 SER H H 1 9.31023 . . . . . . . . 344 S H . 52213 1 80 . 1 . 1 61 61 SER N N 15 120.24494 . . . . . . . . 344 S N . 52213 1 81 . 1 . 1 62 62 ASN H H 1 8.87936 . . . . . . . . 345 N H . 52213 1 82 . 1 . 1 62 62 ASN N N 15 118.81491 . . . . . . . . 345 N N . 52213 1 83 . 1 . 1 63 63 LEU H H 1 6.87656 . . . . . . . . 346 L H . 52213 1 84 . 1 . 1 63 63 LEU N N 15 120.17751 . . . . . . . . 346 L N . 52213 1 85 . 1 . 1 64 64 ALA H H 1 9.68703 . . . . . . . . 347 A H . 52213 1 86 . 1 . 1 64 64 ALA N N 15 133.23685 . . . . . . . . 347 A N . 52213 1 87 . 1 . 1 65 65 ASN H H 1 8.70685 . . . . . . . . 348 N H . 52213 1 88 . 1 . 1 65 65 ASN N N 15 116.37113 . . . . . . . . 348 N N . 52213 1 89 . 1 . 1 68 68 ILE H H 1 9.34219 . . . . . . . . 351 I H . 52213 1 90 . 1 . 1 68 68 ILE N N 15 128.98566 . . . . . . . . 351 I N . 52213 1 91 . 1 . 1 69 69 LEU H H 1 8.36387 . . . . . . . . 352 L H . 52213 1 92 . 1 . 1 69 69 LEU N N 15 126.89244 . . . . . . . . 352 L N . 52213 1 93 . 1 . 1 70 70 VAL H H 1 8.71672 . . . . . . . . 353 V H . 52213 1 94 . 1 . 1 70 70 VAL N N 15 117.00011 . . . . . . . . 353 V N . 52213 1 95 . 1 . 1 72 72 TRP H H 1 7.65413 . . . . . . . . 355 W H . 52213 1 96 . 1 . 1 72 72 TRP N N 15 117.26489 . . . . . . . . 355 W N . 52213 1 97 . 1 . 1 73 73 LEU H H 1 7.10581 . . . . . . . . 356 L H . 52213 1 98 . 1 . 1 73 73 LEU N N 15 119.77610 . . . . . . . . 356 L N . 52213 1 99 . 1 . 1 75 75 GLN H H 1 7.47510 . . . . . . . . 358 Q H . 52213 1 100 . 1 . 1 75 75 GLN N N 15 125.34602 . . . . . . . . 358 Q N . 52213 1 101 . 1 . 1 76 76 ASN H H 1 8.65492 . . . . . . . . 359 N H . 52213 1 102 . 1 . 1 76 76 ASN N N 15 117.12801 . . . . . . . . 359 N N . 52213 1 103 . 1 . 1 77 77 ASP H H 1 7.87403 . . . . . . . . 360 D H . 52213 1 104 . 1 . 1 77 77 ASP N N 15 118.74586 . . . . . . . . 360 D N . 52213 1 105 . 1 . 1 80 80 GLY H H 1 7.13331 . . . . . . . . 363 G H . 52213 1 106 . 1 . 1 80 80 GLY N N 15 103.74166 . . . . . . . . 363 G N . 52213 1 107 . 1 . 1 81 81 HIS H H 1 7.69599 . . . . . . . . 364 H H . 52213 1 108 . 1 . 1 81 81 HIS N N 15 125.60968 . . . . . . . . 364 H N . 52213 1 109 . 1 . 1 83 83 MET H H 1 10.93427 . . . . . . . . 366 M H . 52213 1 110 . 1 . 1 83 83 MET N N 15 118.43916 . . . . . . . . 366 M N . 52213 1 111 . 1 . 1 84 84 THR H H 1 8.16851 . . . . . . . . 367 T H . 52213 1 112 . 1 . 1 84 84 THR N N 15 120.82554 . . . . . . . . 367 T N . 52213 1 113 . 1 . 1 85 85 ARG H H 1 9.87862 . . . . . . . . 368 R H . 52213 1 114 . 1 . 1 85 85 ARG N N 15 125.27055 . . . . . . . . 368 R N . 52213 1 115 . 1 . 1 86 86 ALA H H 1 7.21945 . . . . . . . . 369 A H . 52213 1 116 . 1 . 1 86 86 ALA N N 15 112.17549 . . . . . . . . 369 A N . 52213 1 117 . 1 . 1 87 87 PHE H H 1 7.98740 . . . . . . . . 370 F H . 52213 1 118 . 1 . 1 87 87 PHE N N 15 122.13701 . . . . . . . . 370 F N . 52213 1 119 . 1 . 1 88 88 ILE H H 1 9.41454 . . . . . . . . 371 I H . 52213 1 120 . 1 . 1 88 88 ILE N N 15 128.26439 . . . . . . . . 371 I N . 52213 1 121 . 1 . 1 91 91 ALA H H 1 8.44068 . . . . . . . . 374 A H . 52213 1 122 . 1 . 1 91 91 ALA N N 15 112.96585 . . . . . . . . 374 A N . 52213 1 123 . 1 . 1 92 92 GLY H H 1 8.42353 . . . . . . . . 375 G H . 52213 1 124 . 1 . 1 92 92 GLY N N 15 104.46134 . . . . . . . . 375 G N . 52213 1 125 . 1 . 1 93 93 SER H H 1 8.93762 . . . . . . . . 376 S H . 52213 1 126 . 1 . 1 93 93 SER N N 15 117.97202 . . . . . . . . 376 S N . 52213 1 127 . 1 . 1 95 95 GLY H H 1 8.26665 . . . . . . . . 378 G H . 52213 1 128 . 1 . 1 95 95 GLY N N 15 108.44886 . . . . . . . . 378 G N . 52213 1 129 . 1 . 1 96 96 VAL H H 1 7.97040 . . . . . . . . 379 V H . 52213 1 130 . 1 . 1 96 96 VAL N N 15 120.54369 . . . . . . . . 379 V N . 52213 1 131 . 1 . 1 100 100 ILE H H 1 8.46716 . . . . . . . . 383 I H . 52213 1 132 . 1 . 1 100 100 ILE N N 15 118.97399 . . . . . . . . 383 I N . 52213 1 133 . 1 . 1 101 101 ALA H H 1 8.32021 . . . . . . . . 384 A H . 52213 1 134 . 1 . 1 101 101 ALA N N 15 121.50507 . . . . . . . . 384 A N . 52213 1 135 . 1 . 1 102 102 ASN H H 1 7.27058 . . . . . . . . 385 N H . 52213 1 136 . 1 . 1 102 102 ASN N N 15 110.99238 . . . . . . . . 385 N N . 52213 1 137 . 1 . 1 103 103 GLY H H 1 7.98883 . . . . . . . . 386 G H . 52213 1 138 . 1 . 1 103 103 GLY N N 15 111.95191 . . . . . . . . 386 G N . 52213 1 139 . 1 . 1 104 104 VAL H H 1 8.21175 . . . . . . . . 387 V H . 52213 1 140 . 1 . 1 104 104 VAL N N 15 121.95030 . . . . . . . . 387 V N . 52213 1 141 . 1 . 1 106 106 MET H H 1 7.33022 . . . . . . . . 389 M H . 52213 1 142 . 1 . 1 106 106 MET N N 15 113.88632 . . . . . . . . 389 M N . 52213 1 143 . 1 . 1 107 107 VAL H H 1 8.44385 . . . . . . . . 390 V H . 52213 1 144 . 1 . 1 107 107 VAL N N 15 120.97436 . . . . . . . . 390 V N . 52213 1 145 . 1 . 1 108 108 MET H H 1 9.08162 . . . . . . . . 391 M H . 52213 1 146 . 1 . 1 108 108 MET N N 15 125.23720 . . . . . . . . 391 M N . 52213 1 147 . 1 . 1 109 109 MET H H 1 9.15747 . . . . . . . . 392 M H . 52213 1 148 . 1 . 1 109 109 MET N N 15 122.27177 . . . . . . . . 392 M N . 52213 1 149 . 1 . 1 114 114 ASP H H 1 8.93404 . . . . . . . . 397 D H . 52213 1 150 . 1 . 1 114 114 ASP N N 15 123.40390 . . . . . . . . 397 D N . 52213 1 151 . 1 . 1 115 115 GLN H H 1 7.57602 . . . . . . . . 398 Q H . 52213 1 152 . 1 . 1 115 115 GLN N N 15 119.86461 . . . . . . . . 398 Q N . 52213 1 153 . 1 . 1 117 117 ASP H H 1 7.88976 . . . . . . . . 400 D H . 52213 1 154 . 1 . 1 117 117 ASP N N 15 120.37454 . . . . . . . . 400 D N . 52213 1 155 . 1 . 1 118 118 ASN H H 1 8.19199 . . . . . . . . 401 N H . 52213 1 156 . 1 . 1 118 118 ASN N N 15 119.61330 . . . . . . . . 401 N N . 52213 1 157 . 1 . 1 119 119 ALA H H 1 8.62748 . . . . . . . . 402 A H . 52213 1 158 . 1 . 1 119 119 ALA N N 15 122.38721 . . . . . . . . 402 A N . 52213 1 159 . 1 . 1 123 123 GLU H H 1 9.01695 . . . . . . . . 406 E H . 52213 1 160 . 1 . 1 123 123 GLU N N 15 122.69224 . . . . . . . . 406 E N . 52213 1 161 . 1 . 1 124 124 THR H H 1 8.38356 . . . . . . . . 407 T H . 52213 1 162 . 1 . 1 124 124 THR N N 15 117.69768 . . . . . . . . 407 T N . 52213 1 163 . 1 . 1 125 125 LYS H H 1 7.39749 . . . . . . . . 408 K H . 52213 1 164 . 1 . 1 125 125 LYS N N 15 118.28087 . . . . . . . . 408 K N . 52213 1 165 . 1 . 1 126 126 GLY H H 1 7.90728 . . . . . . . . 409 G H . 52213 1 166 . 1 . 1 126 126 GLY N N 15 107.49593 . . . . . . . . 409 G N . 52213 1 167 . 1 . 1 128 128 GLY H H 1 7.23958 . . . . . . . . 411 G H . 52213 1 168 . 1 . 1 128 128 GLY N N 15 104.65789 . . . . . . . . 411 G N . 52213 1 169 . 1 . 1 129 129 VAL H H 1 7.73271 . . . . . . . . 412 V H . 52213 1 170 . 1 . 1 129 129 VAL N N 15 116.76084 . . . . . . . . 412 V N . 52213 1 171 . 1 . 1 130 130 THR H H 1 8.50081 . . . . . . . . 413 T H . 52213 1 172 . 1 . 1 130 130 THR N N 15 123.65844 . . . . . . . . 413 T N . 52213 1 173 . 1 . 1 131 131 LEU H H 1 9.07880 . . . . . . . . 414 L H . 52213 1 174 . 1 . 1 131 131 LEU N N 15 126.87985 . . . . . . . . 414 L N . 52213 1 175 . 1 . 1 132 132 ASN H H 1 8.70928 . . . . . . . . 415 N H . 52213 1 176 . 1 . 1 132 132 ASN N N 15 119.81898 . . . . . . . . 415 N N . 52213 1 177 . 1 . 1 133 133 VAL H H 1 8.89696 . . . . . . . . 416 V H . 52213 1 178 . 1 . 1 133 133 VAL N N 15 123.21275 . . . . . . . . 416 V N . 52213 1 179 . 1 . 1 135 135 GLU H H 1 7.14296 . . . . . . . . 418 E H . 52213 1 180 . 1 . 1 135 135 GLU N N 15 115.83356 . . . . . . . . 418 E N . 52213 1 181 . 1 . 1 136 136 MET H H 1 7.82957 . . . . . . . . 419 M H . 52213 1 182 . 1 . 1 136 136 MET N N 15 119.57215 . . . . . . . . 419 M N . 52213 1 183 . 1 . 1 137 137 THR H H 1 8.95838 . . . . . . . . 420 T H . 52213 1 184 . 1 . 1 137 137 THR N N 15 115.11073 . . . . . . . . 420 T N . 52213 1 185 . 1 . 1 138 138 SER H H 1 9.08536 . . . . . . . . 421 S H . 52213 1 186 . 1 . 1 138 138 SER N N 15 114.53004 . . . . . . . . 421 S N . 52213 1 187 . 1 . 1 139 139 GLU H H 1 8.59058 . . . . . . . . 422 E H . 52213 1 188 . 1 . 1 139 139 GLU N N 15 119.12972 . . . . . . . . 422 E N . 52213 1 189 . 1 . 1 140 140 ASP H H 1 7.65320 . . . . . . . . 423 D H . 52213 1 190 . 1 . 1 140 140 ASP N N 15 117.90977 . . . . . . . . 423 D N . 52213 1 191 . 1 . 1 141 141 LEU H H 1 7.39459 . . . . . . . . 424 L H . 52213 1 192 . 1 . 1 141 141 LEU N N 15 120.56242 . . . . . . . . 424 L N . 52213 1 193 . 1 . 1 142 142 GLU H H 1 8.88184 . . . . . . . . 425 E H . 52213 1 194 . 1 . 1 142 142 GLU N N 15 121.66817 . . . . . . . . 425 E N . 52213 1 195 . 1 . 1 143 143 ASN H H 1 8.59033 . . . . . . . . 426 N H . 52213 1 196 . 1 . 1 143 143 ASN N N 15 115.29575 . . . . . . . . 426 N N . 52213 1 197 . 1 . 1 144 144 ALA H H 1 7.75042 . . . . . . . . 427 A H . 52213 1 198 . 1 . 1 144 144 ALA N N 15 123.86705 . . . . . . . . 427 A N . 52213 1 199 . 1 . 1 145 145 LEU H H 1 8.17075 . . . . . . . . 428 L H . 52213 1 200 . 1 . 1 145 145 LEU N N 15 116.64626 . . . . . . . . 428 L N . 52213 1 201 . 1 . 1 146 146 LYS H H 1 8.19544 . . . . . . . . 429 K H . 52213 1 202 . 1 . 1 146 146 LYS N N 15 115.79153 . . . . . . . . 429 K N . 52213 1 203 . 1 . 1 147 147 ALA H H 1 7.72629 . . . . . . . . 430 A H . 52213 1 204 . 1 . 1 147 147 ALA N N 15 121.41337 . . . . . . . . 430 A N . 52213 1 205 . 1 . 1 148 148 VAL H H 1 7.60708 . . . . . . . . 431 V H . 52213 1 206 . 1 . 1 148 148 VAL N N 15 110.12963 . . . . . . . . 431 V N . 52213 1 207 . 1 . 1 149 149 ILE H H 1 7.86292 . . . . . . . . 432 I H . 52213 1 208 . 1 . 1 149 149 ILE N N 15 116.41729 . . . . . . . . 432 I N . 52213 1 209 . 1 . 1 150 150 ASN H H 1 7.77865 . . . . . . . . 433 N H . 52213 1 210 . 1 . 1 150 150 ASN N N 15 114.06937 . . . . . . . . 433 N N . 52213 1 211 . 1 . 1 151 151 ASP H H 1 8.52399 . . . . . . . . 434 D H . 52213 1 212 . 1 . 1 151 151 ASP N N 15 121.92342 . . . . . . . . 434 D N . 52213 1 213 . 1 . 1 152 152 LYS H H 1 8.87007 . . . . . . . . 435 K H . 52213 1 214 . 1 . 1 152 152 LYS N N 15 126.65411 . . . . . . . . 435 K N . 52213 1 215 . 1 . 1 153 153 SER H H 1 8.66750 . . . . . . . . 436 S H . 52213 1 216 . 1 . 1 153 153 SER N N 15 115.89716 . . . . . . . . 436 S N . 52213 1 217 . 1 . 1 154 154 TYR H H 1 7.01564 . . . . . . . . 437 Y H . 52213 1 218 . 1 . 1 154 154 TYR N N 15 119.79471 . . . . . . . . 437 Y N . 52213 1 219 . 1 . 1 155 155 LYS H H 1 8.08977 . . . . . . . . 438 K H . 52213 1 220 . 1 . 1 155 155 LYS N N 15 120.57204 . . . . . . . . 438 K N . 52213 1 221 . 1 . 1 156 156 GLU H H 1 8.21883 . . . . . . . . 439 E H . 52213 1 222 . 1 . 1 156 156 GLU N N 15 117.76345 . . . . . . . . 439 E N . 52213 1 223 . 1 . 1 157 157 ASN H H 1 8.71410 . . . . . . . . 440 N H . 52213 1 224 . 1 . 1 157 157 ASN N N 15 117.77360 . . . . . . . . 440 N N . 52213 1 225 . 1 . 1 158 158 ILE H H 1 8.57100 . . . . . . . . 441 I H . 52213 1 226 . 1 . 1 158 158 ILE N N 15 121.54440 . . . . . . . . 441 I N . 52213 1 227 . 1 . 1 159 159 MET H H 1 8.31383 . . . . . . . . 442 M H . 52213 1 228 . 1 . 1 159 159 MET N N 15 122.79781 . . . . . . . . 442 M N . 52213 1 229 . 1 . 1 160 160 ARG H H 1 7.63972 . . . . . . . . 443 R H . 52213 1 230 . 1 . 1 160 160 ARG N N 15 119.01399 . . . . . . . . 443 R N . 52213 1 231 . 1 . 1 161 161 LEU H H 1 7.52969 . . . . . . . . 444 L H . 52213 1 232 . 1 . 1 161 161 LEU N N 15 118.40154 . . . . . . . . 444 L N . 52213 1 233 . 1 . 1 162 162 SER H H 1 8.05331 . . . . . . . . 445 S H . 52213 1 234 . 1 . 1 162 162 SER N N 15 114.16782 . . . . . . . . 445 S N . 52213 1 235 . 1 . 1 163 163 SER H H 1 7.93043 . . . . . . . . 446 S H . 52213 1 236 . 1 . 1 163 163 SER N N 15 115.63992 . . . . . . . . 446 S N . 52213 1 237 . 1 . 1 164 164 LEU H H 1 7.78961 . . . . . . . . 447 L H . 52213 1 238 . 1 . 1 164 164 LEU N N 15 122.16943 . . . . . . . . 447 L N . 52213 1 239 . 1 . 1 165 165 HIS H H 1 8.03183 . . . . . . . . 448 H H . 52213 1 240 . 1 . 1 165 165 HIS N N 15 119.40945 . . . . . . . . 448 H N . 52213 1 241 . 1 . 1 166 166 LYS H H 1 7.98583 . . . . . . . . 449 K H . 52213 1 242 . 1 . 1 166 166 LYS N N 15 123.28496 . . . . . . . . 449 K N . 52213 1 243 . 1 . 1 167 167 ASP H H 1 7.98113 . . . . . . . . 450 D H . 52213 1 244 . 1 . 1 167 167 ASP N N 15 127.28973 . . . . . . . . 450 D N . 52213 1 stop_ save_