data_53715 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53715 _Entry.Title ; Chemical shifts assignments for the second bromodomain of BRD4 (BRD4 BD2) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-04-10 _Entry.Accession_date 2026-04-10 _Entry.Last_release_date 2026-04-10 _Entry.Original_release_date 2026-04-10 _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 Alisa Dengler . S. . 0009-0005-5871-5986 53715 2 Reid Alderson . . . 0000-0001-5163-2276 53715 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53715 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 313 53715 '15N chemical shifts' 101 53715 '1H chemical shifts' 101 53715 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 . . 2026-05-26 . original BMRB . 53715 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15057 'C-terminal Bromodomain of Brd4' 53715 BMRB 50146 'the second bromodomain of BRD4 (BRD4-BD2)' 53715 BMRB 51417 'apo Bromodomain 2 (BD2) of BRD4' 53715 PDB 2ouo . 53715 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53715 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Bromodomain dimers: a case study of BRD4 and family-wide AlphaFold predictions ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Struct. Dyn.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2026 _Citation.Details 'Special Issue of "Structural Dynaimcs" in recognition of John L. Markley' 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 Alisa Dengler . S. . . 53715 1 2 Reid Alderson . . . . 53715 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53715 _Assembly.ID 1 _Assembly.Name 'BRD4 BD2' _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 yes _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 'BRD4 BD2' 1 $entity_1 . . yes native yes yes . . 'mostly monomeric under these conditions (0.2 mM protein concentration at 310 K) but exchanges with dimer' 53715 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53715 _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 ; EKSSKVSEQLKCCSGILKEM FAKKHAAYAWPFYKPVDVEA LGLHDYCDIIKHPMDMSTIK SKLEAREYRDAQEFGADVRL MFSNCYKYNPPDHEVVAMAR KLQDVFEMRFAKMPDE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 345-460 _Entity.Polymer_author_seq_details 345-460 _Entity.Ambiguous_conformational_states yes _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 116 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniProt O60885 . BRD4 . . . . . . . . . . . . . . 53715 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 1 345 GLU . 53715 1 2 346 LYS . 53715 1 3 347 SER . 53715 1 4 348 SER . 53715 1 5 349 LYS . 53715 1 6 350 VAL . 53715 1 7 351 SER . 53715 1 8 352 GLU . 53715 1 9 353 GLN . 53715 1 10 354 LEU . 53715 1 11 355 LYS . 53715 1 12 356 CYS . 53715 1 13 357 CYS . 53715 1 14 358 SER . 53715 1 15 359 GLY . 53715 1 16 360 ILE . 53715 1 17 361 LEU . 53715 1 18 362 LYS . 53715 1 19 363 GLU . 53715 1 20 364 MET . 53715 1 21 365 PHE . 53715 1 22 366 ALA . 53715 1 23 367 LYS . 53715 1 24 368 LYS . 53715 1 25 369 HIS . 53715 1 26 370 ALA . 53715 1 27 371 ALA . 53715 1 28 372 TYR . 53715 1 29 373 ALA . 53715 1 30 374 TRP . 53715 1 31 375 PRO . 53715 1 32 376 PHE . 53715 1 33 377 TYR . 53715 1 34 378 LYS . 53715 1 35 379 PRO . 53715 1 36 380 VAL . 53715 1 37 381 ASP . 53715 1 38 382 VAL . 53715 1 39 383 GLU . 53715 1 40 384 ALA . 53715 1 41 385 LEU . 53715 1 42 386 GLY . 53715 1 43 387 LEU . 53715 1 44 388 HIS . 53715 1 45 389 ASP . 53715 1 46 390 TYR . 53715 1 47 391 CYS . 53715 1 48 392 ASP . 53715 1 49 393 ILE . 53715 1 50 394 ILE . 53715 1 51 395 LYS . 53715 1 52 396 HIS . 53715 1 53 397 PRO . 53715 1 54 398 MET . 53715 1 55 399 ASP . 53715 1 56 400 MET . 53715 1 57 401 SER . 53715 1 58 402 THR . 53715 1 59 403 ILE . 53715 1 60 404 LYS . 53715 1 61 405 SER . 53715 1 62 406 LYS . 53715 1 63 407 LEU . 53715 1 64 408 GLU . 53715 1 65 409 ALA . 53715 1 66 410 ARG . 53715 1 67 411 GLU . 53715 1 68 412 TYR . 53715 1 69 413 ARG . 53715 1 70 414 ASP . 53715 1 71 415 ALA . 53715 1 72 416 GLN . 53715 1 73 417 GLU . 53715 1 74 418 PHE . 53715 1 75 419 GLY . 53715 1 76 420 ALA . 53715 1 77 421 ASP . 53715 1 78 422 VAL . 53715 1 79 423 ARG . 53715 1 80 424 LEU . 53715 1 81 425 MET . 53715 1 82 426 PHE . 53715 1 83 427 SER . 53715 1 84 428 ASN . 53715 1 85 429 CYS . 53715 1 86 430 TYR . 53715 1 87 431 LYS . 53715 1 88 432 TYR . 53715 1 89 433 ASN . 53715 1 90 434 PRO . 53715 1 91 435 PRO . 53715 1 92 436 ASP . 53715 1 93 437 HIS . 53715 1 94 438 GLU . 53715 1 95 439 VAL . 53715 1 96 440 VAL . 53715 1 97 441 ALA . 53715 1 98 442 MET . 53715 1 99 443 ALA . 53715 1 100 444 ARG . 53715 1 101 445 LYS . 53715 1 102 446 LEU . 53715 1 103 447 GLN . 53715 1 104 448 ASP . 53715 1 105 449 VAL . 53715 1 106 450 PHE . 53715 1 107 451 GLU . 53715 1 108 452 MET . 53715 1 109 453 ARG . 53715 1 110 454 PHE . 53715 1 111 455 ALA . 53715 1 112 456 LYS . 53715 1 113 457 MET . 53715 1 114 458 PRO . 53715 1 115 459 ASP . 53715 1 116 460 GLU . 53715 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 . GLU 1 1 53715 1 . LYS 2 2 53715 1 . SER 3 3 53715 1 . SER 4 4 53715 1 . LYS 5 5 53715 1 . VAL 6 6 53715 1 . SER 7 7 53715 1 . GLU 8 8 53715 1 . GLN 9 9 53715 1 . LEU 10 10 53715 1 . LYS 11 11 53715 1 . CYS 12 12 53715 1 . CYS 13 13 53715 1 . SER 14 14 53715 1 . GLY 15 15 53715 1 . ILE 16 16 53715 1 . LEU 17 17 53715 1 . LYS 18 18 53715 1 . GLU 19 19 53715 1 . MET 20 20 53715 1 . PHE 21 21 53715 1 . ALA 22 22 53715 1 . LYS 23 23 53715 1 . LYS 24 24 53715 1 . HIS 25 25 53715 1 . ALA 26 26 53715 1 . ALA 27 27 53715 1 . TYR 28 28 53715 1 . ALA 29 29 53715 1 . TRP 30 30 53715 1 . PRO 31 31 53715 1 . PHE 32 32 53715 1 . TYR 33 33 53715 1 . LYS 34 34 53715 1 . PRO 35 35 53715 1 . VAL 36 36 53715 1 . ASP 37 37 53715 1 . VAL 38 38 53715 1 . GLU 39 39 53715 1 . ALA 40 40 53715 1 . LEU 41 41 53715 1 . GLY 42 42 53715 1 . LEU 43 43 53715 1 . HIS 44 44 53715 1 . ASP 45 45 53715 1 . TYR 46 46 53715 1 . CYS 47 47 53715 1 . ASP 48 48 53715 1 . ILE 49 49 53715 1 . ILE 50 50 53715 1 . LYS 51 51 53715 1 . HIS 52 52 53715 1 . PRO 53 53 53715 1 . MET 54 54 53715 1 . ASP 55 55 53715 1 . MET 56 56 53715 1 . SER 57 57 53715 1 . THR 58 58 53715 1 . ILE 59 59 53715 1 . LYS 60 60 53715 1 . SER 61 61 53715 1 . LYS 62 62 53715 1 . LEU 63 63 53715 1 . GLU 64 64 53715 1 . ALA 65 65 53715 1 . ARG 66 66 53715 1 . GLU 67 67 53715 1 . TYR 68 68 53715 1 . ARG 69 69 53715 1 . ASP 70 70 53715 1 . ALA 71 71 53715 1 . GLN 72 72 53715 1 . GLU 73 73 53715 1 . PHE 74 74 53715 1 . GLY 75 75 53715 1 . ALA 76 76 53715 1 . ASP 77 77 53715 1 . VAL 78 78 53715 1 . ARG 79 79 53715 1 . LEU 80 80 53715 1 . MET 81 81 53715 1 . PHE 82 82 53715 1 . SER 83 83 53715 1 . ASN 84 84 53715 1 . CYS 85 85 53715 1 . TYR 86 86 53715 1 . LYS 87 87 53715 1 . TYR 88 88 53715 1 . ASN 89 89 53715 1 . PRO 90 90 53715 1 . PRO 91 91 53715 1 . ASP 92 92 53715 1 . HIS 93 93 53715 1 . GLU 94 94 53715 1 . VAL 95 95 53715 1 . VAL 96 96 53715 1 . ALA 97 97 53715 1 . MET 98 98 53715 1 . ALA 99 99 53715 1 . ARG 100 100 53715 1 . LYS 101 101 53715 1 . LEU 102 102 53715 1 . GLN 103 103 53715 1 . ASP 104 104 53715 1 . VAL 105 105 53715 1 . PHE 106 106 53715 1 . GLU 107 107 53715 1 . MET 108 108 53715 1 . ARG 109 109 53715 1 . PHE 110 110 53715 1 . ALA 111 111 53715 1 . LYS 112 112 53715 1 . MET 113 113 53715 1 . PRO 114 114 53715 1 . ASP 115 115 53715 1 . GLU 116 116 53715 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 53715 _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 . . . . . . . . . . . BRD4 'residues 345-460' 53715 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 53715 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . HS_Brd4_BD2_pET-29b(+) . . 'His6-SUMO tag preceding the first residue. The His6-SUMO tag was cleaved off before NMR data collection.' 53715 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53715 _Sample.ID 1 _Sample.Name '13C/15N-labeled BRD4 BD2' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.2 mM total protein concentration at 310 K. Buffer contained 25 mM MES, 50 mM NaCl, 1 mM TCEP, 0.5 mM EDTA at pH 6.5. The protein exists in a monomer-dimer equilibrium that is shifted toward the monomer under these conditions. ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BRD4 BD2' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.2 . . mM . . . . 53715 1 2 MES 'natural abundance' . . . . . . 25 . . mM . . . . 53715 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 53715 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 53715 1 5 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 53715 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 53715 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'NMR assignment conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 53715 1 pH 6.5 . pH 53715 1 pressure 1 . atm 53715 1 temperature 310 . K 53715 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53715 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53715 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53715 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53715 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53715 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53715 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53715 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 500 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53715 _Experiment_list.ID 1 _Experiment_list.Details 'spectra referenced to DSS via 1H chemical shift, indirectly for 13C and 15N.' 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 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53715 1 2 '3D HN(CA)CO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53715 1 3 '3D HNCA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53715 1 4 '3D HN(CO)CA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53715 1 5 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53715 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 53715 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'BRD4 BD2 chemical shifts' _Chem_shift_reference.Details 'referenced to 1H chemical shift of DSS directly, indirectly for 15N and 13C.' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 53715 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53715 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53715 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 53715 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assigned BRD4 BD2 chemical shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCO' . . . 53715 1 2 '3D HN(CA)CO' . . . 53715 1 3 '3D HNCA' . . . 53715 1 4 '3D HN(CO)CA' . . . 53715 1 5 '3D HNCACB' . . . 53715 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 3 $software_3 . . 53715 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 2 2 LYS C C 13 176.502 . . . . . . . . 346 K C . 53715 1 2 . 1 . 1 2 2 LYS CA C 13 56.856 . . . . . . . . 346 K CA . 53715 1 3 . 1 . 1 3 3 SER H H 1 8.502 . . . . . . . . 347 S HN . 53715 1 4 . 1 . 1 3 3 SER C C 13 174.925 . . . . . . . . 347 S C . 53715 1 5 . 1 . 1 3 3 SER CA C 13 58.455 . . . . . . . . 347 S CA . 53715 1 6 . 1 . 1 3 3 SER CB C 13 63.941 . . . . . . . . 347 S CB . 53715 1 7 . 1 . 1 3 3 SER N N 15 117.749 . . . . . . . . 347 S N . 53715 1 8 . 1 . 1 4 4 SER H H 1 8.483 . . . . . . . . 348 S HN . 53715 1 9 . 1 . 1 4 4 SER C C 13 174.956 . . . . . . . . 348 S C . 53715 1 10 . 1 . 1 4 4 SER CA C 13 58.714 . . . . . . . . 348 S CA . 53715 1 11 . 1 . 1 4 4 SER CB C 13 63.921 . . . . . . . . 348 S CB . 53715 1 12 . 1 . 1 4 4 SER N N 15 118.433 . . . . . . . . 348 S N . 53715 1 13 . 1 . 1 5 5 LYS H H 1 8.324 . . . . . . . . 349 K HN . 53715 1 14 . 1 . 1 5 5 LYS C C 13 177.581 . . . . . . . . 349 K C . 53715 1 15 . 1 . 1 5 5 LYS CA C 13 57.796 . . . . . . . . 349 K CA . 53715 1 16 . 1 . 1 5 5 LYS CB C 13 33.150 . . . . . . . . 349 K CB . 53715 1 17 . 1 . 1 5 5 LYS N N 15 123.497 . . . . . . . . 349 K N . 53715 1 18 . 1 . 1 6 6 VAL H H 1 8.029 . . . . . . . . 350 V HN . 53715 1 19 . 1 . 1 6 6 VAL C C 13 177.285 . . . . . . . . 350 V C . 53715 1 20 . 1 . 1 6 6 VAL CA C 13 64.657 . . . . . . . . 350 V CA . 53715 1 21 . 1 . 1 6 6 VAL CB C 13 32.647 . . . . . . . . 350 V CB . 53715 1 22 . 1 . 1 6 6 VAL N N 15 120.070 . . . . . . . . 350 V N . 53715 1 23 . 1 . 1 7 7 SER H H 1 8.101 . . . . . . . . 351 S HN . 53715 1 24 . 1 . 1 7 7 SER C C 13 176.995 . . . . . . . . 351 S C . 53715 1 25 . 1 . 1 7 7 SER CA C 13 60.529 . . . . . . . . 351 S CA . 53715 1 26 . 1 . 1 7 7 SER CB C 13 63.280 . . . . . . . . 351 S CB . 53715 1 27 . 1 . 1 7 7 SER N N 15 117.332 . . . . . . . . 351 S N . 53715 1 28 . 1 . 1 8 8 GLU H H 1 8.602 . . . . . . . . 352 E HN . 53715 1 29 . 1 . 1 8 8 GLU C C 13 180.048 . . . . . . . . 352 E C . 53715 1 30 . 1 . 1 8 8 GLU CA C 13 59.093 . . . . . . . . 352 E CA . 53715 1 31 . 1 . 1 8 8 GLU CB C 13 29.218 . . . . . . . . 352 E CB . 53715 1 32 . 1 . 1 8 8 GLU N N 15 123.068 . . . . . . . . 352 E N . 53715 1 33 . 1 . 1 9 9 GLN H H 1 8.629 . . . . . . . . 353 Q HN . 53715 1 34 . 1 . 1 9 9 GLN C C 13 179.465 . . . . . . . . 353 Q C . 53715 1 35 . 1 . 1 9 9 GLN CA C 13 60.084 . . . . . . . . 353 Q CA . 53715 1 36 . 1 . 1 9 9 GLN CB C 13 28.382 . . . . . . . . 353 Q CB . 53715 1 37 . 1 . 1 9 9 GLN N N 15 119.697 . . . . . . . . 353 Q N . 53715 1 38 . 1 . 1 10 10 LEU H H 1 8.395 . . . . . . . . 354 L HN . 53715 1 39 . 1 . 1 10 10 LEU C C 13 180.310 . . . . . . . . 354 L C . 53715 1 40 . 1 . 1 10 10 LEU CA C 13 58.622 . . . . . . . . 354 L CA . 53715 1 41 . 1 . 1 10 10 LEU CB C 13 41.005 . . . . . . . . 354 L CB . 53715 1 42 . 1 . 1 10 10 LEU N N 15 121.093 . . . . . . . . 354 L N . 53715 1 43 . 1 . 1 11 11 LYS H H 1 8.033 . . . . . . . . 355 K HN . 53715 1 44 . 1 . 1 11 11 LYS C C 13 180.049 . . . . . . . . 355 K C . 53715 1 45 . 1 . 1 11 11 LYS CA C 13 60.196 . . . . . . . . 355 K CA . 53715 1 46 . 1 . 1 11 11 LYS CB C 13 32.110 . . . . . . . . 355 K CB . 53715 1 47 . 1 . 1 11 11 LYS N N 15 122.966 . . . . . . . . 355 K N . 53715 1 48 . 1 . 1 12 12 CYS H H 1 7.990 . . . . . . . . 356 C HN . 53715 1 49 . 1 . 1 12 12 CYS C C 13 178.275 . . . . . . . . 356 C C . 53715 1 50 . 1 . 1 12 12 CYS CA C 13 62.879 . . . . . . . . 356 C CA . 53715 1 51 . 1 . 1 12 12 CYS CB C 13 26.294 . . . . . . . . 356 C CB . 53715 1 52 . 1 . 1 12 12 CYS N N 15 120.879 . . . . . . . . 356 C N . 53715 1 53 . 1 . 1 13 13 CYS H H 1 8.105 . . . . . . . . 357 C HN . 53715 1 54 . 1 . 1 13 13 CYS C C 13 175.657 . . . . . . . . 357 C C . 53715 1 55 . 1 . 1 13 13 CYS CA C 13 64.930 . . . . . . . . 357 C CA . 53715 1 56 . 1 . 1 13 13 CYS CB C 13 25.336 . . . . . . . . 357 C CB . 53715 1 57 . 1 . 1 13 13 CYS N N 15 119.068 . . . . . . . . 357 C N . 53715 1 58 . 1 . 1 14 14 SER H H 1 7.810 . . . . . . . . 358 S HN . 53715 1 59 . 1 . 1 14 14 SER C C 13 177.231 . . . . . . . . 358 S C . 53715 1 60 . 1 . 1 14 14 SER CA C 13 62.439 . . . . . . . . 358 S CA . 53715 1 61 . 1 . 1 14 14 SER N N 15 114.397 . . . . . . . . 358 S N . 53715 1 62 . 1 . 1 15 15 GLY H H 1 7.782 . . . . . . . . 359 G HN . 53715 1 63 . 1 . 1 15 15 GLY C C 13 176.893 . . . . . . . . 359 G C . 53715 1 64 . 1 . 1 15 15 GLY CA C 13 47.346 . . . . . . . . 359 G CA . 53715 1 65 . 1 . 1 15 15 GLY N N 15 108.825 . . . . . . . . 359 G N . 53715 1 66 . 1 . 1 16 16 ILE H H 1 8.218 . . . . . . . . 360 I HN . 53715 1 67 . 1 . 1 16 16 ILE C C 13 177.678 . . . . . . . . 360 I C . 53715 1 68 . 1 . 1 16 16 ILE CA C 13 66.107 . . . . . . . . 360 I CA . 53715 1 69 . 1 . 1 16 16 ILE CB C 13 38.077 . . . . . . . . 360 I CB . 53715 1 70 . 1 . 1 16 16 ILE N N 15 124.683 . . . . . . . . 360 I N . 53715 1 71 . 1 . 1 17 17 LEU H H 1 8.262 . . . . . . . . 361 L HN . 53715 1 72 . 1 . 1 17 17 LEU C C 13 178.723 . . . . . . . . 361 L C . 53715 1 73 . 1 . 1 17 17 LEU CA C 13 57.973 . . . . . . . . 361 L CA . 53715 1 74 . 1 . 1 17 17 LEU CB C 13 42.313 . . . . . . . . 361 L CB . 53715 1 75 . 1 . 1 17 17 LEU N N 15 120.994 . . . . . . . . 361 L N . 53715 1 76 . 1 . 1 18 18 LYS H H 1 8.297 . . . . . . . . 362 K HN . 53715 1 77 . 1 . 1 18 18 LYS C C 13 179.969 . . . . . . . . 362 K C . 53715 1 78 . 1 . 1 18 18 LYS CA C 13 60.422 . . . . . . . . 362 K CA . 53715 1 79 . 1 . 1 18 18 LYS CB C 13 32.576 . . . . . . . . 362 K CB . 53715 1 80 . 1 . 1 18 18 LYS N N 15 117.639 . . . . . . . . 362 K N . 53715 1 81 . 1 . 1 19 19 GLU H H 1 7.872 . . . . . . . . 363 E HN . 53715 1 82 . 1 . 1 19 19 GLU C C 13 179.239 . . . . . . . . 363 E C . 53715 1 83 . 1 . 1 19 19 GLU CA C 13 59.197 . . . . . . . . 363 E CA . 53715 1 84 . 1 . 1 19 19 GLU CB C 13 28.568 . . . . . . . . 363 E CB . 53715 1 85 . 1 . 1 19 19 GLU N N 15 120.165 . . . . . . . . 363 E N . 53715 1 86 . 1 . 1 20 20 MET H H 1 8.266 . . . . . . . . 364 M HN . 53715 1 87 . 1 . 1 20 20 MET C C 13 176.813 . . . . . . . . 364 M C . 53715 1 88 . 1 . 1 20 20 MET CA C 13 60.357 . . . . . . . . 364 M CA . 53715 1 89 . 1 . 1 20 20 MET CB C 13 34.552 . . . . . . . . 364 M CB . 53715 1 90 . 1 . 1 20 20 MET N N 15 118.084 . . . . . . . . 364 M N . 53715 1 91 . 1 . 1 21 21 PHE H H 1 7.790 . . . . . . . . 365 F HN . 53715 1 92 . 1 . 1 21 21 PHE C C 13 175.640 . . . . . . . . 365 F C . 53715 1 93 . 1 . 1 21 21 PHE CA C 13 60.499 . . . . . . . . 365 F CA . 53715 1 94 . 1 . 1 21 21 PHE CB C 13 41.114 . . . . . . . . 365 F CB . 53715 1 95 . 1 . 1 21 21 PHE N N 15 116.837 . . . . . . . . 365 F N . 53715 1 96 . 1 . 1 22 22 ALA H H 1 8.017 . . . . . . . . 366 A HN . 53715 1 97 . 1 . 1 22 22 ALA C C 13 180.363 . . . . . . . . 366 A C . 53715 1 98 . 1 . 1 22 22 ALA CA C 13 53.172 . . . . . . . . 366 A CA . 53715 1 99 . 1 . 1 22 22 ALA CB C 13 20.172 . . . . . . . . 366 A CB . 53715 1 100 . 1 . 1 22 22 ALA N N 15 123.765 . . . . . . . . 366 A N . 53715 1 101 . 1 . 1 23 23 LYS H H 1 8.923 . . . . . . . . 367 K HN . 53715 1 102 . 1 . 1 23 23 LYS C C 13 179.019 . . . . . . . . 367 K C . 53715 1 103 . 1 . 1 23 23 LYS CA C 13 59.569 . . . . . . . . 367 K CA . 53715 1 104 . 1 . 1 23 23 LYS N N 15 124.565 . . . . . . . . 367 K N . 53715 1 105 . 1 . 1 24 24 LYS H H 1 8.142 . . . . . . . . 368 K HN . 53715 1 106 . 1 . 1 24 24 LYS C C 13 176.874 . . . . . . . . 368 K C . 53715 1 107 . 1 . 1 24 24 LYS CA C 13 58.627 . . . . . . . . 368 K CA . 53715 1 108 . 1 . 1 24 24 LYS CB C 13 31.973 . . . . . . . . 368 K CB . 53715 1 109 . 1 . 1 24 24 LYS N N 15 116.525 . . . . . . . . 368 K N . 53715 1 110 . 1 . 1 25 25 HIS H H 1 7.008 . . . . . . . . 369 H HN . 53715 1 111 . 1 . 1 25 25 HIS C C 13 175.230 . . . . . . . . 369 H C . 53715 1 112 . 1 . 1 25 25 HIS CA C 13 54.467 . . . . . . . . 369 H CA . 53715 1 113 . 1 . 1 25 25 HIS CB C 13 31.482 . . . . . . . . 369 H CB . 53715 1 114 . 1 . 1 25 25 HIS N N 15 115.541 . . . . . . . . 369 H N . 53715 1 115 . 1 . 1 26 26 ALA H H 1 7.610 . . . . . . . . 370 A HN . 53715 1 116 . 1 . 1 26 26 ALA C C 13 178.857 . . . . . . . . 370 A C . 53715 1 117 . 1 . 1 26 26 ALA CA C 13 55.953 . . . . . . . . 370 A CA . 53715 1 118 . 1 . 1 26 26 ALA CB C 13 19.545 . . . . . . . . 370 A CB . 53715 1 119 . 1 . 1 26 26 ALA N N 15 122.346 . . . . . . . . 370 A N . 53715 1 120 . 1 . 1 27 27 ALA H H 1 8.433 . . . . . . . . 371 A HN . 53715 1 121 . 1 . 1 27 27 ALA C C 13 178.095 . . . . . . . . 371 A C . 53715 1 122 . 1 . 1 27 27 ALA CA C 13 54.846 . . . . . . . . 371 A CA . 53715 1 123 . 1 . 1 27 27 ALA CB C 13 18.863 . . . . . . . . 371 A CB . 53715 1 124 . 1 . 1 27 27 ALA N N 15 116.859 . . . . . . . . 371 A N . 53715 1 125 . 1 . 1 28 28 TYR H H 1 6.982 . . . . . . . . 372 Y HN . 53715 1 126 . 1 . 1 28 28 TYR C C 13 173.733 . . . . . . . . 372 Y C . 53715 1 127 . 1 . 1 28 28 TYR CA C 13 54.704 . . . . . . . . 372 Y CA . 53715 1 128 . 1 . 1 28 28 TYR CB C 13 38.920 . . . . . . . . 372 Y CB . 53715 1 129 . 1 . 1 28 28 TYR N N 15 110.529 . . . . . . . . 372 Y N . 53715 1 130 . 1 . 1 29 29 ALA H H 1 7.889 . . . . . . . . 373 A HN . 53715 1 131 . 1 . 1 29 29 ALA C C 13 177.379 . . . . . . . . 373 A C . 53715 1 132 . 1 . 1 29 29 ALA CA C 13 52.465 . . . . . . . . 373 A CA . 53715 1 133 . 1 . 1 29 29 ALA CB C 13 22.324 . . . . . . . . 373 A CB . 53715 1 134 . 1 . 1 29 29 ALA N N 15 119.497 . . . . . . . . 373 A N . 53715 1 135 . 1 . 1 30 30 TRP H H 1 6.857 . . . . . . . . 374 W HN . 53715 1 136 . 1 . 1 30 30 TRP C C 13 175.397 . . . . . . . . 374 W C . 53715 1 137 . 1 . 1 30 30 TRP CA C 13 59.259 . . . . . . . . 374 W CA . 53715 1 138 . 1 . 1 30 30 TRP CB C 13 27.721 . . . . . . . . 374 W CB . 53715 1 139 . 1 . 1 30 30 TRP N N 15 114.788 . . . . . . . . 374 W N . 53715 1 140 . 1 . 1 31 31 PRO C C 13 176.652 . . . . . . . . 375 P C . 53715 1 141 . 1 . 1 31 31 PRO CA C 13 64.872 . . . . . . . . 375 P CA . 53715 1 142 . 1 . 1 32 32 PHE H H 1 7.604 . . . . . . . . 376 F HN . 53715 1 143 . 1 . 1 32 32 PHE C C 13 175.499 . . . . . . . . 376 F C . 53715 1 144 . 1 . 1 32 32 PHE CA C 13 57.359 . . . . . . . . 376 F CA . 53715 1 145 . 1 . 1 32 32 PHE CB C 13 38.296 . . . . . . . . 376 F CB . 53715 1 146 . 1 . 1 32 32 PHE N N 15 113.498 . . . . . . . . 376 F N . 53715 1 147 . 1 . 1 33 33 TYR H H 1 7.294 . . . . . . . . 377 Y HN . 53715 1 148 . 1 . 1 33 33 TYR C C 13 175.430 . . . . . . . . 377 Y C . 53715 1 149 . 1 . 1 33 33 TYR CA C 13 58.145 . . . . . . . . 377 Y CA . 53715 1 150 . 1 . 1 33 33 TYR CB C 13 38.471 . . . . . . . . 377 Y CB . 53715 1 151 . 1 . 1 33 33 TYR N N 15 117.676 . . . . . . . . 377 Y N . 53715 1 152 . 1 . 1 34 34 LYS H H 1 7.763 . . . . . . . . 378 K HN . 53715 1 153 . 1 . 1 34 34 LYS C C 13 182.814 . . . . . . . . 378 K C . 53715 1 154 . 1 . 1 34 34 LYS CA C 13 53.519 . . . . . . . . 378 K CA . 53715 1 155 . 1 . 1 34 34 LYS CB C 13 33.851 . . . . . . . . 378 K CB . 53715 1 156 . 1 . 1 34 34 LYS N N 15 115.250 . . . . . . . . 378 K N . 53715 1 157 . 1 . 1 35 35 PRO C C 13 176.973 . . . . . . . . 379 P C . 53715 1 158 . 1 . 1 35 35 PRO CA C 13 63.114 . . . . . . . . 379 P CA . 53715 1 159 . 1 . 1 36 36 VAL H H 1 8.317 . . . . . . . . 380 V HN . 53715 1 160 . 1 . 1 36 36 VAL C C 13 176.083 . . . . . . . . 380 V C . 53715 1 161 . 1 . 1 36 36 VAL CA C 13 63.914 . . . . . . . . 380 V CA . 53715 1 162 . 1 . 1 36 36 VAL CB C 13 32.068 . . . . . . . . 380 V CB . 53715 1 163 . 1 . 1 36 36 VAL N N 15 124.542 . . . . . . . . 380 V N . 53715 1 164 . 1 . 1 37 37 ASP H H 1 8.315 . . . . . . . . 381 D HN . 53715 1 165 . 1 . 1 37 37 ASP C C 13 175.606 . . . . . . . . 381 D C . 53715 1 166 . 1 . 1 37 37 ASP CA C 13 52.431 . . . . . . . . 381 D CA . 53715 1 167 . 1 . 1 37 37 ASP CB C 13 39.857 . . . . . . . . 381 D CB . 53715 1 168 . 1 . 1 37 37 ASP N N 15 128.412 . . . . . . . . 381 D N . 53715 1 169 . 1 . 1 38 38 VAL H H 1 7.625 . . . . . . . . 382 V HN . 53715 1 170 . 1 . 1 38 38 VAL C C 13 177.664 . . . . . . . . 382 V C . 53715 1 171 . 1 . 1 38 38 VAL CA C 13 65.013 . . . . . . . . 382 V CA . 53715 1 172 . 1 . 1 38 38 VAL CB C 13 31.540 . . . . . . . . 382 V CB . 53715 1 173 . 1 . 1 38 38 VAL N N 15 119.635 . . . . . . . . 382 V N . 53715 1 174 . 1 . 1 39 39 GLU H H 1 8.179 . . . . . . . . 383 E HN . 53715 1 175 . 1 . 1 39 39 GLU C C 13 178.712 . . . . . . . . 383 E C . 53715 1 176 . 1 . 1 39 39 GLU CA C 13 58.333 . . . . . . . . 383 E CA . 53715 1 177 . 1 . 1 39 39 GLU CB C 13 29.694 . . . . . . . . 383 E CB . 53715 1 178 . 1 . 1 39 39 GLU N N 15 119.502 . . . . . . . . 383 E N . 53715 1 179 . 1 . 1 40 40 ALA H H 1 7.730 . . . . . . . . 384 A HN . 53715 1 180 . 1 . 1 40 40 ALA C C 13 179.610 . . . . . . . . 384 A C . 53715 1 181 . 1 . 1 40 40 ALA CA C 13 53.993 . . . . . . . . 384 A CA . 53715 1 182 . 1 . 1 40 40 ALA CB C 13 18.839 . . . . . . . . 384 A CB . 53715 1 183 . 1 . 1 40 40 ALA N N 15 123.071 . . . . . . . . 384 A N . 53715 1 184 . 1 . 1 41 41 LEU H H 1 7.765 . . . . . . . . 385 L HN . 53715 1 185 . 1 . 1 41 41 LEU C C 13 177.714 . . . . . . . . 385 L C . 53715 1 186 . 1 . 1 41 41 LEU CA C 13 55.451 . . . . . . . . 385 L CA . 53715 1 187 . 1 . 1 41 41 LEU CB C 13 42.812 . . . . . . . . 385 L CB . 53715 1 188 . 1 . 1 41 41 LEU N N 15 115.865 . . . . . . . . 385 L N . 53715 1 189 . 1 . 1 42 42 GLY H H 1 7.800 . . . . . . . . 386 G HN . 53715 1 190 . 1 . 1 42 42 GLY C C 13 174.956 . . . . . . . . 386 G C . 53715 1 191 . 1 . 1 42 42 GLY CA C 13 46.446 . . . . . . . . 386 G CA . 53715 1 192 . 1 . 1 42 42 GLY N N 15 109.231 . . . . . . . . 386 G N . 53715 1 193 . 1 . 1 43 43 LEU H H 1 7.736 . . . . . . . . 387 L HN . 53715 1 194 . 1 . 1 43 43 LEU C C 13 177.433 . . . . . . . . 387 L C . 53715 1 195 . 1 . 1 43 43 LEU CA C 13 53.063 . . . . . . . . 387 L CA . 53715 1 196 . 1 . 1 43 43 LEU CB C 13 41.047 . . . . . . . . 387 L CB . 53715 1 197 . 1 . 1 43 43 LEU N N 15 119.683 . . . . . . . . 387 L N . 53715 1 198 . 1 . 1 44 44 HIS H H 1 8.050 . . . . . . . . 388 H HN . 53715 1 199 . 1 . 1 44 44 HIS C C 13 175.166 . . . . . . . . 388 H C . 53715 1 200 . 1 . 1 44 44 HIS CA C 13 57.930 . . . . . . . . 388 H CA . 53715 1 201 . 1 . 1 44 44 HIS CB C 13 29.520 . . . . . . . . 388 H CB . 53715 1 202 . 1 . 1 44 44 HIS N N 15 119.719 . . . . . . . . 388 H N . 53715 1 203 . 1 . 1 45 45 ASP H H 1 8.510 . . . . . . . . 389 D HN . 53715 1 204 . 1 . 1 45 45 ASP C C 13 177.519 . . . . . . . . 389 D C . 53715 1 205 . 1 . 1 45 45 ASP CA C 13 53.529 . . . . . . . . 389 D CA . 53715 1 206 . 1 . 1 45 45 ASP CB C 13 40.616 . . . . . . . . 389 D CB . 53715 1 207 . 1 . 1 45 45 ASP N N 15 116.942 . . . . . . . . 389 D N . 53715 1 208 . 1 . 1 46 46 TYR H H 1 7.688 . . . . . . . . 390 Y HN . 53715 1 209 . 1 . 1 46 46 TYR C C 13 176.998 . . . . . . . . 390 Y C . 53715 1 210 . 1 . 1 46 46 TYR CA C 13 63.080 . . . . . . . . 390 Y CA . 53715 1 211 . 1 . 1 46 46 TYR CB C 13 39.887 . . . . . . . . 390 Y CB . 53715 1 212 . 1 . 1 46 46 TYR N N 15 123.095 . . . . . . . . 390 Y N . 53715 1 213 . 1 . 1 47 47 CYS H H 1 8.344 . . . . . . . . 391 C HN . 53715 1 214 . 1 . 1 47 47 CYS C C 13 174.923 . . . . . . . . 391 C C . 53715 1 215 . 1 . 1 47 47 CYS CA C 13 60.183 . . . . . . . . 391 C CA . 53715 1 216 . 1 . 1 47 47 CYS CB C 13 27.063 . . . . . . . . 391 C CB . 53715 1 217 . 1 . 1 47 47 CYS N N 15 113.193 . . . . . . . . 391 C N . 53715 1 218 . 1 . 1 48 48 ASP H H 1 7.420 . . . . . . . . 392 D HN . 53715 1 219 . 1 . 1 48 48 ASP C C 13 176.458 . . . . . . . . 392 D C . 53715 1 220 . 1 . 1 48 48 ASP CA C 13 55.916 . . . . . . . . 392 D CA . 53715 1 221 . 1 . 1 48 48 ASP CB C 13 41.223 . . . . . . . . 392 D CB . 53715 1 222 . 1 . 1 48 48 ASP N N 15 118.575 . . . . . . . . 392 D N . 53715 1 223 . 1 . 1 49 49 ILE H H 1 7.173 . . . . . . . . 393 I HN . 53715 1 224 . 1 . 1 49 49 ILE C C 13 175.505 . . . . . . . . 393 I C . 53715 1 225 . 1 . 1 49 49 ILE CA C 13 62.207 . . . . . . . . 393 I CA . 53715 1 226 . 1 . 1 49 49 ILE CB C 13 39.850 . . . . . . . . 393 I CB . 53715 1 227 . 1 . 1 49 49 ILE N N 15 118.624 . . . . . . . . 393 I N . 53715 1 228 . 1 . 1 50 50 ILE H H 1 8.360 . . . . . . . . 394 I HN . 53715 1 229 . 1 . 1 50 50 ILE C C 13 173.821 . . . . . . . . 394 I C . 53715 1 230 . 1 . 1 50 50 ILE CA C 13 57.291 . . . . . . . . 394 I CA . 53715 1 231 . 1 . 1 50 50 ILE CB C 13 34.824 . . . . . . . . 394 I CB . 53715 1 232 . 1 . 1 50 50 ILE N N 15 122.097 . . . . . . . . 394 I N . 53715 1 233 . 1 . 1 51 51 LYS H H 1 7.681 . . . . . . . . 395 K HN . 53715 1 234 . 1 . 1 51 51 LYS C C 13 176.979 . . . . . . . . 395 K C . 53715 1 235 . 1 . 1 51 51 LYS CA C 13 56.463 . . . . . . . . 395 K CA . 53715 1 236 . 1 . 1 51 51 LYS N N 15 123.271 . . . . . . . . 395 K N . 53715 1 237 . 1 . 1 52 52 HIS H H 1 8.247 . . . . . . . . 396 H HN . 53715 1 238 . 1 . 1 52 52 HIS C C 13 180.513 . . . . . . . . 396 H C . 53715 1 239 . 1 . 1 52 52 HIS CA C 13 51.993 . . . . . . . . 396 H CA . 53715 1 240 . 1 . 1 52 52 HIS CB C 13 29.471 . . . . . . . . 396 H CB . 53715 1 241 . 1 . 1 52 52 HIS N N 15 116.165 . . . . . . . . 396 H N . 53715 1 242 . 1 . 1 53 53 PRO C C 13 174.811 . . . . . . . . 397 P C . 53715 1 243 . 1 . 1 53 53 PRO CA C 13 63.190 . . . . . . . . 397 P CA . 53715 1 244 . 1 . 1 54 54 MET H H 1 8.201 . . . . . . . . 398 M HN . 53715 1 245 . 1 . 1 54 54 MET C C 13 182.538 . . . . . . . . 398 M C . 53715 1 246 . 1 . 1 54 54 MET CA C 13 53.922 . . . . . . . . 398 M CA . 53715 1 247 . 1 . 1 54 54 MET CB C 13 32.243 . . . . . . . . 398 M CB . 53715 1 248 . 1 . 1 54 54 MET N N 15 118.990 . . . . . . . . 398 M N . 53715 1 249 . 1 . 1 55 55 ASP H H 1 7.180 . . . . . . . . 399 D HN . 53715 1 250 . 1 . 1 55 55 ASP C C 13 174.310 . . . . . . . . 399 D C . 53715 1 251 . 1 . 1 55 55 ASP CA C 13 53.575 . . . . . . . . 399 D CA . 53715 1 252 . 1 . 1 55 55 ASP CB C 13 44.517 . . . . . . . . 399 D CB . 53715 1 253 . 1 . 1 55 55 ASP N N 15 119.760 . . . . . . . . 399 D N . 53715 1 254 . 1 . 1 56 56 MET H H 1 8.952 . . . . . . . . 400 M HN . 53715 1 255 . 1 . 1 56 56 MET C C 13 177.498 . . . . . . . . 400 M C . 53715 1 256 . 1 . 1 56 56 MET CA C 13 60.832 . . . . . . . . 400 M CA . 53715 1 257 . 1 . 1 56 56 MET CB C 13 35.589 . . . . . . . . 400 M CB . 53715 1 258 . 1 . 1 56 56 MET N N 15 117.678 . . . . . . . . 400 M N . 53715 1 259 . 1 . 1 57 57 SER H H 1 8.776 . . . . . . . . 401 S HN . 53715 1 260 . 1 . 1 57 57 SER C C 13 177.497 . . . . . . . . 401 S C . 53715 1 261 . 1 . 1 57 57 SER CA C 13 63.677 . . . . . . . . 401 S CA . 53715 1 262 . 1 . 1 57 57 SER CB C 13 62.565 . . . . . . . . 401 S CB . 53715 1 263 . 1 . 1 57 57 SER N N 15 119.370 . . . . . . . . 401 S N . 53715 1 264 . 1 . 1 58 58 THR H H 1 8.406 . . . . . . . . 402 T HN . 53715 1 265 . 1 . 1 58 58 THR C C 13 176.323 . . . . . . . . 402 T C . 53715 1 266 . 1 . 1 58 58 THR CA C 13 67.353 . . . . . . . . 402 T CA . 53715 1 267 . 1 . 1 58 58 THR N N 15 126.104 . . . . . . . . 402 T N . 53715 1 268 . 1 . 1 59 59 ILE H H 1 7.623 . . . . . . . . 403 I HN . 53715 1 269 . 1 . 1 59 59 ILE C C 13 177.826 . . . . . . . . 403 I C . 53715 1 270 . 1 . 1 59 59 ILE CB C 13 39.113 . . . . . . . . 403 I CB . 53715 1 271 . 1 . 1 59 59 ILE N N 15 123.072 . . . . . . . . 403 I N . 53715 1 272 . 1 . 1 60 60 LYS C C 13 178.329 . . . . . . . . 404 K C . 53715 1 273 . 1 . 1 60 60 LYS CA C 13 60.613 . . . . . . . . 404 K CA . 53715 1 274 . 1 . 1 60 60 LYS CB C 13 33.450 . . . . . . . . 404 K CB . 53715 1 275 . 1 . 1 61 61 SER H H 1 8.169 . . . . . . . . 405 S HN . 53715 1 276 . 1 . 1 61 61 SER C C 13 177.325 . . . . . . . . 405 S C . 53715 1 277 . 1 . 1 61 61 SER CA C 13 61.999 . . . . . . . . 405 S CA . 53715 1 278 . 1 . 1 61 61 SER CB C 13 62.461 . . . . . . . . 405 S CB . 53715 1 279 . 1 . 1 61 61 SER N N 15 114.643 . . . . . . . . 405 S N . 53715 1 280 . 1 . 1 62 62 LYS H H 1 8.323 . . . . . . . . 406 K HN . 53715 1 281 . 1 . 1 62 62 LYS C C 13 178.934 . . . . . . . . 406 K C . 53715 1 282 . 1 . 1 62 62 LYS CA C 13 60.604 . . . . . . . . 406 K CA . 53715 1 283 . 1 . 1 62 62 LYS CB C 13 32.414 . . . . . . . . 406 K CB . 53715 1 284 . 1 . 1 62 62 LYS N N 15 123.579 . . . . . . . . 406 K N . 53715 1 285 . 1 . 1 63 63 LEU H H 1 8.714 . . . . . . . . 407 L HN . 53715 1 286 . 1 . 1 63 63 LEU C C 13 181.861 . . . . . . . . 407 L C . 53715 1 287 . 1 . 1 63 63 LEU CA C 13 58.449 . . . . . . . . 407 L CA . 53715 1 288 . 1 . 1 63 63 LEU CB C 13 42.905 . . . . . . . . 407 L CB . 53715 1 289 . 1 . 1 63 63 LEU N N 15 121.228 . . . . . . . . 407 L N . 53715 1 290 . 1 . 1 64 64 GLU H H 1 8.646 . . . . . . . . 408 E HN . 53715 1 291 . 1 . 1 64 64 GLU C C 13 177.907 . . . . . . . . 408 E C . 53715 1 292 . 1 . 1 64 64 GLU CA C 13 59.402 . . . . . . . . 408 E CA . 53715 1 293 . 1 . 1 64 64 GLU CB C 13 29.236 . . . . . . . . 408 E CB . 53715 1 294 . 1 . 1 64 64 GLU N N 15 120.986 . . . . . . . . 408 E N . 53715 1 295 . 1 . 1 65 65 ALA H H 1 7.791 . . . . . . . . 409 A HN . 53715 1 296 . 1 . 1 65 65 ALA C C 13 176.079 . . . . . . . . 409 A C . 53715 1 297 . 1 . 1 65 65 ALA CA C 13 51.986 . . . . . . . . 409 A CA . 53715 1 298 . 1 . 1 65 65 ALA CB C 13 18.945 . . . . . . . . 409 A CB . 53715 1 299 . 1 . 1 65 65 ALA N N 15 119.708 . . . . . . . . 409 A N . 53715 1 300 . 1 . 1 66 66 ARG H H 1 7.856 . . . . . . . . 410 R HN . 53715 1 301 . 1 . 1 66 66 ARG C C 13 176.729 . . . . . . . . 410 R C . 53715 1 302 . 1 . 1 66 66 ARG CA C 13 57.083 . . . . . . . . 410 R CA . 53715 1 303 . 1 . 1 66 66 ARG CB C 13 26.198 . . . . . . . . 410 R CB . 53715 1 304 . 1 . 1 66 66 ARG N N 15 114.532 . . . . . . . . 410 R N . 53715 1 305 . 1 . 1 67 67 GLU H H 1 8.379 . . . . . . . . 411 E HN . 53715 1 306 . 1 . 1 67 67 GLU C C 13 177.583 . . . . . . . . 411 E C . 53715 1 307 . 1 . 1 67 67 GLU CA C 13 57.513 . . . . . . . . 411 E CA . 53715 1 308 . 1 . 1 67 67 GLU CB C 13 30.300 . . . . . . . . 411 E CB . 53715 1 309 . 1 . 1 67 67 GLU N N 15 115.404 . . . . . . . . 411 E N . 53715 1 310 . 1 . 1 68 68 TYR H H 1 7.181 . . . . . . . . 412 Y HN . 53715 1 311 . 1 . 1 68 68 TYR C C 13 176.594 . . . . . . . . 412 Y C . 53715 1 312 . 1 . 1 68 68 TYR CA C 13 57.354 . . . . . . . . 412 Y CA . 53715 1 313 . 1 . 1 68 68 TYR CB C 13 38.916 . . . . . . . . 412 Y CB . 53715 1 314 . 1 . 1 68 68 TYR N N 15 115.641 . . . . . . . . 412 Y N . 53715 1 315 . 1 . 1 69 69 ARG H H 1 9.558 . . . . . . . . 413 R HN . 53715 1 316 . 1 . 1 69 69 ARG C C 13 176.092 . . . . . . . . 413 R C . 53715 1 317 . 1 . 1 69 69 ARG CA C 13 57.695 . . . . . . . . 413 R CA . 53715 1 318 . 1 . 1 69 69 ARG CB C 13 31.130 . . . . . . . . 413 R CB . 53715 1 319 . 1 . 1 69 69 ARG N N 15 123.313 . . . . . . . . 413 R N . 53715 1 320 . 1 . 1 70 70 ASP H H 1 7.485 . . . . . . . . 414 D HN . 53715 1 321 . 1 . 1 70 70 ASP C C 13 175.515 . . . . . . . . 414 D C . 53715 1 322 . 1 . 1 70 70 ASP CA C 13 52.847 . . . . . . . . 414 D CA . 53715 1 323 . 1 . 1 70 70 ASP CB C 13 42.467 . . . . . . . . 414 D CB . 53715 1 324 . 1 . 1 70 70 ASP N N 15 110.956 . . . . . . . . 414 D N . 53715 1 325 . 1 . 1 71 71 ALA H H 1 8.956 . . . . . . . . 415 A HN . 53715 1 326 . 1 . 1 71 71 ALA C C 13 179.565 . . . . . . . . 415 A C . 53715 1 327 . 1 . 1 71 71 ALA CA C 13 54.540 . . . . . . . . 415 A CA . 53715 1 328 . 1 . 1 71 71 ALA CB C 13 19.919 . . . . . . . . 415 A CB . 53715 1 329 . 1 . 1 71 71 ALA N N 15 118.922 . . . . . . . . 415 A N . 53715 1 330 . 1 . 1 72 72 GLN H H 1 8.452 . . . . . . . . 416 Q HN . 53715 1 331 . 1 . 1 72 72 GLN C C 13 179.801 . . . . . . . . 416 Q C . 53715 1 332 . 1 . 1 72 72 GLN CA C 13 59.252 . . . . . . . . 416 Q CA . 53715 1 333 . 1 . 1 72 72 GLN CB C 13 27.439 . . . . . . . . 416 Q CB . 53715 1 334 . 1 . 1 72 72 GLN N N 15 118.270 . . . . . . . . 416 Q N . 53715 1 335 . 1 . 1 73 73 GLU H H 1 8.326 . . . . . . . . 417 E HN . 53715 1 336 . 1 . 1 73 73 GLU C C 13 178.895 . . . . . . . . 417 E C . 53715 1 337 . 1 . 1 73 73 GLU CA C 13 59.760 . . . . . . . . 417 E CA . 53715 1 338 . 1 . 1 73 73 GLU CB C 13 31.017 . . . . . . . . 417 E CB . 53715 1 339 . 1 . 1 73 73 GLU N N 15 121.857 . . . . . . . . 417 E N . 53715 1 340 . 1 . 1 74 74 PHE H H 1 6.780 . . . . . . . . 418 F HN . 53715 1 341 . 1 . 1 74 74 PHE C C 13 176.194 . . . . . . . . 418 F C . 53715 1 342 . 1 . 1 74 74 PHE CA C 13 60.339 . . . . . . . . 418 F CA . 53715 1 343 . 1 . 1 74 74 PHE CB C 13 38.548 . . . . . . . . 418 F CB . 53715 1 344 . 1 . 1 74 74 PHE N N 15 120.604 . . . . . . . . 418 F N . 53715 1 345 . 1 . 1 75 75 GLY H H 1 8.819 . . . . . . . . 419 G HN . 53715 1 346 . 1 . 1 75 75 GLY C C 13 174.559 . . . . . . . . 419 G C . 53715 1 347 . 1 . 1 75 75 GLY CA C 13 47.190 . . . . . . . . 419 G CA . 53715 1 348 . 1 . 1 75 75 GLY N N 15 106.442 . . . . . . . . 419 G N . 53715 1 349 . 1 . 1 76 76 ALA H H 1 7.951 . . . . . . . . 420 A HN . 53715 1 350 . 1 . 1 76 76 ALA C C 13 180.876 . . . . . . . . 420 A C . 53715 1 351 . 1 . 1 76 76 ALA CA C 13 54.902 . . . . . . . . 420 A CA . 53715 1 352 . 1 . 1 76 76 ALA CB C 13 17.839 . . . . . . . . 420 A CB . 53715 1 353 . 1 . 1 76 76 ALA N N 15 121.757 . . . . . . . . 420 A N . 53715 1 354 . 1 . 1 77 77 ASP H H 1 7.108 . . . . . . . . 421 D HN . 53715 1 355 . 1 . 1 77 77 ASP C C 13 177.913 . . . . . . . . 421 D C . 53715 1 356 . 1 . 1 77 77 ASP CA C 13 56.911 . . . . . . . . 421 D CA . 53715 1 357 . 1 . 1 77 77 ASP CB C 13 39.650 . . . . . . . . 421 D CB . 53715 1 358 . 1 . 1 77 77 ASP N N 15 120.611 . . . . . . . . 421 D N . 53715 1 359 . 1 . 1 78 78 VAL H H 1 7.218 . . . . . . . . 422 V HN . 53715 1 360 . 1 . 1 78 78 VAL C C 13 177.339 . . . . . . . . 422 V C . 53715 1 361 . 1 . 1 78 78 VAL CA C 13 66.499 . . . . . . . . 422 V CA . 53715 1 362 . 1 . 1 78 78 VAL CB C 13 31.234 . . . . . . . . 422 V CB . 53715 1 363 . 1 . 1 78 78 VAL N N 15 119.946 . . . . . . . . 422 V N . 53715 1 364 . 1 . 1 79 79 ARG H H 1 7.994 . . . . . . . . 423 R HN . 53715 1 365 . 1 . 1 79 79 ARG C C 13 178.618 . . . . . . . . 423 R C . 53715 1 366 . 1 . 1 79 79 ARG CA C 13 60.810 . . . . . . . . 423 R CA . 53715 1 367 . 1 . 1 79 79 ARG CB C 13 29.066 . . . . . . . . 423 R CB . 53715 1 368 . 1 . 1 79 79 ARG N N 15 115.304 . . . . . . . . 423 R N . 53715 1 369 . 1 . 1 80 80 LEU H H 1 7.803 . . . . . . . . 424 L HN . 53715 1 370 . 1 . 1 80 80 LEU C C 13 177.094 . . . . . . . . 424 L C . 53715 1 371 . 1 . 1 80 80 LEU CA C 13 57.709 . . . . . . . . 424 L CA . 53715 1 372 . 1 . 1 80 80 LEU N N 15 123.268 . . . . . . . . 424 L N . 53715 1 373 . 1 . 1 81 81 MET H H 1 7.214 . . . . . . . . 425 M HN . 53715 1 374 . 1 . 1 81 81 MET C C 13 178.887 . . . . . . . . 425 M C . 53715 1 375 . 1 . 1 81 81 MET CA C 13 59.549 . . . . . . . . 425 M CA . 53715 1 376 . 1 . 1 81 81 MET CB C 13 33.890 . . . . . . . . 425 M CB . 53715 1 377 . 1 . 1 81 81 MET N N 15 117.736 . . . . . . . . 425 M N . 53715 1 378 . 1 . 1 82 82 PHE H H 1 6.898 . . . . . . . . 426 F HN . 53715 1 379 . 1 . 1 82 82 PHE C C 13 176.132 . . . . . . . . 426 F C . 53715 1 380 . 1 . 1 82 82 PHE CA C 13 60.481 . . . . . . . . 426 F CA . 53715 1 381 . 1 . 1 82 82 PHE CB C 13 37.485 . . . . . . . . 426 F CB . 53715 1 382 . 1 . 1 82 82 PHE N N 15 116.942 . . . . . . . . 426 F N . 53715 1 383 . 1 . 1 83 83 SER H H 1 9.013 . . . . . . . . 427 S HN . 53715 1 384 . 1 . 1 83 83 SER C C 13 176.957 . . . . . . . . 427 S C . 53715 1 385 . 1 . 1 83 83 SER CA C 13 62.620 . . . . . . . . 427 S CA . 53715 1 386 . 1 . 1 83 83 SER N N 15 116.026 . . . . . . . . 427 S N . 53715 1 387 . 1 . 1 84 84 ASN H H 1 8.750 . . . . . . . . 428 N HN . 53715 1 388 . 1 . 1 84 84 ASN C C 13 176.374 . . . . . . . . 428 N C . 53715 1 389 . 1 . 1 84 84 ASN CA C 13 55.080 . . . . . . . . 428 N CA . 53715 1 390 . 1 . 1 84 84 ASN CB C 13 38.081 . . . . . . . . 428 N CB . 53715 1 391 . 1 . 1 84 84 ASN N N 15 119.013 . . . . . . . . 428 N N . 53715 1 392 . 1 . 1 85 85 CYS H H 1 6.988 . . . . . . . . 429 C HN . 53715 1 393 . 1 . 1 85 85 CYS C C 13 177.350 . . . . . . . . 429 C C . 53715 1 394 . 1 . 1 85 85 CYS CA C 13 62.475 . . . . . . . . 429 C CA . 53715 1 395 . 1 . 1 85 85 CYS CB C 13 25.898 . . . . . . . . 429 C CB . 53715 1 396 . 1 . 1 85 85 CYS N N 15 120.305 . . . . . . . . 429 C N . 53715 1 397 . 1 . 1 86 86 TYR H H 1 7.856 . . . . . . . . 430 Y HN . 53715 1 398 . 1 . 1 86 86 TYR CA C 13 57.277 . . . . . . . . 430 Y CA . 53715 1 399 . 1 . 1 86 86 TYR CB C 13 37.305 . . . . . . . . 430 Y CB . 53715 1 400 . 1 . 1 86 86 TYR N N 15 117.604 . . . . . . . . 430 Y N . 53715 1 401 . 1 . 1 87 87 LYS C C 13 178.267 . . . . . . . . 431 K C . 53715 1 402 . 1 . 1 87 87 LYS CA C 13 58.618 . . . . . . . . 431 K CA . 53715 1 403 . 1 . 1 88 88 TYR H H 1 8.011 . . . . . . . . 432 Y HN . 53715 1 404 . 1 . 1 88 88 TYR C C 13 175.296 . . . . . . . . 432 Y C . 53715 1 405 . 1 . 1 88 88 TYR CA C 13 61.370 . . . . . . . . 432 Y CA . 53715 1 406 . 1 . 1 88 88 TYR CB C 13 40.565 . . . . . . . . 432 Y CB . 53715 1 407 . 1 . 1 88 88 TYR N N 15 116.111 . . . . . . . . 432 Y N . 53715 1 408 . 1 . 1 89 89 ASN H H 1 7.399 . . . . . . . . 433 N HN . 53715 1 409 . 1 . 1 89 89 ASN C C 13 172.210 . . . . . . . . 433 N C . 53715 1 410 . 1 . 1 89 89 ASN CA C 13 52.094 . . . . . . . . 433 N CA . 53715 1 411 . 1 . 1 89 89 ASN CB C 13 40.843 . . . . . . . . 433 N CB . 53715 1 412 . 1 . 1 89 89 ASN N N 15 113.558 . . . . . . . . 433 N N . 53715 1 413 . 1 . 1 91 91 PRO C C 13 176.526 . . . . . . . . 435 P C . 53715 1 414 . 1 . 1 91 91 PRO CA C 13 64.807 . . . . . . . . 435 P CA . 53715 1 415 . 1 . 1 91 91 PRO CB C 13 31.943 . . . . . . . . 435 P CB . 53715 1 416 . 1 . 1 92 92 ASP H H 1 8.184 . . . . . . . . 436 D HN . 53715 1 417 . 1 . 1 92 92 ASP C C 13 175.945 . . . . . . . . 436 D C . 53715 1 418 . 1 . 1 92 92 ASP CA C 13 53.022 . . . . . . . . 436 D CA . 53715 1 419 . 1 . 1 92 92 ASP CB C 13 40.180 . . . . . . . . 436 D CB . 53715 1 420 . 1 . 1 92 92 ASP N N 15 113.816 . . . . . . . . 436 D N . 53715 1 421 . 1 . 1 93 93 HIS H H 1 7.903 . . . . . . . . 437 H HN . 53715 1 422 . 1 . 1 93 93 HIS C C 13 177.826 . . . . . . . . 437 H C . 53715 1 423 . 1 . 1 93 93 HIS CA C 13 58.483 . . . . . . . . 437 H CA . 53715 1 424 . 1 . 1 93 93 HIS CB C 13 32.770 . . . . . . . . 437 H CB . 53715 1 425 . 1 . 1 93 93 HIS N N 15 122.352 . . . . . . . . 437 H N . 53715 1 426 . 1 . 1 94 94 GLU H H 1 9.005 . . . . . . . . 438 E HN . 53715 1 427 . 1 . 1 94 94 GLU C C 13 178.861 . . . . . . . . 438 E C . 53715 1 428 . 1 . 1 94 94 GLU CA C 13 60.041 . . . . . . . . 438 E CA . 53715 1 429 . 1 . 1 94 94 GLU CB C 13 29.701 . . . . . . . . 438 E CB . 53715 1 430 . 1 . 1 94 94 GLU N N 15 130.661 . . . . . . . . 438 E N . 53715 1 431 . 1 . 1 95 95 VAL C C 13 177.481 . . . . . . . . 439 V C . 53715 1 432 . 1 . 1 95 95 VAL CA C 13 65.432 . . . . . . . . 439 V CA . 53715 1 433 . 1 . 1 96 96 VAL H H 1 7.378 . . . . . . . . 440 V HN . 53715 1 434 . 1 . 1 96 96 VAL C C 13 177.465 . . . . . . . . 440 V C . 53715 1 435 . 1 . 1 96 96 VAL CA C 13 66.826 . . . . . . . . 440 V CA . 53715 1 436 . 1 . 1 96 96 VAL CB C 13 31.348 . . . . . . . . 440 V CB . 53715 1 437 . 1 . 1 96 96 VAL N N 15 122.198 . . . . . . . . 440 V N . 53715 1 438 . 1 . 1 97 97 ALA H H 1 7.087 . . . . . . . . 441 A HN . 53715 1 439 . 1 . 1 97 97 ALA C C 13 181.349 . . . . . . . . 441 A C . 53715 1 440 . 1 . 1 97 97 ALA CA C 13 55.130 . . . . . . . . 441 A CA . 53715 1 441 . 1 . 1 97 97 ALA CB C 13 17.839 . . . . . . . . 441 A CB . 53715 1 442 . 1 . 1 97 97 ALA N N 15 121.687 . . . . . . . . 441 A N . 53715 1 443 . 1 . 1 98 98 MET H H 1 7.878 . . . . . . . . 442 M HN . 53715 1 444 . 1 . 1 98 98 MET C C 13 177.064 . . . . . . . . 442 M C . 53715 1 445 . 1 . 1 98 98 MET CA C 13 60.577 . . . . . . . . 442 M CA . 53715 1 446 . 1 . 1 98 98 MET CB C 13 31.923 . . . . . . . . 442 M CB . 53715 1 447 . 1 . 1 98 98 MET N N 15 118.794 . . . . . . . . 442 M N . 53715 1 448 . 1 . 1 99 99 ALA H H 1 8.611 . . . . . . . . 443 A HN . 53715 1 449 . 1 . 1 99 99 ALA C C 13 178.501 . . . . . . . . 443 A C . 53715 1 450 . 1 . 1 99 99 ALA CA C 13 55.471 . . . . . . . . 443 A CA . 53715 1 451 . 1 . 1 99 99 ALA CB C 13 19.824 . . . . . . . . 443 A CB . 53715 1 452 . 1 . 1 99 99 ALA N N 15 121.298 . . . . . . . . 443 A N . 53715 1 453 . 1 . 1 100 100 ARG H H 1 8.177 . . . . . . . . 444 R HN . 53715 1 454 . 1 . 1 100 100 ARG C C 13 179.108 . . . . . . . . 444 R C . 53715 1 455 . 1 . 1 100 100 ARG CA C 13 58.926 . . . . . . . . 444 R CA . 53715 1 456 . 1 . 1 100 100 ARG N N 15 115.712 . . . . . . . . 444 R N . 53715 1 457 . 1 . 1 101 101 LYS H H 1 7.310 . . . . . . . . 445 K HN . 53715 1 458 . 1 . 1 101 101 LYS C C 13 179.496 . . . . . . . . 445 K C . 53715 1 459 . 1 . 1 101 101 LYS CA C 13 59.300 . . . . . . . . 445 K CA . 53715 1 460 . 1 . 1 101 101 LYS CB C 13 32.372 . . . . . . . . 445 K CB . 53715 1 461 . 1 . 1 101 101 LYS N N 15 118.558 . . . . . . . . 445 K N . 53715 1 462 . 1 . 1 102 102 LEU H H 1 8.211 . . . . . . . . 446 L HN . 53715 1 463 . 1 . 1 102 102 LEU C C 13 178.153 . . . . . . . . 446 L C . 53715 1 464 . 1 . 1 102 102 LEU CA C 13 57.063 . . . . . . . . 446 L CA . 53715 1 465 . 1 . 1 102 102 LEU CB C 13 41.671 . . . . . . . . 446 L CB . 53715 1 466 . 1 . 1 102 102 LEU N N 15 120.741 . . . . . . . . 446 L N . 53715 1 467 . 1 . 1 103 103 GLN H H 1 9.139 . . . . . . . . 447 Q HN . 53715 1 468 . 1 . 1 103 103 GLN C C 13 177.757 . . . . . . . . 447 Q C . 53715 1 469 . 1 . 1 103 103 GLN CA C 13 59.862 . . . . . . . . 447 Q CA . 53715 1 470 . 1 . 1 103 103 GLN N N 15 121.787 . . . . . . . . 447 Q N . 53715 1 471 . 1 . 1 104 104 ASP C C 13 178.471 . . . . . . . . 448 D C . 53715 1 472 . 1 . 1 105 105 VAL H H 1 6.965 . . . . . . . . 449 V HN . 53715 1 473 . 1 . 1 105 105 VAL C C 13 178.028 . . . . . . . . 449 V C . 53715 1 474 . 1 . 1 105 105 VAL CA C 13 66.171 . . . . . . . . 449 V CA . 53715 1 475 . 1 . 1 105 105 VAL N N 15 118.772 . . . . . . . . 449 V N . 53715 1 476 . 1 . 1 106 106 PHE H H 1 8.081 . . . . . . . . 450 F HN . 53715 1 477 . 1 . 1 106 106 PHE C C 13 176.523 . . . . . . . . 450 F C . 53715 1 478 . 1 . 1 106 106 PHE CA C 13 61.921 . . . . . . . . 450 F CA . 53715 1 479 . 1 . 1 106 106 PHE CB C 13 38.883 . . . . . . . . 450 F CB . 53715 1 480 . 1 . 1 106 106 PHE N N 15 118.189 . . . . . . . . 450 F N . 53715 1 481 . 1 . 1 107 107 GLU H H 1 9.558 . . . . . . . . 451 E HN . 53715 1 482 . 1 . 1 107 107 GLU C C 13 180.596 . . . . . . . . 451 E C . 53715 1 483 . 1 . 1 107 107 GLU CA C 13 58.692 . . . . . . . . 451 E CA . 53715 1 484 . 1 . 1 107 107 GLU CB C 13 28.805 . . . . . . . . 451 E CB . 53715 1 485 . 1 . 1 107 107 GLU N N 15 117.817 . . . . . . . . 451 E N . 53715 1 486 . 1 . 1 108 108 MET C C 13 178.190 . . . . . . . . 452 M C . 53715 1 487 . 1 . 1 108 108 MET CA C 13 58.490 . . . . . . . . 452 M CA . 53715 1 488 . 1 . 1 109 109 ARG H H 1 7.325 . . . . . . . . 453 R HN . 53715 1 489 . 1 . 1 109 109 ARG C C 13 179.436 . . . . . . . . 453 R C . 53715 1 490 . 1 . 1 109 109 ARG CA C 13 57.292 . . . . . . . . 453 R CA . 53715 1 491 . 1 . 1 109 109 ARG CB C 13 30.655 . . . . . . . . 453 R CB . 53715 1 492 . 1 . 1 109 109 ARG N N 15 115.914 . . . . . . . . 453 R N . 53715 1 493 . 1 . 1 110 110 PHE H H 1 9.181 . . . . . . . . 454 F HN . 53715 1 494 . 1 . 1 110 110 PHE C C 13 176.992 . . . . . . . . 454 F C . 53715 1 495 . 1 . 1 110 110 PHE CA C 13 60.602 . . . . . . . . 454 F CA . 53715 1 496 . 1 . 1 110 110 PHE CB C 13 39.399 . . . . . . . . 454 F CB . 53715 1 497 . 1 . 1 110 110 PHE N N 15 122.344 . . . . . . . . 454 F N . 53715 1 498 . 1 . 1 111 111 ALA H H 1 7.419 . . . . . . . . 455 A HN . 53715 1 499 . 1 . 1 111 111 ALA C C 13 177.993 . . . . . . . . 455 A C . 53715 1 500 . 1 . 1 111 111 ALA CA C 13 53.673 . . . . . . . . 455 A CA . 53715 1 501 . 1 . 1 111 111 ALA CB C 13 19.350 . . . . . . . . 455 A CB . 53715 1 502 . 1 . 1 111 111 ALA N N 15 117.236 . . . . . . . . 455 A N . 53715 1 503 . 1 . 1 114 114 PRO C C 13 176.164 . . . . . . . . 458 P C . 53715 1 504 . 1 . 1 114 114 PRO CA C 13 63.334 . . . . . . . . 458 P CA . 53715 1 505 . 1 . 1 114 114 PRO CB C 13 32.302 . . . . . . . . 458 P CB . 53715 1 506 . 1 . 1 115 115 ASP H H 1 8.330 . . . . . . . . 459 D HN . 53715 1 507 . 1 . 1 115 115 ASP C C 13 175.093 . . . . . . . . 459 D C . 53715 1 508 . 1 . 1 115 115 ASP CA C 13 54.399 . . . . . . . . 459 D CA . 53715 1 509 . 1 . 1 115 115 ASP CB C 13 41.681 . . . . . . . . 459 D CB . 53715 1 510 . 1 . 1 115 115 ASP N N 15 121.079 . . . . . . . . 459 D N . 53715 1 511 . 1 . 1 116 116 GLU H H 1 7.765 . . . . . . . . 460 E HN . 53715 1 512 . 1 . 1 116 116 GLU C C 13 180.605 . . . . . . . . 460 E C . 53715 1 513 . 1 . 1 116 116 GLU CA C 13 57.895 . . . . . . . . 460 E CA . 53715 1 514 . 1 . 1 116 116 GLU CB C 13 31.596 . . . . . . . . 460 E CB . 53715 1 515 . 1 . 1 116 116 GLU N N 15 124.362 . . . . . . . . 460 E N . 53715 1 stop_ save_