data_50145 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50145 _Entry.Title ; 1H, 15N, and 13C backbone chemical shift assignments for the first bromodomain of BRD4 (BRD4-BD1) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-12-31 _Entry.Accession_date 2019-12-31 _Entry.Last_release_date 2020-01-03 _Entry.Original_release_date 2020-01-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.1.31 _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 Karishma Patel . . . . 50145 2 Joel Mackay . P. . . 50145 3 Paul Solomon . . . . 50145 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50145 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 221 50145 '15N chemical shifts' 105 50145 '1H chemical shifts' 105 50145 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 . . 2021-08-12 . original BMRB . 50145 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50143 '1H, 15N, and 13C backbone chemical shift assignments for the first bromodomain of BRD2 (BRD2-BD1)' 50145 BMRB 50146 '1H, 15N, and 13C backbone chemical shift assignments for the second bromodomain of BRD4 (BRD4-BD2)' 50145 BMRB 50147 '1H, 15N, and 13C backbone chemical shift assignments for the second bromodomain of BRD3 (BRD3-BD2)' 50145 BMRB 50148 '1H, 15N, and 13C backbone chemical shift assignments for the first bromodomain of BRD3 (BRD3-BD1)' 50145 BMRB 50149 '1H, 15N, and 13C backbone chemical shift assignments for the second bromodomain of BRD2 (BRD2-BD2)' 50145 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50145 _Citation.ID 1 _Citation.Name '1H, 15N, and 13C backbone chemical shift assignments for the first bromodomain of BRD4 (BRD4-BD1)' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33620209 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; BET-Family Bromodomains Can Recognize Diacetylated Sequences from Transcription Factors Using a Conserved Mechanism ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 60 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 648 _Citation.Page_last 662 _Citation.Year 2021 _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 Karishma Patel K. . . . 50145 1 2 Paul Solomon P. D. . . 50145 1 3 James Walshe J. L. . . 50145 1 4 Daniel Ford D. J. . . 50145 1 5 Lorna Wilkinson-White L. . . . 50145 1 6 Richard Payne R. J. . . 50145 1 7 Jason Low . . . . 50145 1 8 Joel Mackay J. P. . . 50145 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50145 _Assembly.ID 1 _Assembly.Name 'The first bromodomain of BRD4' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'The first bromodomain of BRD4' 1 $entity_1 . . yes native no no . . . 50145 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50145 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'The first bromodomain of BRD4' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSSTNPPPPETSNPNKP KRQTNQLQYLLRVVLKTLWK HQFAWPFQQPVDAVKLNLPD YYKIIKTPMDMGTIKKRLEN NYYWNAQECIQDFNTMFTNC YIYNKPGDDIVLMAEALEKL FLQKINELPTEEPEFPGRLE RPHRD ; _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 145 _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_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 . GLY . 50145 1 2 . PRO . 50145 1 3 . LEU . 50145 1 4 . GLY . 50145 1 5 . SER . 50145 1 6 . SER . 50145 1 7 . THR . 50145 1 8 . ASN . 50145 1 9 . PRO . 50145 1 10 . PRO . 50145 1 11 . PRO . 50145 1 12 . PRO . 50145 1 13 . GLU . 50145 1 14 . THR . 50145 1 15 . SER . 50145 1 16 . ASN . 50145 1 17 . PRO . 50145 1 18 . ASN . 50145 1 19 . LYS . 50145 1 20 . PRO . 50145 1 21 . LYS . 50145 1 22 . ARG . 50145 1 23 . GLN . 50145 1 24 . THR . 50145 1 25 . ASN . 50145 1 26 . GLN . 50145 1 27 . LEU . 50145 1 28 . GLN . 50145 1 29 . TYR . 50145 1 30 . LEU . 50145 1 31 . LEU . 50145 1 32 . ARG . 50145 1 33 . VAL . 50145 1 34 . VAL . 50145 1 35 . LEU . 50145 1 36 . LYS . 50145 1 37 . THR . 50145 1 38 . LEU . 50145 1 39 . TRP . 50145 1 40 . LYS . 50145 1 41 . HIS . 50145 1 42 . GLN . 50145 1 43 . PHE . 50145 1 44 . ALA . 50145 1 45 . TRP . 50145 1 46 . PRO . 50145 1 47 . PHE . 50145 1 48 . GLN . 50145 1 49 . GLN . 50145 1 50 . PRO . 50145 1 51 . VAL . 50145 1 52 . ASP . 50145 1 53 . ALA . 50145 1 54 . VAL . 50145 1 55 . LYS . 50145 1 56 . LEU . 50145 1 57 . ASN . 50145 1 58 . LEU . 50145 1 59 . PRO . 50145 1 60 . ASP . 50145 1 61 . TYR . 50145 1 62 . TYR . 50145 1 63 . LYS . 50145 1 64 . ILE . 50145 1 65 . ILE . 50145 1 66 . LYS . 50145 1 67 . THR . 50145 1 68 . PRO . 50145 1 69 . MET . 50145 1 70 . ASP . 50145 1 71 . MET . 50145 1 72 . GLY . 50145 1 73 . THR . 50145 1 74 . ILE . 50145 1 75 . LYS . 50145 1 76 . LYS . 50145 1 77 . ARG . 50145 1 78 . LEU . 50145 1 79 . GLU . 50145 1 80 . ASN . 50145 1 81 . ASN . 50145 1 82 . TYR . 50145 1 83 . TYR . 50145 1 84 . TRP . 50145 1 85 . ASN . 50145 1 86 . ALA . 50145 1 87 . GLN . 50145 1 88 . GLU . 50145 1 89 . CYS . 50145 1 90 . ILE . 50145 1 91 . GLN . 50145 1 92 . ASP . 50145 1 93 . PHE . 50145 1 94 . ASN . 50145 1 95 . THR . 50145 1 96 . MET . 50145 1 97 . PHE . 50145 1 98 . THR . 50145 1 99 . ASN . 50145 1 100 . CYS . 50145 1 101 . TYR . 50145 1 102 . ILE . 50145 1 103 . TYR . 50145 1 104 . ASN . 50145 1 105 . LYS . 50145 1 106 . PRO . 50145 1 107 . GLY . 50145 1 108 . ASP . 50145 1 109 . ASP . 50145 1 110 . ILE . 50145 1 111 . VAL . 50145 1 112 . LEU . 50145 1 113 . MET . 50145 1 114 . ALA . 50145 1 115 . GLU . 50145 1 116 . ALA . 50145 1 117 . LEU . 50145 1 118 . GLU . 50145 1 119 . LYS . 50145 1 120 . LEU . 50145 1 121 . PHE . 50145 1 122 . LEU . 50145 1 123 . GLN . 50145 1 124 . LYS . 50145 1 125 . ILE . 50145 1 126 . ASN . 50145 1 127 . GLU . 50145 1 128 . LEU . 50145 1 129 . PRO . 50145 1 130 . THR . 50145 1 131 . GLU . 50145 1 132 . GLU . 50145 1 133 . PRO . 50145 1 134 . GLU . 50145 1 135 . PHE . 50145 1 136 . PRO . 50145 1 137 . GLY . 50145 1 138 . ARG . 50145 1 139 . LEU . 50145 1 140 . GLU . 50145 1 141 . ARG . 50145 1 142 . PRO . 50145 1 143 . HIS . 50145 1 144 . ARG . 50145 1 145 . ASP . 50145 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 50145 1 . PRO 2 2 50145 1 . LEU 3 3 50145 1 . GLY 4 4 50145 1 . SER 5 5 50145 1 . SER 6 6 50145 1 . THR 7 7 50145 1 . ASN 8 8 50145 1 . PRO 9 9 50145 1 . PRO 10 10 50145 1 . PRO 11 11 50145 1 . PRO 12 12 50145 1 . GLU 13 13 50145 1 . THR 14 14 50145 1 . SER 15 15 50145 1 . ASN 16 16 50145 1 . PRO 17 17 50145 1 . ASN 18 18 50145 1 . LYS 19 19 50145 1 . PRO 20 20 50145 1 . LYS 21 21 50145 1 . ARG 22 22 50145 1 . GLN 23 23 50145 1 . THR 24 24 50145 1 . ASN 25 25 50145 1 . GLN 26 26 50145 1 . LEU 27 27 50145 1 . GLN 28 28 50145 1 . TYR 29 29 50145 1 . LEU 30 30 50145 1 . LEU 31 31 50145 1 . ARG 32 32 50145 1 . VAL 33 33 50145 1 . VAL 34 34 50145 1 . LEU 35 35 50145 1 . LYS 36 36 50145 1 . THR 37 37 50145 1 . LEU 38 38 50145 1 . TRP 39 39 50145 1 . LYS 40 40 50145 1 . HIS 41 41 50145 1 . GLN 42 42 50145 1 . PHE 43 43 50145 1 . ALA 44 44 50145 1 . TRP 45 45 50145 1 . PRO 46 46 50145 1 . PHE 47 47 50145 1 . GLN 48 48 50145 1 . GLN 49 49 50145 1 . PRO 50 50 50145 1 . VAL 51 51 50145 1 . ASP 52 52 50145 1 . ALA 53 53 50145 1 . VAL 54 54 50145 1 . LYS 55 55 50145 1 . LEU 56 56 50145 1 . ASN 57 57 50145 1 . LEU 58 58 50145 1 . PRO 59 59 50145 1 . ASP 60 60 50145 1 . TYR 61 61 50145 1 . TYR 62 62 50145 1 . LYS 63 63 50145 1 . ILE 64 64 50145 1 . ILE 65 65 50145 1 . LYS 66 66 50145 1 . THR 67 67 50145 1 . PRO 68 68 50145 1 . MET 69 69 50145 1 . ASP 70 70 50145 1 . MET 71 71 50145 1 . GLY 72 72 50145 1 . THR 73 73 50145 1 . ILE 74 74 50145 1 . LYS 75 75 50145 1 . LYS 76 76 50145 1 . ARG 77 77 50145 1 . LEU 78 78 50145 1 . GLU 79 79 50145 1 . ASN 80 80 50145 1 . ASN 81 81 50145 1 . TYR 82 82 50145 1 . TYR 83 83 50145 1 . TRP 84 84 50145 1 . ASN 85 85 50145 1 . ALA 86 86 50145 1 . GLN 87 87 50145 1 . GLU 88 88 50145 1 . CYS 89 89 50145 1 . ILE 90 90 50145 1 . GLN 91 91 50145 1 . ASP 92 92 50145 1 . PHE 93 93 50145 1 . ASN 94 94 50145 1 . THR 95 95 50145 1 . MET 96 96 50145 1 . PHE 97 97 50145 1 . THR 98 98 50145 1 . ASN 99 99 50145 1 . CYS 100 100 50145 1 . TYR 101 101 50145 1 . ILE 102 102 50145 1 . TYR 103 103 50145 1 . ASN 104 104 50145 1 . LYS 105 105 50145 1 . PRO 106 106 50145 1 . GLY 107 107 50145 1 . ASP 108 108 50145 1 . ASP 109 109 50145 1 . ILE 110 110 50145 1 . VAL 111 111 50145 1 . LEU 112 112 50145 1 . MET 113 113 50145 1 . ALA 114 114 50145 1 . GLU 115 115 50145 1 . ALA 116 116 50145 1 . LEU 117 117 50145 1 . GLU 118 118 50145 1 . LYS 119 119 50145 1 . LEU 120 120 50145 1 . PHE 121 121 50145 1 . LEU 122 122 50145 1 . GLN 123 123 50145 1 . LYS 124 124 50145 1 . ILE 125 125 50145 1 . ASN 126 126 50145 1 . GLU 127 127 50145 1 . LEU 128 128 50145 1 . PRO 129 129 50145 1 . THR 130 130 50145 1 . GLU 131 131 50145 1 . GLU 132 132 50145 1 . PRO 133 133 50145 1 . GLU 134 134 50145 1 . PHE 135 135 50145 1 . PRO 136 136 50145 1 . GLY 137 137 50145 1 . ARG 138 138 50145 1 . LEU 139 139 50145 1 . GLU 140 140 50145 1 . ARG 141 141 50145 1 . PRO 142 142 50145 1 . HIS 143 143 50145 1 . ARG 144 144 50145 1 . ASP 145 145 50145 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 50145 _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 . . . . . . . . . . . . . 50145 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 50145 _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' . . . . . . . . plasmid . . pGEX-6P . . . 50145 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50145 _Sample.ID 1 _Sample.Name '15N/13C-labelled BRD4-BD1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DSS 'natural abundance' . . . . . . 0.01 . . mM . . . . 50145 1 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 50145 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50145 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 50145 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 50145 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard 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' 100 . mM 50145 1 pH 7.2 . pH 50145 1 pressure 1 . atm 50145 1 temperature 298 . K 50145 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50145 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 50145 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' CCPN 50145 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50145 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 50145 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection TOPSPIN 50145 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50145 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 800-MHz NMR spectrophotometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 50145 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50145 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50145 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50145 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50145 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 50145 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name BRD4-BD1_BMRB_assignments _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS protons . . . . ppm 0 internal indirect 1 . . . . . 50145 1 H 1 DSS protons . . . . ppm 0 internal direct 10 . . . . . 50145 1 N 15 DSS protons . . . . ppm 0 internal indirect 2.5 . . . . . 50145 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 50145 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name BRD4-BD1_BMRB_assignments _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' . . . 50145 1 2 '3D HNCACB' . . . 50145 1 3 '3D CBCA(CO)NH' . . . 50145 1 4 '3D HNCO' . . . 50145 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 1 1 GLY H H 1 8.021 0.001 . 1 . . 409 . . 1 GLY H2 . 50145 1 2 . 1 . 1 1 1 GLY CA C 13 46.120 . . 1 . . 411 . . 1 GLY CA . 50145 1 3 . 1 . 1 1 1 GLY N N 15 116.082 0.075 . 1 . . 410 . . 1 GLY N . 50145 1 4 . 1 . 1 2 2 PRO CA C 13 63.083 . . 1 . . 179 . . 2 PRO CA . 50145 1 5 . 1 . 1 2 2 PRO CB C 13 32.352 . . 1 . . 180 . . 2 PRO CB . 50145 1 6 . 1 . 1 3 3 LEU H H 1 8.522 0.001 . 1 . . 173 . . 3 LEU H . 50145 1 7 . 1 . 1 3 3 LEU CA C 13 55.432 0.026 . 1 . . 175 . . 3 LEU CA . 50145 1 8 . 1 . 1 3 3 LEU CB C 13 42.282 0.004 . 1 . . 176 . . 3 LEU CB . 50145 1 9 . 1 . 1 3 3 LEU N N 15 122.483 0.014 . 1 . . 174 . . 3 LEU N . 50145 1 10 . 1 . 1 4 4 GLY H H 1 8.416 0.014 . 1 . . 1 . . 4 GLY H . 50145 1 11 . 1 . 1 4 4 GLY CA C 13 45.299 0.005 . 1 . . 3 . . 4 GLY CA . 50145 1 12 . 1 . 1 4 4 GLY N N 15 110.070 0.008 . 1 . . 2 . . 4 GLY N . 50145 1 13 . 1 . 1 12 12 PRO CA C 13 62.973 . . 1 . . 456 . . 12 PRO CA . 50145 1 14 . 1 . 1 12 12 PRO CB C 13 32.028 . . 1 . . 455 . . 12 PRO CB . 50145 1 15 . 1 . 1 13 13 GLU H H 1 8.608 0.001 . 1 . . 419 . . 13 GLU H . 50145 1 16 . 1 . 1 13 13 GLU CA C 13 56.783 0.013 . 1 . . 421 . . 13 GLU CA . 50145 1 17 . 1 . 1 13 13 GLU CB C 13 30.209 0.026 . 1 . . 422 . . 13 GLU CB . 50145 1 18 . 1 . 1 13 13 GLU N N 15 120.983 0.008 . 1 . . 420 . . 13 GLU N . 50145 1 19 . 1 . 1 14 14 THR H H 1 8.210 0.004 . 1 . . 435 . . 14 THR H . 50145 1 20 . 1 . 1 14 14 THR CB C 13 69.880 . . 1 . . 437 . . 14 THR CB . 50145 1 21 . 1 . 1 14 14 THR N N 15 114.670 0.034 . 1 . . 436 . . 14 THR N . 50145 1 22 . 1 . 1 21 21 LYS H H 1 8.418 0.001 . 1 . . 29 . . 21 LYS H . 50145 1 23 . 1 . 1 21 21 LYS CA C 13 56.217 0.016 . 1 . . 33 . . 21 LYS CA . 50145 1 24 . 1 . 1 21 21 LYS CB C 13 33.599 0.003 . 1 . . 34 . . 21 LYS CB . 50145 1 25 . 1 . 1 21 21 LYS N N 15 121.635 0.019 . 1 . . 30 . . 21 LYS N . 50145 1 26 . 1 . 1 22 22 ARG H H 1 8.481 0.002 . 1 . . 75 . . 22 ARG H . 50145 1 27 . 1 . 1 22 22 ARG CA C 13 56.217 . . 1 . . 77 . . 22 ARG CA . 50145 1 28 . 1 . 1 22 22 ARG CB C 13 31.097 . . 1 . . 78 . . 22 ARG CB . 50145 1 29 . 1 . 1 22 22 ARG N N 15 123.156 0.032 . 1 . . 76 . . 22 ARG N . 50145 1 30 . 1 . 1 25 25 ASN CA C 13 56.559 . . 1 . . 457 . . 25 ASN CA . 50145 1 31 . 1 . 1 25 25 ASN CB C 13 37.339 . . 1 . . 458 . . 25 ASN CB . 50145 1 32 . 1 . 1 26 26 GLN H H 1 8.737 0.001 . 1 . . 431 . . 26 GLN H . 50145 1 33 . 1 . 1 26 26 GLN CA C 13 60.573 . . 1 . . 433 . . 26 GLN CA . 50145 1 34 . 1 . 1 26 26 GLN CB C 13 29.416 . . 1 . . 434 . . 26 GLN CB . 50145 1 35 . 1 . 1 26 26 GLN N N 15 120.593 0.025 . 1 . . 432 . . 26 GLN N . 50145 1 36 . 1 . 1 28 28 GLN H H 1 8.549 0.001 . 1 . . 389 . . 28 GLN H . 50145 1 37 . 1 . 1 28 28 GLN CA C 13 59.502 0.021 . 1 . . 391 . . 28 GLN CA . 50145 1 38 . 1 . 1 28 28 GLN CB C 13 28.578 0.004 . 1 . . 392 . . 28 GLN CB . 50145 1 39 . 1 . 1 28 28 GLN N N 15 119.243 0.024 . 1 . . 390 . . 28 GLN N . 50145 1 40 . 1 . 1 29 29 TYR H H 1 7.897 0.004 . 1 . . 385 . . 29 TYR H . 50145 1 41 . 1 . 1 29 29 TYR CA C 13 61.900 0.019 . 1 . . 387 . . 29 TYR CA . 50145 1 42 . 1 . 1 29 29 TYR CB C 13 38.460 0.008 . 1 . . 388 . . 29 TYR CB . 50145 1 43 . 1 . 1 29 29 TYR N N 15 121.526 0.026 . 1 . . 386 . . 29 TYR N . 50145 1 44 . 1 . 1 30 30 LEU H H 1 8.558 0.001 . 1 . . 79 . . 30 LEU H . 50145 1 45 . 1 . 1 30 30 LEU CA C 13 58.676 0.009 . 1 . . 81 . . 30 LEU CA . 50145 1 46 . 1 . 1 30 30 LEU CB C 13 41.699 0.053 . 1 . . 82 . . 30 LEU CB . 50145 1 47 . 1 . 1 30 30 LEU N N 15 121.559 0.013 . 1 . . 80 . . 30 LEU N . 50145 1 48 . 1 . 1 31 31 LEU H H 1 7.899 0.003 . 1 . . 83 . . 31 LEU H . 50145 1 49 . 1 . 1 31 31 LEU CA C 13 58.081 0.011 . 1 . . 85 . . 31 LEU CA . 50145 1 50 . 1 . 1 31 31 LEU CB C 13 42.888 0.019 . 1 . . 86 . . 31 LEU CB . 50145 1 51 . 1 . 1 31 31 LEU N N 15 118.326 0.01 . 1 . . 84 . . 31 LEU N . 50145 1 52 . 1 . 1 32 32 ARG H H 1 8.905 0.004 . 1 . . 4 . . 32 ARG H . 50145 1 53 . 1 . 1 32 32 ARG CA C 13 58.745 0.019 . 1 . . 6 . . 32 ARG CA . 50145 1 54 . 1 . 1 32 32 ARG CB C 13 30.887 0.054 . 1 . . 7 . . 32 ARG CB . 50145 1 55 . 1 . 1 32 32 ARG N N 15 115.263 0.019 . 1 . . 5 . . 32 ARG N . 50145 1 56 . 1 . 1 33 33 VAL H H 1 8.098 0.002 . 1 . . 10 . . 33 VAL H . 50145 1 57 . 1 . 1 33 33 VAL CA C 13 64.289 0.04 . 1 . . 343 . . 33 VAL CA . 50145 1 58 . 1 . 1 33 33 VAL CB C 13 32.474 . . 1 . . 344 . . 33 VAL CB . 50145 1 59 . 1 . 1 33 33 VAL N N 15 115.247 0.027 . 1 . . 11 . . 33 VAL N . 50145 1 60 . 1 . 1 34 34 VAL H H 1 7.493 0.001 . 1 . . 393 . . 34 VAL H . 50145 1 61 . 1 . 1 34 34 VAL CA C 13 68.558 0.01 . 1 . . 395 . . 34 VAL CA . 50145 1 62 . 1 . 1 34 34 VAL CB C 13 30.583 0.018 . 1 . . 396 . . 34 VAL CB . 50145 1 63 . 1 . 1 34 34 VAL N N 15 120.198 0.038 . 1 . . 394 . . 34 VAL N . 50145 1 64 . 1 . 1 35 35 LEU H H 1 9.467 0.002 . 1 . . 373 . . 35 LEU H . 50145 1 65 . 1 . 1 35 35 LEU CA C 13 58.733 0.005 . 1 . . 376 . . 35 LEU CA . 50145 1 66 . 1 . 1 35 35 LEU CB C 13 41.335 0.084 . 1 . . 375 . . 35 LEU CB . 50145 1 67 . 1 . 1 35 35 LEU N N 15 119.737 0.015 . 1 . . 374 . . 35 LEU N . 50145 1 68 . 1 . 1 36 36 LYS H H 1 6.553 0.001 . 1 . . 377 . . 36 LYS H . 50145 1 69 . 1 . 1 36 36 LYS CA C 13 59.786 0.006 . 1 . . 379 . . 36 LYS CA . 50145 1 70 . 1 . 1 36 36 LYS CB C 13 32.652 0.021 . 1 . . 380 . . 36 LYS CB . 50145 1 71 . 1 . 1 36 36 LYS N N 15 115.207 0.017 . 1 . . 378 . . 36 LYS N . 50145 1 72 . 1 . 1 37 37 THR H H 1 7.365 0.001 . 1 . . 381 . . 37 THR H . 50145 1 73 . 1 . 1 37 37 THR CA C 13 66.914 0.02 . 1 . . 383 . . 37 THR CA . 50145 1 74 . 1 . 1 37 37 THR CB C 13 68.829 0.034 . 1 . . 384 . . 37 THR CB . 50145 1 75 . 1 . 1 37 37 THR N N 15 112.328 0.005 . 1 . . 382 . . 37 THR N . 50145 1 76 . 1 . 1 38 38 LEU H H 1 8.088 0.001 . 1 . . 255 . . 38 LEU H . 50145 1 77 . 1 . 1 38 38 LEU CA C 13 58.946 0.009 . 1 . . 257 . . 38 LEU CA . 50145 1 78 . 1 . 1 38 38 LEU CB C 13 42.392 0.056 . 1 . . 258 . . 38 LEU CB . 50145 1 79 . 1 . 1 38 38 LEU N N 15 121.466 0.015 . 1 . . 256 . . 38 LEU N . 50145 1 80 . 1 . 1 39 39 TRP H H 1 9.194 0.0 . 1 . . 259 . . 39 TRP H . 50145 1 81 . 1 . 1 39 39 TRP CA C 13 61.111 0.011 . 1 . . 261 . . 39 TRP CA . 50145 1 82 . 1 . 1 39 39 TRP CB C 13 29.407 0.011 . 1 . . 262 . . 39 TRP CB . 50145 1 83 . 1 . 1 39 39 TRP N N 15 116.903 0.018 . 1 . . 260 . . 39 TRP N . 50145 1 84 . 1 . 1 40 40 LYS H H 1 7.058 0.0 . 1 . . 263 . . 40 LYS H . 50145 1 85 . 1 . 1 40 40 LYS CA C 13 55.424 0.014 . 1 . . 265 . . 40 LYS CA . 50145 1 86 . 1 . 1 40 40 LYS CB C 13 32.934 0.023 . 1 . . 266 . . 40 LYS CB . 50145 1 87 . 1 . 1 40 40 LYS N N 15 109.286 0.024 . 1 . . 264 . . 40 LYS N . 50145 1 88 . 1 . 1 41 41 HIS H H 1 7.621 0.0 . 1 . . 267 . . 41 HIS H . 50145 1 89 . 1 . 1 41 41 HIS CA C 13 59.010 0.017 . 1 . . 269 . . 41 HIS CA . 50145 1 90 . 1 . 1 41 41 HIS CB C 13 32.343 0.03 . 1 . . 270 . . 41 HIS CB . 50145 1 91 . 1 . 1 41 41 HIS N N 15 123.671 0.009 . 1 . . 268 . . 41 HIS N . 50145 1 92 . 1 . 1 42 42 GLN H H 1 8.440 0.002 . 1 . . 271 . . 42 GLN H . 50145 1 93 . 1 . 1 42 42 GLN CA C 13 59.013 . . 1 . . 273 . . 42 GLN CA . 50145 1 94 . 1 . 1 42 42 GLN CB C 13 27.787 . . 1 . . 274 . . 42 GLN CB . 50145 1 95 . 1 . 1 42 42 GLN N N 15 128.165 0.036 . 1 . . 272 . . 42 GLN N . 50145 1 96 . 1 . 1 44 44 ALA H H 1 8.021 0.001 . 1 . . 39 . . 44 ALA H . 50145 1 97 . 1 . 1 44 44 ALA CA C 13 54.976 0.05 . 1 . . 41 . . 44 ALA CA . 50145 1 98 . 1 . 1 44 44 ALA CB C 13 20.947 0.011 . 1 . . 42 . . 44 ALA CB . 50145 1 99 . 1 . 1 44 44 ALA N N 15 116.818 0.013 . 1 . . 40 . . 44 ALA N . 50145 1 100 . 1 . 1 45 45 TRP H H 1 7.572 0.001 . 1 . . 43 . . 45 TRP H . 50145 1 101 . 1 . 1 45 45 TRP CA C 13 61.338 . . 1 . . 45 . . 45 TRP CA . 50145 1 102 . 1 . 1 45 45 TRP CB C 13 27.066 . . 1 . . 46 . . 45 TRP CB . 50145 1 103 . 1 . 1 45 45 TRP N N 15 115.961 0.016 . 1 . . 44 . . 45 TRP N . 50145 1 104 . 1 . 1 46 46 PRO CA C 13 64.508 . . 1 . . 301 . . 46 PRO CA . 50145 1 105 . 1 . 1 46 46 PRO CB C 13 30.501 . . 1 . . 302 . . 46 PRO CB . 50145 1 106 . 1 . 1 47 47 PHE H H 1 7.918 0.003 . 1 . . 297 . . 47 PHE H . 50145 1 107 . 1 . 1 47 47 PHE CA C 13 57.046 0.007 . 1 . . 299 . . 47 PHE CA . 50145 1 108 . 1 . 1 47 47 PHE CB C 13 40.078 0.014 . 1 . . 300 . . 47 PHE CB . 50145 1 109 . 1 . 1 47 47 PHE N N 15 112.006 0.05 . 1 . . 298 . . 47 PHE N . 50145 1 110 . 1 . 1 48 48 GLN H H 1 6.966 0.001 . 1 . . 293 . . 48 GLN H . 50145 1 111 . 1 . 1 48 48 GLN CA C 13 57.878 0.014 . 1 . . 295 . . 48 GLN CA . 50145 1 112 . 1 . 1 48 48 GLN CB C 13 29.402 0.003 . 1 . . 296 . . 48 GLN CB . 50145 1 113 . 1 . 1 48 48 GLN N N 15 118.225 0.006 . 1 . . 294 . . 48 GLN N . 50145 1 114 . 1 . 1 49 49 GLN H H 1 7.387 0.001 . 1 . . 289 . . 49 GLN H . 50145 1 115 . 1 . 1 49 49 GLN CA C 13 53.451 . . 1 . . 291 . . 49 GLN CA . 50145 1 116 . 1 . 1 49 49 GLN CB C 13 28.635 . . 1 . . 292 . . 49 GLN CB . 50145 1 117 . 1 . 1 49 49 GLN N N 15 113.471 0.018 . 1 . . 290 . . 49 GLN N . 50145 1 118 . 1 . 1 50 50 PRO CA C 13 62.777 . . 1 . . 446 . . 50 PRO CA . 50145 1 119 . 1 . 1 50 50 PRO CB C 13 32.229 . . 1 . . 445 . . 50 PRO CB . 50145 1 120 . 1 . 1 51 51 VAL H H 1 8.564 0.002 . 1 . . 71 . . 51 VAL H . 50145 1 121 . 1 . 1 51 51 VAL CA C 13 64.465 0.019 . 1 . . 73 . . 51 VAL CA . 50145 1 122 . 1 . 1 51 51 VAL CB C 13 32.417 . . 1 . . 74 . . 51 VAL CB . 50145 1 123 . 1 . 1 51 51 VAL N N 15 124.723 0.028 . 1 . . 72 . . 51 VAL N . 50145 1 124 . 1 . 1 52 52 ASP H H 1 8.166 0.005 . 1 . . 67 . . 52 ASP H . 50145 1 125 . 1 . 1 52 52 ASP CA C 13 52.245 0.062 . 1 . . 69 . . 52 ASP CA . 50145 1 126 . 1 . 1 52 52 ASP CB C 13 39.800 0.024 . 1 . . 70 . . 52 ASP CB . 50145 1 127 . 1 . 1 52 52 ASP N N 15 129.883 0.048 . 1 . . 68 . . 52 ASP N . 50145 1 128 . 1 . 1 53 53 ALA H H 1 8.136 0.004 . 1 . . 35 . . 53 ALA H . 50145 1 129 . 1 . 1 53 53 ALA CA C 13 54.698 0.087 . 1 . . 37 . . 53 ALA CA . 50145 1 130 . 1 . 1 53 53 ALA CB C 13 19.558 0.004 . 1 . . 38 . . 53 ALA CB . 50145 1 131 . 1 . 1 53 53 ALA N N 15 125.512 0.045 . 1 . . 36 . . 53 ALA N . 50145 1 132 . 1 . 1 54 54 VAL H H 1 7.947 0.001 . 1 . . 47 . . 54 VAL H . 50145 1 133 . 1 . 1 54 54 VAL CA C 13 65.531 0.006 . 1 . . 49 . . 54 VAL CA . 50145 1 134 . 1 . 1 54 54 VAL CB C 13 31.677 0.004 . 1 . . 50 . . 54 VAL CB . 50145 1 135 . 1 . 1 54 54 VAL N N 15 118.302 0.014 . 1 . . 48 . . 54 VAL N . 50145 1 136 . 1 . 1 55 55 LYS H H 1 7.887 0.001 . 1 . . 51 . . 55 LYS H . 50145 1 137 . 1 . 1 55 55 LYS CA C 13 58.972 0.016 . 1 . . 53 . . 55 LYS CA . 50145 1 138 . 1 . 1 55 55 LYS CB C 13 32.801 0.081 . 1 . . 54 . . 55 LYS CB . 50145 1 139 . 1 . 1 55 55 LYS N N 15 122.659 0.023 . 1 . . 52 . . 55 LYS N . 50145 1 140 . 1 . 1 56 56 LEU H H 1 7.823 0.001 . 1 . . 55 . . 56 LEU H . 50145 1 141 . 1 . 1 56 56 LEU CA C 13 54.833 0.002 . 1 . . 57 . . 56 LEU CA . 50145 1 142 . 1 . 1 56 56 LEU CB C 13 42.073 0.008 . 1 . . 58 . . 56 LEU CB . 50145 1 143 . 1 . 1 56 56 LEU N N 15 114.437 0.022 . 1 . . 56 . . 56 LEU N . 50145 1 144 . 1 . 1 57 57 ASN H H 1 7.528 0.001 . 1 . . 59 . . 57 ASN H . 50145 1 145 . 1 . 1 57 57 ASN CA C 13 53.861 0.067 . 1 . . 61 . . 57 ASN CA . 50145 1 146 . 1 . 1 57 57 ASN CB C 13 36.812 0.007 . 1 . . 62 . . 57 ASN CB . 50145 1 147 . 1 . 1 57 57 ASN N N 15 116.610 0.022 . 1 . . 60 . . 57 ASN N . 50145 1 148 . 1 . 1 58 58 LEU H H 1 8.251 0.002 . 1 . . 63 . . 58 LEU H . 50145 1 149 . 1 . 1 58 58 LEU CA C 13 51.520 . . 1 . . 65 . . 58 LEU CA . 50145 1 150 . 1 . 1 58 58 LEU CB C 13 42.210 . . 1 . . 66 . . 58 LEU CB . 50145 1 151 . 1 . 1 58 58 LEU N N 15 118.437 0.014 . 1 . . 64 . . 58 LEU N . 50145 1 152 . 1 . 1 61 61 TYR H H 1 7.649 0.004 . 1 . . 427 . . 61 TYR H . 50145 1 153 . 1 . 1 61 61 TYR CA C 13 63.875 0.022 . 1 . . 429 . . 61 TYR CA . 50145 1 154 . 1 . 1 61 61 TYR CB C 13 39.192 0.066 . 1 . . 430 . . 61 TYR CB . 50145 1 155 . 1 . 1 61 61 TYR N N 15 122.897 0.05 . 1 . . 428 . . 61 TYR N . 50145 1 156 . 1 . 1 62 62 TYR H H 1 8.338 0.002 . 1 . . 423 . . 62 TYR H . 50145 1 157 . 1 . 1 62 62 TYR CA C 13 59.594 0.023 . 1 . . 425 . . 62 TYR CA . 50145 1 158 . 1 . 1 62 62 TYR CB C 13 36.741 0.056 . 1 . . 426 . . 62 TYR CB . 50145 1 159 . 1 . 1 62 62 TYR N N 15 112.136 0.026 . 1 . . 424 . . 62 TYR N . 50145 1 160 . 1 . 1 63 63 LYS H H 1 7.328 0.0 . 1 . . 247 . . 63 LYS H . 50145 1 161 . 1 . 1 63 63 LYS CA C 13 57.637 0.019 . 1 . . 249 . . 63 LYS CA . 50145 1 162 . 1 . 1 63 63 LYS CB C 13 32.742 0.029 . 1 . . 250 . . 63 LYS CB . 50145 1 163 . 1 . 1 63 63 LYS N N 15 118.175 0.009 . 1 . . 248 . . 63 LYS N . 50145 1 164 . 1 . 1 64 64 ILE H H 1 7.270 0.001 . 1 . . 251 . . 64 ILE H . 50145 1 165 . 1 . 1 64 64 ILE CA C 13 62.418 0.056 . 1 . . 253 . . 64 ILE CA . 50145 1 166 . 1 . 1 64 64 ILE CB C 13 39.794 . . 1 . . 254 . . 64 ILE CB . 50145 1 167 . 1 . 1 64 64 ILE N N 15 118.760 0.006 . 1 . . 252 . . 64 ILE N . 50145 1 168 . 1 . 1 65 65 ILE H H 1 8.263 0.002 . 1 . . 405 . . 65 ILE H . 50145 1 169 . 1 . 1 65 65 ILE CA C 13 57.556 0.003 . 1 . . 408 . . 65 ILE CA . 50145 1 170 . 1 . 1 65 65 ILE CB C 13 33.804 0.014 . 1 . . 407 . . 65 ILE CB . 50145 1 171 . 1 . 1 65 65 ILE N N 15 121.674 0.022 . 1 . . 406 . . 65 ILE N . 50145 1 172 . 1 . 1 66 66 LYS H H 1 7.799 0.002 . 1 . . 401 . . 66 LYS H . 50145 1 173 . 1 . 1 66 66 LYS CA C 13 57.230 0.059 . 1 . . 403 . . 66 LYS CA . 50145 1 174 . 1 . 1 66 66 LYS CB C 13 32.842 0.068 . 1 . . 404 . . 66 LYS CB . 50145 1 175 . 1 . 1 66 66 LYS N N 15 124.741 0.021 . 1 . . 402 . . 66 LYS N . 50145 1 176 . 1 . 1 67 67 THR H H 1 8.288 0.001 . 1 . . 397 . . 67 THR H . 50145 1 177 . 1 . 1 67 67 THR CA C 13 57.401 . . 1 . . 399 . . 67 THR CA . 50145 1 178 . 1 . 1 67 67 THR CB C 13 69.629 . . 1 . . 400 . . 67 THR CB . 50145 1 179 . 1 . 1 67 67 THR N N 15 112.371 0.015 . 1 . . 398 . . 67 THR N . 50145 1 180 . 1 . 1 68 68 PRO CA C 13 62.861 . . 1 . . 452 . . 68 PRO CA . 50145 1 181 . 1 . 1 68 68 PRO CB C 13 32.443 . . 1 . . 451 . . 68 PRO CB . 50145 1 182 . 1 . 1 69 69 MET H H 1 7.981 0.002 . 1 . . 447 . . 69 MET H . 50145 1 183 . 1 . 1 69 69 MET CA C 13 54.030 0.011 . 1 . . 449 . . 69 MET CA . 50145 1 184 . 1 . 1 69 69 MET CB C 13 31.741 0.045 . 1 . . 450 . . 69 MET CB . 50145 1 185 . 1 . 1 69 69 MET N N 15 118.152 0.036 . 1 . . 448 . . 69 MET N . 50145 1 186 . 1 . 1 70 70 ASP H H 1 7.282 0.001 . 1 . . 229 . . 70 ASP H . 50145 1 187 . 1 . 1 70 70 ASP CA C 13 52.937 0.009 . 1 . . 231 . . 70 ASP CA . 50145 1 188 . 1 . 1 70 70 ASP CB C 13 44.711 0.02 . 1 . . 232 . . 70 ASP CB . 50145 1 189 . 1 . 1 70 70 ASP N N 15 119.726 0.007 . 1 . . 230 . . 70 ASP N . 50145 1 190 . 1 . 1 71 71 MET H H 1 9.165 0.003 . 1 . . 225 . . 71 MET H . 50145 1 191 . 1 . 1 71 71 MET CA C 13 59.933 0.066 . 1 . . 227 . . 71 MET CA . 50145 1 192 . 1 . 1 71 71 MET CB C 13 35.578 0.085 . 1 . . 228 . . 71 MET CB . 50145 1 193 . 1 . 1 71 71 MET N N 15 118.762 0.051 . 1 . . 226 . . 71 MET N . 50145 1 194 . 1 . 1 72 72 GLY H H 1 8.736 0.001 . 1 . . 12 . . 72 GLY H . 50145 1 195 . 1 . 1 72 72 GLY CA C 13 47.772 0.018 . 1 . . 14 . . 72 GLY CA . 50145 1 196 . 1 . 1 72 72 GLY N N 15 112.848 0.018 . 1 . . 13 . . 72 GLY N . 50145 1 197 . 1 . 1 73 73 THR H H 1 8.302 0.004 . 1 . . 15 . . 73 THR H . 50145 1 198 . 1 . 1 73 73 THR CA C 13 67.112 . . 1 . . 233 . . 73 THR CA . 50145 1 199 . 1 . 1 73 73 THR CB C 13 67.587 0.098 . 1 . . 234 . . 73 THR CB . 50145 1 200 . 1 . 1 73 73 THR N N 15 124.328 0.012 . 1 . . 16 . . 73 THR N . 50145 1 201 . 1 . 1 74 74 ILE H H 1 7.295 0.002 . 1 . . 235 . . 74 ILE H . 50145 1 202 . 1 . 1 74 74 ILE CA C 13 65.989 0.031 . 1 . . 237 . . 74 ILE CA . 50145 1 203 . 1 . 1 74 74 ILE CB C 13 38.686 0.046 . 1 . . 238 . . 74 ILE CB . 50145 1 204 . 1 . 1 74 74 ILE N N 15 122.004 0.024 . 1 . . 236 . . 74 ILE N . 50145 1 205 . 1 . 1 75 75 LYS H H 1 8.490 0.002 . 1 . . 239 . . 75 LYS H . 50145 1 206 . 1 . 1 75 75 LYS CA C 13 60.915 0.049 . 1 . . 241 . . 75 LYS CA . 50145 1 207 . 1 . 1 75 75 LYS CB C 13 33.218 0.004 . 1 . . 242 . . 75 LYS CB . 50145 1 208 . 1 . 1 75 75 LYS N N 15 120.045 0.015 . 1 . . 240 . . 75 LYS N . 50145 1 209 . 1 . 1 76 76 LYS H H 1 7.786 0.001 . 1 . . 243 . . 76 LYS H . 50145 1 210 . 1 . 1 76 76 LYS CA C 13 59.344 0.06 . 1 . . 245 . . 76 LYS CA . 50145 1 211 . 1 . 1 76 76 LYS CB C 13 32.178 0.008 . 1 . . 246 . . 76 LYS CB . 50145 1 212 . 1 . 1 76 76 LYS N N 15 117.587 0.008 . 1 . . 244 . . 76 LYS N . 50145 1 213 . 1 . 1 77 77 ARG H H 1 8.293 0.002 . 1 . . 369 . . 77 ARG H . 50145 1 214 . 1 . 1 77 77 ARG CA C 13 60.289 . . 1 . . 371 . . 77 ARG CA . 50145 1 215 . 1 . 1 77 77 ARG CB C 13 30.356 0.044 . 1 . . 372 . . 77 ARG CB . 50145 1 216 . 1 . 1 77 77 ARG N N 15 119.974 0.02 . 1 . . 370 . . 77 ARG N . 50145 1 217 . 1 . 1 78 78 LEU H H 1 8.853 0.001 . 1 . . 365 . . 78 LEU H . 50145 1 218 . 1 . 1 78 78 LEU CA C 13 58.169 0.011 . 1 . . 367 . . 78 LEU CA . 50145 1 219 . 1 . 1 78 78 LEU CB C 13 43.848 0.014 . 1 . . 368 . . 78 LEU CB . 50145 1 220 . 1 . 1 78 78 LEU N N 15 121.164 0.036 . 1 . . 366 . . 78 LEU N . 50145 1 221 . 1 . 1 79 79 GLU H H 1 8.673 0.002 . 1 . . 361 . . 79 GLU H . 50145 1 222 . 1 . 1 79 79 GLU CA C 13 58.923 0.016 . 1 . . 363 . . 79 GLU CA . 50145 1 223 . 1 . 1 79 79 GLU CB C 13 29.948 0.064 . 1 . . 364 . . 79 GLU CB . 50145 1 224 . 1 . 1 79 79 GLU N N 15 119.252 0.025 . 1 . . 362 . . 79 GLU N . 50145 1 225 . 1 . 1 80 80 ASN H H 1 7.952 0.002 . 1 . . 357 . . 80 ASN H . 50145 1 226 . 1 . 1 80 80 ASN CA C 13 52.924 . . 1 . . 359 . . 80 ASN CA . 50145 1 227 . 1 . 1 80 80 ASN CB C 13 38.505 0.011 . 1 . . 360 . . 80 ASN CB . 50145 1 228 . 1 . 1 80 80 ASN N N 15 114.861 0.021 . 1 . . 358 . . 80 ASN N . 50145 1 229 . 1 . 1 81 81 ASN H H 1 7.864 0.002 . 1 . . 353 . . 81 ASN H . 50145 1 230 . 1 . 1 81 81 ASN CA C 13 54.620 0.01 . 1 . . 355 . . 81 ASN CA . 50145 1 231 . 1 . 1 81 81 ASN CB C 13 36.560 0.013 . 1 . . 356 . . 81 ASN CB . 50145 1 232 . 1 . 1 81 81 ASN N N 15 115.409 0.031 . 1 . . 354 . . 81 ASN N . 50145 1 233 . 1 . 1 82 82 TYR H H 1 8.439 0.004 . 1 . . 331 . . 82 TYR H . 50145 1 234 . 1 . 1 82 82 TYR CA C 13 60.838 0.001 . 1 . . 333 . . 82 TYR CA . 50145 1 235 . 1 . 1 82 82 TYR CB C 13 40.571 0.024 . 1 . . 334 . . 82 TYR CB . 50145 1 236 . 1 . 1 82 82 TYR N N 15 117.105 0.048 . 1 . . 332 . . 82 TYR N . 50145 1 237 . 1 . 1 83 83 TYR H H 1 7.785 0.001 . 1 . . 335 . . 83 TYR H . 50145 1 238 . 1 . 1 83 83 TYR CA C 13 57.295 0.021 . 1 . . 337 . . 83 TYR CA . 50145 1 239 . 1 . 1 83 83 TYR CB C 13 39.474 0.014 . 1 . . 338 . . 83 TYR CB . 50145 1 240 . 1 . 1 83 83 TYR N N 15 114.814 0.02 . 1 . . 336 . . 83 TYR N . 50145 1 241 . 1 . 1 84 84 TRP H H 1 9.805 0.001 . 1 . . 339 . . 84 TRP H . 50145 1 242 . 1 . 1 84 84 TRP CA C 13 58.722 0.031 . 1 . . 341 . . 84 TRP CA . 50145 1 243 . 1 . 1 84 84 TRP CB C 13 30.734 0.073 . 1 . . 342 . . 84 TRP CB . 50145 1 244 . 1 . 1 84 84 TRP N N 15 122.153 0.009 . 1 . . 340 . . 84 TRP N . 50145 1 245 . 1 . 1 85 85 ASN H H 1 7.917 0.003 . 1 . . 345 . . 85 ASN H . 50145 1 246 . 1 . 1 85 85 ASN CA C 13 51.582 0.013 . 1 . . 347 . . 85 ASN CA . 50145 1 247 . 1 . 1 85 85 ASN CB C 13 40.896 0.024 . 1 . . 348 . . 85 ASN CB . 50145 1 248 . 1 . 1 85 85 ASN N N 15 112.216 0.056 . 1 . . 346 . . 85 ASN N . 50145 1 249 . 1 . 1 86 86 ALA H H 1 8.976 0.004 . 1 . . 349 . . 86 ALA H . 50145 1 250 . 1 . 1 86 86 ALA CA C 13 54.858 0.0 . 1 . . 351 . . 86 ALA CA . 50145 1 251 . 1 . 1 86 86 ALA CB C 13 19.069 0.023 . 1 . . 352 . . 86 ALA CB . 50145 1 252 . 1 . 1 86 86 ALA N N 15 121.123 0.027 . 1 . . 350 . . 86 ALA N . 50145 1 253 . 1 . 1 87 87 GLN H H 1 8.699 0.002 . 1 . . 221 . . 87 GLN H . 50145 1 254 . 1 . 1 87 87 GLN CA C 13 59.290 0.01 . 1 . . 223 . . 87 GLN CA . 50145 1 255 . 1 . 1 87 87 GLN CB C 13 27.401 0.051 . 1 . . 224 . . 87 GLN CB . 50145 1 256 . 1 . 1 87 87 GLN N N 15 117.972 0.015 . 1 . . 222 . . 87 GLN N . 50145 1 257 . 1 . 1 88 88 GLU H H 1 7.848 0.001 . 1 . . 217 . . 88 GLU H . 50145 1 258 . 1 . 1 88 88 GLU CA C 13 59.226 0.024 . 1 . . 219 . . 88 GLU CA . 50145 1 259 . 1 . 1 88 88 GLU CB C 13 31.611 0.002 . 1 . . 220 . . 88 GLU CB . 50145 1 260 . 1 . 1 88 88 GLU N N 15 118.540 0.014 . 1 . . 218 . . 88 GLU N . 50145 1 261 . 1 . 1 89 89 CYS H H 1 6.589 0.001 . 1 . . 213 . . 89 CYS H . 50145 1 262 . 1 . 1 89 89 CYS CA C 13 61.706 0.005 . 1 . . 215 . . 89 CYS CA . 50145 1 263 . 1 . 1 89 89 CYS CB C 13 26.083 0.025 . 1 . . 216 . . 89 CYS CB . 50145 1 264 . 1 . 1 89 89 CYS N N 15 118.779 0.009 . 1 . . 214 . . 89 CYS N . 50145 1 265 . 1 . 1 90 90 ILE H H 1 8.510 0.002 . 1 . . 209 . . 90 ILE H . 50145 1 266 . 1 . 1 90 90 ILE CA C 13 66.915 0.024 . 1 . . 211 . . 90 ILE CA . 50145 1 267 . 1 . 1 90 90 ILE CB C 13 38.459 0.033 . 1 . . 212 . . 90 ILE CB . 50145 1 268 . 1 . 1 90 90 ILE N N 15 120.733 0.022 . 1 . . 210 . . 90 ILE N . 50145 1 269 . 1 . 1 91 91 GLN H H 1 8.370 0.001 . 1 . . 205 . . 91 GLN H . 50145 1 270 . 1 . 1 91 91 GLN CA C 13 59.063 0.033 . 1 . . 207 . . 91 GLN CA . 50145 1 271 . 1 . 1 91 91 GLN CB C 13 28.098 0.004 . 1 . . 208 . . 91 GLN CB . 50145 1 272 . 1 . 1 91 91 GLN N N 15 117.823 0.029 . 1 . . 206 . . 91 GLN N . 50145 1 273 . 1 . 1 92 92 ASP H H 1 7.502 0.001 . 1 . . 181 . . 92 ASP H . 50145 1 274 . 1 . 1 92 92 ASP CA C 13 58.519 0.061 . 1 . . 183 . . 92 ASP CA . 50145 1 275 . 1 . 1 92 92 ASP CB C 13 39.518 0.017 . 1 . . 184 . . 92 ASP CB . 50145 1 276 . 1 . 1 92 92 ASP N N 15 121.940 0.014 . 1 . . 182 . . 92 ASP N . 50145 1 277 . 1 . 1 93 93 PHE H H 1 8.016 0.002 . 1 . . 185 . . 93 PHE H . 50145 1 278 . 1 . 1 93 93 PHE CA C 13 63.294 0.022 . 1 . . 187 . . 93 PHE CA . 50145 1 279 . 1 . 1 93 93 PHE CB C 13 39.572 0.012 . 1 . . 188 . . 93 PHE CB . 50145 1 280 . 1 . 1 93 93 PHE N N 15 119.892 0.01 . 1 . . 186 . . 93 PHE N . 50145 1 281 . 1 . 1 94 94 ASN H H 1 8.518 0.002 . 1 . . 189 . . 94 ASN H . 50145 1 282 . 1 . 1 94 94 ASN CA C 13 57.021 0.002 . 1 . . 191 . . 94 ASN CA . 50145 1 283 . 1 . 1 94 94 ASN CB C 13 38.425 0.005 . 1 . . 192 . . 94 ASN CB . 50145 1 284 . 1 . 1 94 94 ASN N N 15 116.016 0.021 . 1 . . 190 . . 94 ASN N . 50145 1 285 . 1 . 1 95 95 THR H H 1 8.954 0.002 . 1 . . 193 . . 95 THR H . 50145 1 286 . 1 . 1 95 95 THR CA C 13 66.616 0.021 . 1 . . 195 . . 95 THR CA . 50145 1 287 . 1 . 1 95 95 THR CB C 13 68.837 0.02 . 1 . . 196 . . 95 THR CB . 50145 1 288 . 1 . 1 95 95 THR N N 15 121.258 0.013 . 1 . . 194 . . 95 THR N . 50145 1 289 . 1 . 1 96 96 MET H H 1 7.599 0.001 . 1 . . 197 . . 96 MET H . 50145 1 290 . 1 . 1 96 96 MET CA C 13 60.043 0.002 . 1 . . 199 . . 96 MET CA . 50145 1 291 . 1 . 1 96 96 MET CB C 13 33.704 0.073 . 1 . . 200 . . 96 MET CB . 50145 1 292 . 1 . 1 96 96 MET N N 15 120.518 0.032 . 1 . . 198 . . 96 MET N . 50145 1 293 . 1 . 1 97 97 PHE H H 1 7.760 0.001 . 1 . . 201 . . 97 PHE H . 50145 1 294 . 1 . 1 97 97 PHE CA C 13 61.429 0.023 . 1 . . 203 . . 97 PHE CA . 50145 1 295 . 1 . 1 97 97 PHE CB C 13 37.856 0.024 . 1 . . 204 . . 97 PHE CB . 50145 1 296 . 1 . 1 97 97 PHE N N 15 116.955 0.031 . 1 . . 202 . . 97 PHE N . 50145 1 297 . 1 . 1 98 98 THR H H 1 8.655 0.002 . 1 . . 17 . . 98 THR H . 50145 1 298 . 1 . 1 98 98 THR CA C 13 67.345 . . 1 . . 19 . . 98 THR CA . 50145 1 299 . 1 . 1 98 98 THR CB C 13 68.916 0.067 . 1 . . 20 . . 98 THR CB . 50145 1 300 . 1 . 1 98 98 THR N N 15 113.191 0.007 . 1 . . 18 . . 98 THR N . 50145 1 301 . 1 . 1 99 99 ASN H H 1 8.759 0.001 . 1 . . 327 . . 99 ASN H . 50145 1 302 . 1 . 1 99 99 ASN CA C 13 55.156 0.005 . 1 . . 329 . . 99 ASN CA . 50145 1 303 . 1 . 1 99 99 ASN CB C 13 38.153 0.02 . 1 . . 330 . . 99 ASN CB . 50145 1 304 . 1 . 1 99 99 ASN N N 15 119.341 0.008 . 1 . . 328 . . 99 ASN N . 50145 1 305 . 1 . 1 100 100 CYS H H 1 7.006 0.002 . 1 . . 323 . . 100 CYS H . 50145 1 306 . 1 . 1 100 100 CYS CA C 13 62.243 0.019 . 1 . . 325 . . 100 CYS CA . 50145 1 307 . 1 . 1 100 100 CYS CB C 13 25.902 0.004 . 1 . . 326 . . 100 CYS CB . 50145 1 308 . 1 . 1 100 100 CYS N N 15 118.386 0.014 . 1 . . 324 . . 100 CYS N . 50145 1 309 . 1 . 1 101 101 TYR H H 1 7.566 0.001 . 1 . . 319 . . 101 TYR H . 50145 1 310 . 1 . 1 101 101 TYR CA C 13 56.777 0.011 . 1 . . 322 . . 101 TYR CA . 50145 1 311 . 1 . 1 101 101 TYR CB C 13 36.314 0.027 . 1 . . 321 . . 101 TYR CB . 50145 1 312 . 1 . 1 101 101 TYR N N 15 118.494 0.023 . 1 . . 320 . . 101 TYR N . 50145 1 313 . 1 . 1 102 102 ILE H H 1 8.622 0.002 . 1 . . 315 . . 102 ILE H . 50145 1 314 . 1 . 1 102 102 ILE CA C 13 63.639 0.005 . 1 . . 317 . . 102 ILE CA . 50145 1 315 . 1 . 1 102 102 ILE CB C 13 38.550 0.048 . 1 . . 318 . . 102 ILE CB . 50145 1 316 . 1 . 1 102 102 ILE N N 15 116.889 0.007 . 1 . . 316 . . 102 ILE N . 50145 1 317 . 1 . 1 103 103 TYR H H 1 7.981 0.002 . 1 . . 311 . . 103 TYR H . 50145 1 318 . 1 . 1 103 103 TYR CA C 13 61.913 0.027 . 1 . . 313 . . 103 TYR CA . 50145 1 319 . 1 . 1 103 103 TYR CB C 13 40.499 0.083 . 1 . . 314 . . 103 TYR CB . 50145 1 320 . 1 . 1 103 103 TYR N N 15 118.432 0.006 . 1 . . 312 . . 103 TYR N . 50145 1 321 . 1 . 1 104 104 ASN H H 1 7.547 0.002 . 1 . . 303 . . 104 ASN H . 50145 1 322 . 1 . 1 104 104 ASN CA C 13 53.210 0.001 . 1 . . 305 . . 104 ASN CA . 50145 1 323 . 1 . 1 104 104 ASN CB C 13 41.485 0.022 . 1 . . 306 . . 104 ASN CB . 50145 1 324 . 1 . 1 104 104 ASN N N 15 114.188 0.019 . 1 . . 304 . . 104 ASN N . 50145 1 325 . 1 . 1 105 105 LYS H H 1 8.512 0.001 . 1 . . 307 . . 105 LYS H . 50145 1 326 . 1 . 1 105 105 LYS CA C 13 54.264 . . 1 . . 309 . . 105 LYS CA . 50145 1 327 . 1 . 1 105 105 LYS CB C 13 32.061 . . 1 . . 310 . . 105 LYS CB . 50145 1 328 . 1 . 1 105 105 LYS N N 15 120.308 0.019 . 1 . . 308 . . 105 LYS N . 50145 1 329 . 1 . 1 106 106 PRO CA C 13 64.188 . . 1 . . 164 . . 106 PRO CA . 50145 1 330 . 1 . 1 106 106 PRO CB C 13 31.569 . . 1 . . 165 . . 106 PRO CB . 50145 1 331 . 1 . 1 107 107 GLY H H 1 8.398 0.005 . 1 . . 161 . . 107 GLY H . 50145 1 332 . 1 . 1 107 107 GLY CA C 13 45.008 0.006 . 1 . . 163 . . 107 GLY CA . 50145 1 333 . 1 . 1 107 107 GLY N N 15 110.051 0.008 . 1 . . 162 . . 107 GLY N . 50145 1 334 . 1 . 1 108 108 ASP H H 1 7.996 0.001 . 1 . . 157 . . 108 ASP H . 50145 1 335 . 1 . 1 108 108 ASP CA C 13 54.822 0.017 . 1 . . 159 . . 108 ASP CA . 50145 1 336 . 1 . 1 108 108 ASP CB C 13 41.438 0.005 . 1 . . 160 . . 108 ASP CB . 50145 1 337 . 1 . 1 108 108 ASP N N 15 121.856 0.015 . 1 . . 158 . . 108 ASP N . 50145 1 338 . 1 . 1 109 109 ASP H H 1 8.923 0.001 . 1 . . 153 . . 109 ASP H . 50145 1 339 . 1 . 1 109 109 ASP CA C 13 58.202 0.004 . 1 . . 155 . . 109 ASP CA . 50145 1 340 . 1 . 1 109 109 ASP CB C 13 40.086 0.004 . 1 . . 156 . . 109 ASP CB . 50145 1 341 . 1 . 1 109 109 ASP N N 15 124.020 0.01 . 1 . . 154 . . 109 ASP N . 50145 1 342 . 1 . 1 110 110 ILE H H 1 8.714 0.001 . 1 . . 149 . . 110 ILE H . 50145 1 343 . 1 . 1 110 110 ILE CA C 13 63.082 0.005 . 1 . . 151 . . 110 ILE CA . 50145 1 344 . 1 . 1 110 110 ILE CB C 13 37.637 0.0 . 1 . . 152 . . 110 ILE CB . 50145 1 345 . 1 . 1 110 110 ILE N N 15 116.916 0.009 . 1 . . 150 . . 110 ILE N . 50145 1 346 . 1 . 1 111 111 VAL H H 1 6.945 0.003 . 1 . . 145 . . 111 VAL H . 50145 1 347 . 1 . 1 111 111 VAL CA C 13 66.762 0.069 . 1 . . 147 . . 111 VAL CA . 50145 1 348 . 1 . 1 111 111 VAL CB C 13 31.569 0.017 . 1 . . 148 . . 111 VAL CB . 50145 1 349 . 1 . 1 111 111 VAL N N 15 122.831 0.025 . 1 . . 146 . . 111 VAL N . 50145 1 350 . 1 . 1 112 112 LEU H H 1 7.585 0.001 . 1 . . 141 . . 112 LEU H . 50145 1 351 . 1 . 1 112 112 LEU CA C 13 58.129 0.008 . 1 . . 143 . . 112 LEU CA . 50145 1 352 . 1 . 1 112 112 LEU CB C 13 40.978 0.008 . 1 . . 144 . . 112 LEU CB . 50145 1 353 . 1 . 1 112 112 LEU N N 15 120.049 0.019 . 1 . . 142 . . 112 LEU N . 50145 1 354 . 1 . 1 113 113 MET H H 1 7.964 0.001 . 1 . . 137 . . 113 MET H . 50145 1 355 . 1 . 1 113 113 MET CA C 13 59.978 0.027 . 1 . . 139 . . 113 MET CA . 50145 1 356 . 1 . 1 113 113 MET CB C 13 34.038 0.001 . 1 . . 140 . . 113 MET CB . 50145 1 357 . 1 . 1 113 113 MET N N 15 119.328 0.011 . 1 . . 138 . . 113 MET N . 50145 1 358 . 1 . 1 114 114 ALA H H 1 8.414 0.003 . 1 . . 27 . . 114 ALA H . 50145 1 359 . 1 . 1 114 114 ALA CA C 13 55.920 0.002 . 1 . . 32 . . 114 ALA CA . 50145 1 360 . 1 . 1 114 114 ALA CB C 13 19.503 0.009 . 1 . . 31 . . 114 ALA CB . 50145 1 361 . 1 . 1 114 114 ALA N N 15 121.921 0.023 . 1 . . 28 . . 114 ALA N . 50145 1 362 . 1 . 1 115 115 GLU H H 1 8.964 0.002 . 1 . . 133 . . 115 GLU H . 50145 1 363 . 1 . 1 115 115 GLU CA C 13 59.416 0.013 . 1 . . 135 . . 115 GLU CA . 50145 1 364 . 1 . 1 115 115 GLU CB C 13 30.114 0.033 . 1 . . 136 . . 115 GLU CB . 50145 1 365 . 1 . 1 115 115 GLU N N 15 116.647 0.012 . 1 . . 134 . . 115 GLU N . 50145 1 366 . 1 . 1 116 116 ALA H H 1 7.657 0.001 . 1 . . 21 . . 116 ALA H . 50145 1 367 . 1 . 1 116 116 ALA CA C 13 54.997 0.036 . 1 . . 24 . . 116 ALA CA . 50145 1 368 . 1 . 1 116 116 ALA CB C 13 18.341 0.008 . 1 . . 23 . . 116 ALA CB . 50145 1 369 . 1 . 1 116 116 ALA N N 15 121.474 0.005 . 1 . . 22 . . 116 ALA N . 50145 1 370 . 1 . 1 117 117 LEU H H 1 8.046 0.001 . 1 . . 87 . . 117 LEU H . 50145 1 371 . 1 . 1 117 117 LEU CA C 13 57.635 0.023 . 1 . . 89 . . 117 LEU CA . 50145 1 372 . 1 . 1 117 117 LEU CB C 13 42.500 0.011 . 1 . . 90 . . 117 LEU CB . 50145 1 373 . 1 . 1 117 117 LEU N N 15 120.387 0.01 . 1 . . 88 . . 117 LEU N . 50145 1 374 . 1 . 1 118 118 GLU H H 1 9.046 0.002 . 1 . . 91 . . 118 GLU H . 50145 1 375 . 1 . 1 118 118 GLU CA C 13 59.282 0.011 . 1 . . 93 . . 118 GLU CA . 50145 1 376 . 1 . 1 118 118 GLU CB C 13 28.602 0.017 . 1 . . 94 . . 118 GLU CB . 50145 1 377 . 1 . 1 118 118 GLU N N 15 122.269 0.016 . 1 . . 92 . . 118 GLU N . 50145 1 378 . 1 . 1 119 119 LYS H H 1 7.818 0.001 . 1 . . 95 . . 119 LYS H . 50145 1 379 . 1 . 1 119 119 LYS CA C 13 60.054 0.007 . 1 . . 97 . . 119 LYS CA . 50145 1 380 . 1 . 1 119 119 LYS CB C 13 32.454 0.008 . 1 . . 98 . . 119 LYS CB . 50145 1 381 . 1 . 1 119 119 LYS N N 15 118.297 0.022 . 1 . . 96 . . 119 LYS N . 50145 1 382 . 1 . 1 120 120 LEU H H 1 7.192 0.002 . 1 . . 99 . . 120 LEU H . 50145 1 383 . 1 . 1 120 120 LEU CA C 13 57.591 0.002 . 1 . . 101 . . 120 LEU CA . 50145 1 384 . 1 . 1 120 120 LEU CB C 13 42.231 0.01 . 1 . . 102 . . 120 LEU CB . 50145 1 385 . 1 . 1 120 120 LEU N N 15 120.642 0.011 . 1 . . 100 . . 120 LEU N . 50145 1 386 . 1 . 1 121 121 PHE H H 1 8.822 0.001 . 1 . . 103 . . 121 PHE H . 50145 1 387 . 1 . 1 121 121 PHE CA C 13 61.692 0.007 . 1 . . 105 . . 121 PHE CA . 50145 1 388 . 1 . 1 121 121 PHE CB C 13 39.132 0.007 . 1 . . 106 . . 121 PHE CB . 50145 1 389 . 1 . 1 121 121 PHE N N 15 120.899 0.017 . 1 . . 104 . . 121 PHE N . 50145 1 390 . 1 . 1 122 122 LEU H H 1 8.733 0.003 . 1 . . 107 . . 122 LEU H . 50145 1 391 . 1 . 1 122 122 LEU CA C 13 57.528 0.041 . 1 . . 109 . . 122 LEU CA . 50145 1 392 . 1 . 1 122 122 LEU CB C 13 41.466 0.021 . 1 . . 110 . . 122 LEU CB . 50145 1 393 . 1 . 1 122 122 LEU N N 15 118.241 0.012 . 1 . . 108 . . 122 LEU N . 50145 1 394 . 1 . 1 123 123 GLN H H 1 7.643 0.001 . 1 . . 111 . . 123 GLN H . 50145 1 395 . 1 . 1 123 123 GLN CA C 13 58.965 0.019 . 1 . . 113 . . 123 GLN CA . 50145 1 396 . 1 . 1 123 123 GLN CB C 13 28.371 0.019 . 1 . . 114 . . 123 GLN CB . 50145 1 397 . 1 . 1 123 123 GLN N N 15 118.296 0.021 . 1 . . 112 . . 123 GLN N . 50145 1 398 . 1 . 1 124 124 LYS H H 1 8.093 0.001 . 1 . . 8 . . 124 LYS H . 50145 1 399 . 1 . 1 124 124 LYS CA C 13 56.761 0.016 . 1 . . 115 . . 124 LYS CA . 50145 1 400 . 1 . 1 124 124 LYS CB C 13 32.145 0.032 . 1 . . 116 . . 124 LYS CB . 50145 1 401 . 1 . 1 124 124 LYS N N 15 115.510 0.031 . 1 . . 9 . . 124 LYS N . 50145 1 402 . 1 . 1 125 125 ILE H H 1 8.554 0.002 . 1 . . 117 . . 125 ILE H . 50145 1 403 . 1 . 1 125 125 ILE CA C 13 63.002 0.034 . 1 . . 119 . . 125 ILE CA . 50145 1 404 . 1 . 1 125 125 ILE CB C 13 36.596 0.019 . 1 . . 120 . . 125 ILE CB . 50145 1 405 . 1 . 1 125 125 ILE N N 15 118.245 0.018 . 1 . . 118 . . 125 ILE N . 50145 1 406 . 1 . 1 126 126 ASN H H 1 7.490 0.001 . 1 . . 121 . . 126 ASN H . 50145 1 407 . 1 . 1 126 126 ASN CA C 13 55.417 0.016 . 1 . . 123 . . 126 ASN CA . 50145 1 408 . 1 . 1 126 126 ASN CB C 13 38.674 0.002 . 1 . . 124 . . 126 ASN CB . 50145 1 409 . 1 . 1 126 126 ASN N N 15 120.954 0.027 . 1 . . 122 . . 126 ASN N . 50145 1 410 . 1 . 1 127 127 GLU H H 1 7.016 0.001 . 1 . . 125 . . 127 GLU H . 50145 1 411 . 1 . 1 127 127 GLU CA C 13 54.845 0.001 . 1 . . 127 . . 127 GLU CA . 50145 1 412 . 1 . 1 127 127 GLU CB C 13 29.674 0.003 . 1 . . 128 . . 127 GLU CB . 50145 1 413 . 1 . 1 127 127 GLU N N 15 115.990 0.009 . 1 . . 126 . . 127 GLU N . 50145 1 414 . 1 . 1 128 128 LEU H H 1 6.928 0.001 . 1 . . 129 . . 128 LEU H . 50145 1 415 . 1 . 1 128 128 LEU CA C 13 53.519 . . 1 . . 131 . . 128 LEU CA . 50145 1 416 . 1 . 1 128 128 LEU CB C 13 43.076 . . 1 . . 132 . . 128 LEU CB . 50145 1 417 . 1 . 1 128 128 LEU N N 15 121.072 0.004 . 1 . . 130 . . 128 LEU N . 50145 1 418 . 1 . 1 129 129 PRO CA C 13 62.528 . . 1 . . 287 . . 129 PRO CA . 50145 1 419 . 1 . 1 129 129 PRO CB C 13 32.204 . . 1 . . 288 . . 129 PRO CB . 50145 1 420 . 1 . 1 130 130 THR H H 1 8.155 0.001 . 1 . . 275 . . 130 THR H . 50145 1 421 . 1 . 1 130 130 THR CA C 13 62.143 0.083 . 1 . . 277 . . 130 THR CA . 50145 1 422 . 1 . 1 130 130 THR CB C 13 69.703 0.028 . 1 . . 278 . . 130 THR CB . 50145 1 423 . 1 . 1 130 130 THR N N 15 113.629 0.013 . 1 . . 276 . . 130 THR N . 50145 1 424 . 1 . 1 131 131 GLU H H 1 8.428 0.001 . 1 . . 279 . . 131 GLU H . 50145 1 425 . 1 . 1 131 131 GLU CA C 13 57.042 0.004 . 1 . . 281 . . 131 GLU CA . 50145 1 426 . 1 . 1 131 131 GLU CB C 13 30.513 0.002 . 1 . . 282 . . 131 GLU CB . 50145 1 427 . 1 . 1 131 131 GLU N N 15 123.753 0.019 . 1 . . 280 . . 131 GLU N . 50145 1 428 . 1 . 1 132 132 GLU H H 1 8.260 0.001 . 1 . . 283 . . 132 GLU H . 50145 1 429 . 1 . 1 132 132 GLU CA C 13 58.127 . . 1 . . 285 . . 132 GLU CA . 50145 1 430 . 1 . 1 132 132 GLU CB C 13 31.607 . . 1 . . 286 . . 132 GLU CB . 50145 1 431 . 1 . 1 132 132 GLU N N 15 127.900 0.023 . 1 . . 284 . . 132 GLU N . 50145 1 stop_ save_