data_50148 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50148 _Entry.Title ; 1H, 15N, and 13C backbone chemical shift assignments for the first bromodomain of BRD3 (BRD3-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 . . . . 50148 2 Joel Mackay . P. . . 50148 3 Paul Solomon . . . . 50148 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50148 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 244 50148 '15N chemical shifts' 112 50148 '1H chemical shifts' 112 50148 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 . 50148 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)' 50148 BMRB 50145 '1H, 15N, and 13C backbone chemical shift assignments for the first bromodomain of BRD4 (BRD4-BD1)' 50148 BMRB 50146 '1H, 15N, and 13C backbone chemical shift assignments for the second bromodomain of BRD4 (BRD4-BD2)' 50148 BMRB 50147 '1H, 15N, and 13C backbone chemical shift assignments for the second bromodomain of BRD3 (BRD3-BD2)' 50148 BMRB 50149 '1H, 15N, and 13C backbone chemical shift assignments for the second bromodomain of BRD2 (BRD2-BD2)' 50148 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50148 _Citation.ID 1 _Citation.Name '1H, 15N, and 13C backbone chemical shift assignments for the first bromodomain of BRD3 (BRD3-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. . . . 50148 1 2 Paul Solomon P. D. . . 50148 1 3 James Walshe J. L. . . 50148 1 4 Daniel Ford D. J. . . 50148 1 5 Lorna Wilkinson-White L. . . . 50148 1 6 Richard Payne R. J. . . 50148 1 7 Jason Low . . . . 50148 1 8 Joel Mackay J. P. . . 50148 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50148 _Assembly.ID 1 _Assembly.Name 'The first bromodomain of BRD3' _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 BRD3' 1 $entity_1 . . yes native no no . . . 50148 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50148 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'The first bromodomain of BRD3' _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 ; QPLGSEVSNPSKPGRKTNQL QYMQNVVVKTLWKHQFAWPF YQPVDAIKLNLPDYHKIIKN PMDMGTIKKRLENNYYWSAS ECMQDFNTMFTNCYIYNKPT DDIVLMAQALEKIFLQKVAQ MPQEEVEL ; _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 128 _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 . GLN . 50148 1 2 . PRO . 50148 1 3 . LEU . 50148 1 4 . GLY . 50148 1 5 . SER . 50148 1 6 . GLU . 50148 1 7 . VAL . 50148 1 8 . SER . 50148 1 9 . ASN . 50148 1 10 . PRO . 50148 1 11 . SER . 50148 1 12 . LYS . 50148 1 13 . PRO . 50148 1 14 . GLY . 50148 1 15 . ARG . 50148 1 16 . LYS . 50148 1 17 . THR . 50148 1 18 . ASN . 50148 1 19 . GLN . 50148 1 20 . LEU . 50148 1 21 . GLN . 50148 1 22 . TYR . 50148 1 23 . MET . 50148 1 24 . GLN . 50148 1 25 . ASN . 50148 1 26 . VAL . 50148 1 27 . VAL . 50148 1 28 . VAL . 50148 1 29 . LYS . 50148 1 30 . THR . 50148 1 31 . LEU . 50148 1 32 . TRP . 50148 1 33 . LYS . 50148 1 34 . HIS . 50148 1 35 . GLN . 50148 1 36 . PHE . 50148 1 37 . ALA . 50148 1 38 . TRP . 50148 1 39 . PRO . 50148 1 40 . PHE . 50148 1 41 . TYR . 50148 1 42 . GLN . 50148 1 43 . PRO . 50148 1 44 . VAL . 50148 1 45 . ASP . 50148 1 46 . ALA . 50148 1 47 . ILE . 50148 1 48 . LYS . 50148 1 49 . LEU . 50148 1 50 . ASN . 50148 1 51 . LEU . 50148 1 52 . PRO . 50148 1 53 . ASP . 50148 1 54 . TYR . 50148 1 55 . HIS . 50148 1 56 . LYS . 50148 1 57 . ILE . 50148 1 58 . ILE . 50148 1 59 . LYS . 50148 1 60 . ASN . 50148 1 61 . PRO . 50148 1 62 . MET . 50148 1 63 . ASP . 50148 1 64 . MET . 50148 1 65 . GLY . 50148 1 66 . THR . 50148 1 67 . ILE . 50148 1 68 . LYS . 50148 1 69 . LYS . 50148 1 70 . ARG . 50148 1 71 . LEU . 50148 1 72 . GLU . 50148 1 73 . ASN . 50148 1 74 . ASN . 50148 1 75 . TYR . 50148 1 76 . TYR . 50148 1 77 . TRP . 50148 1 78 . SER . 50148 1 79 . ALA . 50148 1 80 . SER . 50148 1 81 . GLU . 50148 1 82 . CYS . 50148 1 83 . MET . 50148 1 84 . GLN . 50148 1 85 . ASP . 50148 1 86 . PHE . 50148 1 87 . ASN . 50148 1 88 . THR . 50148 1 89 . MET . 50148 1 90 . PHE . 50148 1 91 . THR . 50148 1 92 . ASN . 50148 1 93 . CYS . 50148 1 94 . TYR . 50148 1 95 . ILE . 50148 1 96 . TYR . 50148 1 97 . ASN . 50148 1 98 . LYS . 50148 1 99 . PRO . 50148 1 100 . THR . 50148 1 101 . ASP . 50148 1 102 . ASP . 50148 1 103 . ILE . 50148 1 104 . VAL . 50148 1 105 . LEU . 50148 1 106 . MET . 50148 1 107 . ALA . 50148 1 108 . GLN . 50148 1 109 . ALA . 50148 1 110 . LEU . 50148 1 111 . GLU . 50148 1 112 . LYS . 50148 1 113 . ILE . 50148 1 114 . PHE . 50148 1 115 . LEU . 50148 1 116 . GLN . 50148 1 117 . LYS . 50148 1 118 . VAL . 50148 1 119 . ALA . 50148 1 120 . GLN . 50148 1 121 . MET . 50148 1 122 . PRO . 50148 1 123 . GLN . 50148 1 124 . GLU . 50148 1 125 . GLU . 50148 1 126 . VAL . 50148 1 127 . GLU . 50148 1 128 . LEU . 50148 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 . GLN 1 1 50148 1 . PRO 2 2 50148 1 . LEU 3 3 50148 1 . GLY 4 4 50148 1 . SER 5 5 50148 1 . GLU 6 6 50148 1 . VAL 7 7 50148 1 . SER 8 8 50148 1 . ASN 9 9 50148 1 . PRO 10 10 50148 1 . SER 11 11 50148 1 . LYS 12 12 50148 1 . PRO 13 13 50148 1 . GLY 14 14 50148 1 . ARG 15 15 50148 1 . LYS 16 16 50148 1 . THR 17 17 50148 1 . ASN 18 18 50148 1 . GLN 19 19 50148 1 . LEU 20 20 50148 1 . GLN 21 21 50148 1 . TYR 22 22 50148 1 . MET 23 23 50148 1 . GLN 24 24 50148 1 . ASN 25 25 50148 1 . VAL 26 26 50148 1 . VAL 27 27 50148 1 . VAL 28 28 50148 1 . LYS 29 29 50148 1 . THR 30 30 50148 1 . LEU 31 31 50148 1 . TRP 32 32 50148 1 . LYS 33 33 50148 1 . HIS 34 34 50148 1 . GLN 35 35 50148 1 . PHE 36 36 50148 1 . ALA 37 37 50148 1 . TRP 38 38 50148 1 . PRO 39 39 50148 1 . PHE 40 40 50148 1 . TYR 41 41 50148 1 . GLN 42 42 50148 1 . PRO 43 43 50148 1 . VAL 44 44 50148 1 . ASP 45 45 50148 1 . ALA 46 46 50148 1 . ILE 47 47 50148 1 . LYS 48 48 50148 1 . LEU 49 49 50148 1 . ASN 50 50 50148 1 . LEU 51 51 50148 1 . PRO 52 52 50148 1 . ASP 53 53 50148 1 . TYR 54 54 50148 1 . HIS 55 55 50148 1 . LYS 56 56 50148 1 . ILE 57 57 50148 1 . ILE 58 58 50148 1 . LYS 59 59 50148 1 . ASN 60 60 50148 1 . PRO 61 61 50148 1 . MET 62 62 50148 1 . ASP 63 63 50148 1 . MET 64 64 50148 1 . GLY 65 65 50148 1 . THR 66 66 50148 1 . ILE 67 67 50148 1 . LYS 68 68 50148 1 . LYS 69 69 50148 1 . ARG 70 70 50148 1 . LEU 71 71 50148 1 . GLU 72 72 50148 1 . ASN 73 73 50148 1 . ASN 74 74 50148 1 . TYR 75 75 50148 1 . TYR 76 76 50148 1 . TRP 77 77 50148 1 . SER 78 78 50148 1 . ALA 79 79 50148 1 . SER 80 80 50148 1 . GLU 81 81 50148 1 . CYS 82 82 50148 1 . MET 83 83 50148 1 . GLN 84 84 50148 1 . ASP 85 85 50148 1 . PHE 86 86 50148 1 . ASN 87 87 50148 1 . THR 88 88 50148 1 . MET 89 89 50148 1 . PHE 90 90 50148 1 . THR 91 91 50148 1 . ASN 92 92 50148 1 . CYS 93 93 50148 1 . TYR 94 94 50148 1 . ILE 95 95 50148 1 . TYR 96 96 50148 1 . ASN 97 97 50148 1 . LYS 98 98 50148 1 . PRO 99 99 50148 1 . THR 100 100 50148 1 . ASP 101 101 50148 1 . ASP 102 102 50148 1 . ILE 103 103 50148 1 . VAL 104 104 50148 1 . LEU 105 105 50148 1 . MET 106 106 50148 1 . ALA 107 107 50148 1 . GLN 108 108 50148 1 . ALA 109 109 50148 1 . LEU 110 110 50148 1 . GLU 111 111 50148 1 . LYS 112 112 50148 1 . ILE 113 113 50148 1 . PHE 114 114 50148 1 . LEU 115 115 50148 1 . GLN 116 116 50148 1 . LYS 117 117 50148 1 . VAL 118 118 50148 1 . ALA 119 119 50148 1 . GLN 120 120 50148 1 . MET 121 121 50148 1 . PRO 122 122 50148 1 . GLN 123 123 50148 1 . GLU 124 124 50148 1 . GLU 125 125 50148 1 . VAL 126 126 50148 1 . GLU 127 127 50148 1 . LEU 128 128 50148 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 50148 _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 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 50148 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 50148 _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 . . . 50148 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50148 _Sample.ID 1 _Sample.Name '15N/13C-labelled BRD3-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 . . . . 50148 1 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 50148 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50148 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 50148 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 50148 _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 50148 1 pH 7.2 . pH 50148 1 pressure 1 . atm 50148 1 temperature 298 . K 50148 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50148 _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 . . 50148 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' CCPN 50148 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50148 _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' . . 50148 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection TOPSPIN 50148 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 50148 _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 50148 _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 . . . . . . . . . . . . . . . . . 50148 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50148 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50148 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50148 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 50148 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name BRD3-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 . . . . . 50148 1 H 1 DSS protons . . . . ppm 0 internal direct 10 . . . . . 50148 1 N 15 DSS protons . . . . ppm 0 internal indirect 2.5 . . . . . 50148 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 50148 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name BRD3-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' . . . 50148 1 2 '3D HNCO' . . . 50148 1 3 '3D HNCACB' . . . 50148 1 4 '3D CBCA(CO)NH' . . . 50148 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 PRO CA C 13 62.100 . . 1 . . 271 . . 2 PRO CA . 50148 1 2 . 1 . 1 2 2 PRO CB C 13 31.170 . . 1 . . 272 . . 2 PRO CB . 50148 1 3 . 1 . 1 3 3 LEU H H 1 8.527 0.001 . 1 . . 105 . . 3 LEU H . 50148 1 4 . 1 . 1 3 3 LEU C C 13 177.059 . . 1 . . 266 . . 3 LEU C . 50148 1 5 . 1 . 1 3 3 LEU CA C 13 54.455 0.036 . 1 . . 241 . . 3 LEU CA . 50148 1 6 . 1 . 1 3 3 LEU CB C 13 41.268 0.01 . 1 . . 240 . . 3 LEU CB . 50148 1 7 . 1 . 1 3 3 LEU N N 15 122.375 0.055 . 1 . . 106 . . 3 LEU N . 50148 1 8 . 1 . 1 4 4 GLY H H 1 8.434 0.003 . 1 . . 9 . . 4 GLY H . 50148 1 9 . 1 . 1 4 4 GLY C C 13 177.936 . . 1 . . 273 . . 4 GLY C . 50148 1 10 . 1 . 1 4 4 GLY CA C 13 44.252 0.03 . 1 . . 265 . . 4 GLY CA . 50148 1 11 . 1 . 1 4 4 GLY N N 15 110.004 0.026 . 1 . . 10 . . 4 GLY N . 50148 1 12 . 1 . 1 5 5 SER H H 1 8.167 0.003 . 1 . . 267 . . 5 SER H . 50148 1 13 . 1 . 1 5 5 SER C C 13 174.133 . . 1 . . 274 . . 5 SER C . 50148 1 14 . 1 . 1 5 5 SER CA C 13 57.612 . . 1 . . 270 . . 5 SER CA . 50148 1 15 . 1 . 1 5 5 SER CB C 13 63.061 0.001 . 1 . . 269 . . 5 SER CB . 50148 1 16 . 1 . 1 5 5 SER N N 15 115.629 0.029 . 1 . . 268 . . 5 SER N . 50148 1 17 . 1 . 1 6 6 GLU H H 1 8.656 0.004 . 1 . . 101 . . 6 GLU H . 50148 1 18 . 1 . 1 6 6 GLU CA C 13 55.782 0.018 . 1 . . 485 . . 6 GLU CA . 50148 1 19 . 1 . 1 6 6 GLU CB C 13 28.940 0.043 . 1 . . 484 . . 6 GLU CB . 50148 1 20 . 1 . 1 6 6 GLU N N 15 122.706 0.03 . 1 . . 102 . . 6 GLU N . 50148 1 21 . 1 . 1 7 7 VAL H H 1 8.258 0.001 . 1 . . 169 . . 7 VAL H . 50148 1 22 . 1 . 1 7 7 VAL CA C 13 60.660 0.017 . 1 . . 494 . . 7 VAL CA . 50148 1 23 . 1 . 1 7 7 VAL CB C 13 31.469 0.057 . 1 . . 493 . . 7 VAL CB . 50148 1 24 . 1 . 1 7 7 VAL N N 15 117.545 0.005 . 1 . . 170 . . 7 VAL N . 50148 1 25 . 1 . 1 8 8 SER H H 1 7.975 0.005 . 1 . . 495 . . 8 SER H . 50148 1 26 . 1 . 1 8 8 SER CA C 13 56.847 0.022 . 1 . . 497 . . 8 SER CA . 50148 1 27 . 1 . 1 8 8 SER CB C 13 63.456 0.06 . 1 . . 498 . . 8 SER CB . 50148 1 28 . 1 . 1 8 8 SER N N 15 116.997 0.033 . 1 . . 496 . . 8 SER N . 50148 1 29 . 1 . 1 9 9 ASN H H 1 8.795 0.005 . 1 . . 499 . . 9 ASN H . 50148 1 30 . 1 . 1 9 9 ASN N N 15 121.366 0.009 . 1 . . 500 . . 9 ASN N . 50148 1 31 . 1 . 1 10 10 PRO CA C 13 62.666 . . 1 . . 391 . . 10 PRO CA . 50148 1 32 . 1 . 1 10 10 PRO CB C 13 31.133 . . 1 . . 390 . . 10 PRO CB . 50148 1 33 . 1 . 1 11 11 SER H H 1 8.286 0.002 . 1 . . 13 . . 11 SER H . 50148 1 34 . 1 . 1 11 11 SER CA C 13 57.830 . . 1 . . 257 . . 11 SER CA . 50148 1 35 . 1 . 1 11 11 SER CB C 13 62.826 . . 1 . . 258 . . 11 SER CB . 50148 1 36 . 1 . 1 11 11 SER N N 15 114.676 0.021 . 1 . . 14 . . 11 SER N . 50148 1 37 . 1 . 1 12 12 LYS H H 1 7.870 0.002 . 1 . . 253 . . 12 LYS H . 50148 1 38 . 1 . 1 12 12 LYS C C 13 173.659 . . 1 . . 277 . . 12 LYS C . 50148 1 39 . 1 . 1 12 12 LYS CA C 13 52.685 . . 1 . . 275 . . 12 LYS CA . 50148 1 40 . 1 . 1 12 12 LYS CB C 13 32.482 . . 1 . . 276 . . 12 LYS CB . 50148 1 41 . 1 . 1 12 12 LYS N N 15 124.389 0.014 . 1 . . 254 . . 12 LYS N . 50148 1 42 . 1 . 1 13 13 PRO CA C 13 62.574 0.037 . 1 . . 316 . . 13 PRO CA . 50148 1 43 . 1 . 1 13 13 PRO CB C 13 31.411 0.005 . 1 . . 317 . . 13 PRO CB . 50148 1 44 . 1 . 1 14 14 GLY H H 1 7.999 0.001 . 1 . . 227 . . 14 GLY H . 50148 1 45 . 1 . 1 14 14 GLY C C 13 176.156 . . 1 . . 315 . . 14 GLY C . 50148 1 46 . 1 . 1 14 14 GLY CA C 13 43.179 0.015 . 1 . . 314 . . 14 GLY CA . 50148 1 47 . 1 . 1 14 14 GLY N N 15 108.949 0.029 . 1 . . 228 . . 14 GLY N . 50148 1 48 . 1 . 1 15 15 ARG H H 1 8.431 0.001 . 1 . . 175 . . 15 ARG H . 50148 1 49 . 1 . 1 15 15 ARG C C 13 173.336 . . 1 . . 320 . . 15 ARG C . 50148 1 50 . 1 . 1 15 15 ARG CA C 13 54.082 0.036 . 1 . . 318 . . 15 ARG CA . 50148 1 51 . 1 . 1 15 15 ARG CB C 13 32.701 0.004 . 1 . . 319 . . 15 ARG CB . 50148 1 52 . 1 . 1 15 15 ARG N N 15 116.936 0.019 . 1 . . 176 . . 15 ARG N . 50148 1 53 . 1 . 1 16 16 LYS H H 1 8.349 0.001 . 1 . . 173 . . 16 LYS H . 50148 1 54 . 1 . 1 16 16 LYS CA C 13 54.917 0.013 . 1 . . 335 . . 16 LYS CA . 50148 1 55 . 1 . 1 16 16 LYS CB C 13 32.801 0.033 . 1 . . 336 . . 16 LYS CB . 50148 1 56 . 1 . 1 16 16 LYS N N 15 117.468 0.025 . 1 . . 174 . . 16 LYS N . 50148 1 57 . 1 . 1 17 17 THR H H 1 7.051 0.001 . 1 . . 337 . . 17 THR H . 50148 1 58 . 1 . 1 17 17 THR CA C 13 57.088 0.043 . 1 . . 339 . . 17 THR CA . 50148 1 59 . 1 . 1 17 17 THR CB C 13 72.460 0.006 . 1 . . 340 . . 17 THR CB . 50148 1 60 . 1 . 1 17 17 THR N N 15 110.567 0.011 . 1 . . 338 . . 17 THR N . 50148 1 61 . 1 . 1 18 18 ASN H H 1 9.502 0.001 . 1 . . 59 . . 18 ASN H . 50148 1 62 . 1 . 1 18 18 ASN CA C 13 55.726 0.035 . 1 . . 342 . . 18 ASN CA . 50148 1 63 . 1 . 1 18 18 ASN CB C 13 34.663 0.031 . 1 . . 341 . . 18 ASN CB . 50148 1 64 . 1 . 1 18 18 ASN N N 15 121.976 0.02 . 1 . . 60 . . 18 ASN N . 50148 1 65 . 1 . 1 19 19 GLN H H 1 7.994 0.001 . 1 . . 35 . . 19 GLN H . 50148 1 66 . 1 . 1 19 19 GLN CA C 13 58.457 0.04 . 1 . . 343 . . 19 GLN CA . 50148 1 67 . 1 . 1 19 19 GLN CB C 13 29.045 0.058 . 1 . . 344 . . 19 GLN CB . 50148 1 68 . 1 . 1 19 19 GLN N N 15 123.319 0.024 . 1 . . 36 . . 19 GLN N . 50148 1 69 . 1 . 1 20 20 LEU H H 1 8.395 0.002 . 1 . . 103 . . 20 LEU H . 50148 1 70 . 1 . 1 20 20 LEU CA C 13 58.016 0.097 . 1 . . 346 . . 20 LEU CA . 50148 1 71 . 1 . 1 20 20 LEU CB C 13 40.908 0.011 . 1 . . 345 . . 20 LEU CB . 50148 1 72 . 1 . 1 20 20 LEU N N 15 123.056 0.026 . 1 . . 104 . . 20 LEU N . 50148 1 73 . 1 . 1 21 21 GLN H H 1 8.734 0.002 . 1 . . 113 . . 21 GLN H . 50148 1 74 . 1 . 1 21 21 GLN CA C 13 58.458 0.039 . 1 . . 347 . . 21 GLN CA . 50148 1 75 . 1 . 1 21 21 GLN CB C 13 28.237 0.086 . 1 . . 348 . . 21 GLN CB . 50148 1 76 . 1 . 1 21 21 GLN N N 15 120.771 0.023 . 1 . . 114 . . 21 GLN N . 50148 1 77 . 1 . 1 22 22 TYR H H 1 7.833 0.002 . 1 . . 97 . . 22 TYR H . 50148 1 78 . 1 . 1 22 22 TYR CA C 13 60.900 0.024 . 1 . . 350 . . 22 TYR CA . 50148 1 79 . 1 . 1 22 22 TYR CB C 13 37.405 0.028 . 1 . . 349 . . 22 TYR CB . 50148 1 80 . 1 . 1 22 22 TYR N N 15 121.652 0.017 . 1 . . 98 . . 22 TYR N . 50148 1 81 . 1 . 1 23 23 MET H H 1 8.885 0.001 . 1 . . 129 . . 23 MET H . 50148 1 82 . 1 . 1 23 23 MET CA C 13 56.525 0.015 . 1 . . 351 . . 23 MET CA . 50148 1 83 . 1 . 1 23 23 MET CB C 13 29.999 0.006 . 1 . . 352 . . 23 MET CB . 50148 1 84 . 1 . 1 23 23 MET N N 15 120.225 0.028 . 1 . . 130 . . 23 MET N . 50148 1 85 . 1 . 1 24 24 GLN H H 1 8.327 0.001 . 1 . . 167 . . 24 GLN H . 50148 1 86 . 1 . 1 24 24 GLN CA C 13 58.792 0.014 . 1 . . 353 . . 24 GLN CA . 50148 1 87 . 1 . 1 24 24 GLN CB C 13 28.847 0.0 . 1 . . 354 . . 24 GLN CB . 50148 1 88 . 1 . 1 24 24 GLN N N 15 118.374 0.022 . 1 . . 168 . . 24 GLN N . 50148 1 89 . 1 . 1 25 25 ASN H H 1 8.953 0.001 . 1 . . 188 . . 25 ASN H . 50148 1 90 . 1 . 1 25 25 ASN CA C 13 54.020 0.008 . 1 . . 355 . . 25 ASN CA . 50148 1 91 . 1 . 1 25 25 ASN CB C 13 37.653 0.029 . 1 . . 356 . . 25 ASN CB . 50148 1 92 . 1 . 1 25 25 ASN N N 15 114.940 0.017 . 1 . . 189 . . 25 ASN N . 50148 1 93 . 1 . 1 26 26 VAL H H 1 8.227 0.001 . 1 . . 171 . . 26 VAL H . 50148 1 94 . 1 . 1 26 26 VAL CA C 13 63.634 0.025 . 1 . . 357 . . 26 VAL CA . 50148 1 95 . 1 . 1 26 26 VAL CB C 13 31.131 0.015 . 1 . . 358 . . 26 VAL CB . 50148 1 96 . 1 . 1 26 26 VAL N N 15 117.105 0.012 . 1 . . 172 . . 26 VAL N . 50148 1 97 . 1 . 1 27 27 VAL H H 1 7.550 0.003 . 1 . . 21 . . 27 VAL H . 50148 1 98 . 1 . 1 27 27 VAL CA C 13 68.252 0.049 . 1 . . 359 . . 27 VAL CA . 50148 1 99 . 1 . 1 27 27 VAL CB C 13 29.769 0.016 . 1 . . 360 . . 27 VAL CB . 50148 1 100 . 1 . 1 27 27 VAL N N 15 120.572 0.016 . 1 . . 22 . . 27 VAL N . 50148 1 101 . 1 . 1 28 28 VAL H H 1 9.431 0.002 . 1 . . 61 . . 28 VAL H . 50148 1 102 . 1 . 1 28 28 VAL CA C 13 66.931 0.043 . 1 . . 361 . . 28 VAL CA . 50148 1 103 . 1 . 1 28 28 VAL CB C 13 29.914 0.059 . 1 . . 362 . . 28 VAL CB . 50148 1 104 . 1 . 1 28 28 VAL N N 15 118.654 0.032 . 1 . . 62 . . 28 VAL N . 50148 1 105 . 1 . 1 29 29 LYS H H 1 6.280 0.002 . 1 . . 31 . . 29 LYS H . 50148 1 106 . 1 . 1 29 29 LYS CA C 13 58.903 0.053 . 1 . . 363 . . 29 LYS CA . 50148 1 107 . 1 . 1 29 29 LYS CB C 13 31.954 0.014 . 1 . . 364 . . 29 LYS CB . 50148 1 108 . 1 . 1 29 29 LYS N N 15 115.225 0.033 . 1 . . 32 . . 29 LYS N . 50148 1 109 . 1 . 1 30 30 THR H H 1 7.414 0.001 . 1 . . 225 . . 30 THR H . 50148 1 110 . 1 . 1 30 30 THR CA C 13 65.993 0.078 . 1 . . 365 . . 30 THR CA . 50148 1 111 . 1 . 1 30 30 THR CB C 13 68.012 0.035 . 1 . . 366 . . 30 THR CB . 50148 1 112 . 1 . 1 30 30 THR N N 15 112.102 0.009 . 1 . . 226 . . 30 THR N . 50148 1 113 . 1 . 1 31 31 LEU H H 1 8.400 0.002 . 1 . . 123 . . 31 LEU H . 50148 1 114 . 1 . 1 31 31 LEU CA C 13 57.662 0.002 . 1 . . 238 . . 31 LEU CA . 50148 1 115 . 1 . 1 31 31 LEU CB C 13 41.346 0.075 . 1 . . 239 . . 31 LEU CB . 50148 1 116 . 1 . 1 31 31 LEU N N 15 121.300 0.027 . 1 . . 124 . . 31 LEU N . 50148 1 117 . 1 . 1 32 32 TRP H H 1 9.161 0.002 . 1 . . 53 . . 32 TRP H . 50148 1 118 . 1 . 1 32 32 TRP CA C 13 59.841 0.031 . 1 . . 237 . . 32 TRP CA . 50148 1 119 . 1 . 1 32 32 TRP CB C 13 27.701 0.001 . 1 . . 236 . . 32 TRP CB . 50148 1 120 . 1 . 1 32 32 TRP N N 15 116.775 0.024 . 1 . . 54 . . 32 TRP N . 50148 1 121 . 1 . 1 33 33 LYS H H 1 7.062 0.002 . 1 . . 221 . . 33 LYS H . 50148 1 122 . 1 . 1 33 33 LYS CA C 13 54.896 0.003 . 1 . . 368 . . 33 LYS CA . 50148 1 123 . 1 . 1 33 33 LYS CB C 13 32.058 0.059 . 1 . . 367 . . 33 LYS CB . 50148 1 124 . 1 . 1 33 33 LYS N N 15 110.589 0.015 . 1 . . 222 . . 33 LYS N . 50148 1 125 . 1 . 1 34 34 HIS H H 1 7.839 0.001 . 1 . . 99 . . 34 HIS H . 50148 1 126 . 1 . 1 34 34 HIS CA C 13 58.372 0.002 . 1 . . 370 . . 34 HIS CA . 50148 1 127 . 1 . 1 34 34 HIS CB C 13 31.285 0.05 . 1 . . 369 . . 34 HIS CB . 50148 1 128 . 1 . 1 34 34 HIS N N 15 123.544 0.026 . 1 . . 100 . . 34 HIS N . 50148 1 129 . 1 . 1 35 35 GLN H H 1 8.492 0.002 . 1 . . 71 . . 35 GLN H . 50148 1 130 . 1 . 1 35 35 GLN CA C 13 58.091 . . 1 . . 371 . . 35 GLN CA . 50148 1 131 . 1 . 1 35 35 GLN N N 15 128.140 0.031 . 1 . . 72 . . 35 GLN N . 50148 1 132 . 1 . 1 37 37 ALA H H 1 7.800 0.001 . 1 . . 153 . . 37 ALA H . 50148 1 133 . 1 . 1 37 37 ALA CA C 13 53.259 0.023 . 1 . . 246 . . 37 ALA CA . 50148 1 134 . 1 . 1 37 37 ALA CB C 13 19.886 0.03 . 1 . . 247 . . 37 ALA CB . 50148 1 135 . 1 . 1 37 37 ALA N N 15 116.888 0.02 . 1 . . 154 . . 37 ALA N . 50148 1 136 . 1 . 1 38 38 TRP H H 1 6.939 0.001 . 1 . . 29 . . 38 TRP H . 50148 1 137 . 1 . 1 38 38 TRP CA C 13 57.854 . . 1 . . 248 . . 38 TRP CA . 50148 1 138 . 1 . 1 38 38 TRP CB C 13 26.351 . . 1 . . 462 . . 38 TRP CB . 50148 1 139 . 1 . 1 38 38 TRP N N 15 115.333 0.021 . 1 . . 30 . . 38 TRP N . 50148 1 140 . 1 . 1 39 39 PRO CA C 13 63.609 0.014 . 1 . . 262 . . 39 PRO CA . 50148 1 141 . 1 . 1 39 39 PRO CB C 13 29.479 . . 1 . . 263 . . 39 PRO CB . 50148 1 142 . 1 . 1 40 40 PHE H H 1 7.975 0.002 . 1 . . 7 . . 40 PHE H . 50148 1 143 . 1 . 1 40 40 PHE CA C 13 55.858 0.04 . 1 . . 260 . . 40 PHE CA . 50148 1 144 . 1 . 1 40 40 PHE CB C 13 37.817 0.048 . 1 . . 261 . . 40 PHE CB . 50148 1 145 . 1 . 1 40 40 PHE N N 15 112.055 0.01 . 1 . . 8 . . 40 PHE N . 50148 1 146 . 1 . 1 41 41 TYR H H 1 7.093 0.001 . 1 . . 19 . . 41 TYR H . 50148 1 147 . 1 . 1 41 41 TYR CA C 13 55.833 0.044 . 1 . . 467 . . 41 TYR CA . 50148 1 148 . 1 . 1 41 41 TYR CB C 13 36.731 0.065 . 1 . . 466 . . 41 TYR CB . 50148 1 149 . 1 . 1 41 41 TYR N N 15 117.848 0.014 . 1 . . 20 . . 41 TYR N . 50148 1 150 . 1 . 1 42 42 GLN H H 1 7.438 0.001 . 1 . . 223 . . 42 GLN H . 50148 1 151 . 1 . 1 42 42 GLN CA C 13 51.898 . . 1 . . 468 . . 42 GLN CA . 50148 1 152 . 1 . 1 42 42 GLN CB C 13 28.636 . . 1 . . 469 . . 42 GLN CB . 50148 1 153 . 1 . 1 42 42 GLN N N 15 112.723 0.011 . 1 . . 224 . . 42 GLN N . 50148 1 154 . 1 . 1 46 46 ALA H H 1 8.709 0.004 . 1 . . 448 . . 46 ALA H . 50148 1 155 . 1 . 1 46 46 ALA CA C 13 53.669 0.083 . 1 . . 451 . . 46 ALA CA . 50148 1 156 . 1 . 1 46 46 ALA CB C 13 18.266 0.035 . 1 . . 450 . . 46 ALA CB . 50148 1 157 . 1 . 1 46 46 ALA N N 15 125.318 0.038 . 1 . . 449 . . 46 ALA N . 50148 1 158 . 1 . 1 47 47 ILE H H 1 7.948 0.001 . 1 . . 159 . . 47 ILE H . 50148 1 159 . 1 . 1 47 47 ILE CA C 13 62.257 0.013 . 1 . . 452 . . 47 ILE CA . 50148 1 160 . 1 . 1 47 47 ILE CB C 13 35.796 0.016 . 1 . . 453 . . 47 ILE CB . 50148 1 161 . 1 . 1 47 47 ILE N N 15 118.060 0.015 . 1 . . 160 . . 47 ILE N . 50148 1 162 . 1 . 1 48 48 LYS H H 1 7.879 0.003 . 1 . . 33 . . 48 LYS H . 50148 1 163 . 1 . 1 48 48 LYS CA C 13 58.001 0.043 . 1 . . 455 . . 48 LYS CA . 50148 1 164 . 1 . 1 48 48 LYS CB C 13 31.669 0.021 . 1 . . 454 . . 48 LYS CB . 50148 1 165 . 1 . 1 48 48 LYS N N 15 123.062 0.032 . 1 . . 34 . . 48 LYS N . 50148 1 166 . 1 . 1 49 49 LEU H H 1 7.872 0.003 . 1 . . 200 . . 49 LEU H . 50148 1 167 . 1 . 1 49 49 LEU CA C 13 53.880 0.037 . 1 . . 456 . . 49 LEU CA . 50148 1 168 . 1 . 1 49 49 LEU CB C 13 40.965 0.029 . 1 . . 457 . . 49 LEU CB . 50148 1 169 . 1 . 1 49 49 LEU N N 15 114.434 0.06 . 1 . . 201 . . 49 LEU N . 50148 1 170 . 1 . 1 50 50 ASN H H 1 7.498 0.001 . 1 . . 51 . . 50 ASN H . 50148 1 171 . 1 . 1 50 50 ASN CA C 13 52.966 0.042 . 1 . . 458 . . 50 ASN CA . 50148 1 172 . 1 . 1 50 50 ASN CB C 13 35.751 0.023 . 1 . . 459 . . 50 ASN CB . 50148 1 173 . 1 . 1 50 50 ASN N N 15 116.592 0.014 . 1 . . 52 . . 50 ASN N . 50148 1 174 . 1 . 1 51 51 LEU H H 1 8.317 0.001 . 1 . . 165 . . 51 LEU H . 50148 1 175 . 1 . 1 51 51 LEU CA C 13 50.201 . . 1 . . 460 . . 51 LEU CA . 50148 1 176 . 1 . 1 51 51 LEU CB C 13 40.955 . . 1 . . 461 . . 51 LEU CB . 50148 1 177 . 1 . 1 51 51 LEU N N 15 118.689 0.027 . 1 . . 166 . . 51 LEU N . 50148 1 178 . 1 . 1 54 54 TYR H H 1 7.647 0.003 . 1 . . 77 . . 54 TYR H . 50148 1 179 . 1 . 1 54 54 TYR CA C 13 62.941 0.06 . 1 . . 242 . . 54 TYR CA . 50148 1 180 . 1 . 1 54 54 TYR CB C 13 38.407 0.008 . 1 . . 243 . . 54 TYR CB . 50148 1 181 . 1 . 1 54 54 TYR N N 15 122.821 0.022 . 1 . . 78 . . 54 TYR N . 50148 1 182 . 1 . 1 55 55 HIS H H 1 8.323 0.002 . 1 . . 11 . . 55 HIS H . 50148 1 183 . 1 . 1 55 55 HIS CA C 13 57.014 0.023 . 1 . . 470 . . 55 HIS CA . 50148 1 184 . 1 . 1 55 55 HIS CB C 13 28.197 0.05 . 1 . . 471 . . 55 HIS CB . 50148 1 185 . 1 . 1 55 55 HIS N N 15 112.671 0.028 . 1 . . 12 . . 55 HIS N . 50148 1 186 . 1 . 1 56 56 LYS H H 1 7.260 0.001 . 1 . . 45 . . 56 LYS H . 50148 1 187 . 1 . 1 56 56 LYS CA C 13 56.641 0.062 . 1 . . 438 . . 56 LYS CA . 50148 1 188 . 1 . 1 56 56 LYS CB C 13 31.656 0.011 . 1 . . 439 . . 56 LYS CB . 50148 1 189 . 1 . 1 56 56 LYS N N 15 118.052 0.013 . 1 . . 46 . . 56 LYS N . 50148 1 190 . 1 . 1 57 57 ILE H H 1 7.191 0.002 . 1 . . 149 . . 57 ILE H . 50148 1 191 . 1 . 1 57 57 ILE CA C 13 61.372 0.001 . 1 . . 441 . . 57 ILE CA . 50148 1 192 . 1 . 1 57 57 ILE CB C 13 38.798 0.008 . 1 . . 440 . . 57 ILE CB . 50148 1 193 . 1 . 1 57 57 ILE N N 15 118.910 0.029 . 1 . . 150 . . 57 ILE N . 50148 1 194 . 1 . 1 58 58 ILE H H 1 8.397 0.002 . 1 . . 125 . . 58 ILE H . 50148 1 195 . 1 . 1 58 58 ILE CA C 13 56.266 0.034 . 1 . . 443 . . 58 ILE CA . 50148 1 196 . 1 . 1 58 58 ILE CB C 13 32.867 0.065 . 1 . . 442 . . 58 ILE CB . 50148 1 197 . 1 . 1 58 58 ILE N N 15 121.848 0.023 . 1 . . 126 . . 58 ILE N . 50148 1 198 . 1 . 1 59 59 LYS H H 1 7.801 0.002 . 1 . . 75 . . 59 LYS H . 50148 1 199 . 1 . 1 59 59 LYS CA C 13 55.696 0.058 . 1 . . 444 . . 59 LYS CA . 50148 1 200 . 1 . 1 59 59 LYS CB C 13 31.854 0.006 . 1 . . 445 . . 59 LYS CB . 50148 1 201 . 1 . 1 59 59 LYS N N 15 124.297 0.021 . 1 . . 76 . . 59 LYS N . 50148 1 202 . 1 . 1 60 60 ASN H H 1 8.365 0.001 . 1 . . 208 . . 60 ASN H . 50148 1 203 . 1 . 1 60 60 ASN CA C 13 49.381 . . 1 . . 446 . . 60 ASN CA . 50148 1 204 . 1 . 1 60 60 ASN CB C 13 38.591 . . 1 . . 447 . . 60 ASN CB . 50148 1 205 . 1 . 1 60 60 ASN N N 15 116.485 0.014 . 1 . . 209 . . 60 ASN N . 50148 1 206 . 1 . 1 62 62 MET H H 1 8.046 0.002 . 1 . . 139 . . 62 MET H . 50148 1 207 . 1 . 1 62 62 MET C C 13 174.901 . . 1 . . 290 . . 62 MET C . 50148 1 208 . 1 . 1 62 62 MET CA C 13 53.019 0.017 . 1 . . 288 . . 62 MET CA . 50148 1 209 . 1 . 1 62 62 MET CB C 13 30.837 0.01 . 1 . . 289 . . 62 MET CB . 50148 1 210 . 1 . 1 62 62 MET N N 15 119.044 0.013 . 1 . . 140 . . 62 MET N . 50148 1 211 . 1 . 1 63 63 ASP H H 1 7.399 0.003 . 1 . . 145 . . 63 ASP H . 50148 1 212 . 1 . 1 63 63 ASP C C 13 172.438 . . 1 . . 286 . . 63 ASP C . 50148 1 213 . 1 . 1 63 63 ASP CA C 13 52.052 0.06 . 1 . . 284 . . 63 ASP CA . 50148 1 214 . 1 . 1 63 63 ASP CB C 13 43.300 0.052 . 1 . . 285 . . 63 ASP CB . 50148 1 215 . 1 . 1 63 63 ASP N N 15 119.525 0.036 . 1 . . 146 . . 63 ASP N . 50148 1 216 . 1 . 1 64 64 MET H H 1 8.976 0.001 . 1 . . 115 . . 64 MET H . 50148 1 217 . 1 . 1 64 64 MET C C 13 173.014 . . 1 . . 283 . . 64 MET C . 50148 1 218 . 1 . 1 64 64 MET CA C 13 58.469 0.035 . 1 . . 282 . . 64 MET CA . 50148 1 219 . 1 . 1 64 64 MET CB C 13 34.145 0.009 . 1 . . 281 . . 64 MET CB . 50148 1 220 . 1 . 1 64 64 MET N N 15 121.088 0.022 . 1 . . 116 . . 64 MET N . 50148 1 221 . 1 . 1 65 65 GLY H H 1 8.679 0.002 . 1 . . 190 . . 65 GLY H . 50148 1 222 . 1 . 1 65 65 GLY C C 13 177.335 . . 1 . . 287 . . 65 GLY C . 50148 1 223 . 1 . 1 65 65 GLY CA C 13 46.979 0.037 . 1 . . 259 . . 65 GLY CA . 50148 1 224 . 1 . 1 65 65 GLY N N 15 113.336 0.021 . 1 . . 191 . . 65 GLY N . 50148 1 225 . 1 . 1 66 66 THR H H 1 8.527 0.001 . 1 . . 69 . . 66 THR H . 50148 1 226 . 1 . 1 66 66 THR C C 13 177.763 . . 1 . . 301 . . 66 THR C . 50148 1 227 . 1 . 1 66 66 THR CA C 13 66.720 . . 1 . . 293 . . 66 THR CA . 50148 1 228 . 1 . 1 66 66 THR N N 15 124.188 0.015 . 1 . . 70 . . 66 THR N . 50148 1 229 . 1 . 1 67 67 ILE H H 1 7.221 0.001 . 1 . . 83 . . 67 ILE H . 50148 1 230 . 1 . 1 67 67 ILE C C 13 175.977 . . 1 . . 299 . . 67 ILE C . 50148 1 231 . 1 . 1 67 67 ILE CA C 13 65.010 0.027 . 1 . . 291 . . 67 ILE CA . 50148 1 232 . 1 . 1 67 67 ILE CB C 13 37.920 0.001 . 1 . . 292 . . 67 ILE CB . 50148 1 233 . 1 . 1 67 67 ILE N N 15 122.051 0.028 . 1 . . 84 . . 67 ILE N . 50148 1 234 . 1 . 1 68 68 LYS H H 1 8.563 0.002 . 1 . . 39 . . 68 LYS H . 50148 1 235 . 1 . 1 68 68 LYS C C 13 177.103 . . 1 . . 300 . . 68 LYS C . 50148 1 236 . 1 . 1 68 68 LYS CA C 13 60.052 0.009 . 1 . . 298 . . 68 LYS CA . 50148 1 237 . 1 . 1 68 68 LYS CB C 13 32.233 0.015 . 1 . . 297 . . 68 LYS CB . 50148 1 238 . 1 . 1 68 68 LYS N N 15 119.828 0.032 . 1 . . 40 . . 68 LYS N . 50148 1 239 . 1 . 1 69 69 LYS H H 1 8.036 0.001 . 1 . . 163 . . 69 LYS H . 50148 1 240 . 1 . 1 69 69 LYS C C 13 178.075 . . 1 . . 302 . . 69 LYS C . 50148 1 241 . 1 . 1 69 69 LYS CA C 13 58.185 0.041 . 1 . . 304 . . 69 LYS CA . 50148 1 242 . 1 . 1 69 69 LYS CB C 13 31.222 0.073 . 1 . . 303 . . 69 LYS CB . 50148 1 243 . 1 . 1 69 69 LYS N N 15 118.368 0.013 . 1 . . 164 . . 69 LYS N . 50148 1 244 . 1 . 1 70 70 ARG H H 1 8.451 0.001 . 1 . . 111 . . 70 ARG H . 50148 1 245 . 1 . 1 70 70 ARG C C 13 179.076 . . 1 . . 311 . . 70 ARG C . 50148 1 246 . 1 . 1 70 70 ARG CA C 13 59.323 0.009 . 1 . . 306 . . 70 ARG CA . 50148 1 247 . 1 . 1 70 70 ARG CB C 13 28.919 0.021 . 1 . . 305 . . 70 ARG CB . 50148 1 248 . 1 . 1 70 70 ARG N N 15 120.667 0.019 . 1 . . 112 . . 70 ARG N . 50148 1 249 . 1 . 1 71 71 LEU H H 1 8.504 0.003 . 1 . . 131 . . 71 LEU H . 50148 1 250 . 1 . 1 71 71 LEU C C 13 179.389 . . 1 . . 312 . . 71 LEU C . 50148 1 251 . 1 . 1 71 71 LEU CA C 13 57.373 0.034 . 1 . . 307 . . 71 LEU CA . 50148 1 252 . 1 . 1 71 71 LEU CB C 13 40.915 0.014 . 1 . . 308 . . 71 LEU CB . 50148 1 253 . 1 . 1 71 71 LEU N N 15 120.321 0.046 . 1 . . 132 . . 71 LEU N . 50148 1 254 . 1 . 1 72 72 GLU H H 1 8.332 0.001 . 1 . . 133 . . 72 GLU H . 50148 1 255 . 1 . 1 72 72 GLU C C 13 180.518 . . 1 . . 313 . . 72 GLU C . 50148 1 256 . 1 . 1 72 72 GLU CA C 13 57.933 . . 1 . . 310 . . 72 GLU CA . 50148 1 257 . 1 . 1 72 72 GLU CB C 13 28.590 . . 1 . . 309 . . 72 GLU CB . 50148 1 258 . 1 . 1 72 72 GLU N N 15 119.358 0.034 . 1 . . 134 . . 72 GLU N . 50148 1 259 . 1 . 1 74 74 ASN H H 1 7.892 0.003 . 1 . . 204 . . 74 ASN H . 50148 1 260 . 1 . 1 74 74 ASN CA C 13 53.609 0.045 . 1 . . 512 . . 74 ASN CA . 50148 1 261 . 1 . 1 74 74 ASN CB C 13 35.372 0.048 . 1 . . 511 . . 74 ASN CB . 50148 1 262 . 1 . 1 74 74 ASN N N 15 116.424 0.031 . 1 . . 205 . . 74 ASN N . 50148 1 263 . 1 . 1 75 75 TYR H H 1 8.533 0.004 . 1 . . 194 . . 75 TYR H . 50148 1 264 . 1 . 1 75 75 TYR CA C 13 59.398 0.074 . 1 . . 507 . . 75 TYR CA . 50148 1 265 . 1 . 1 75 75 TYR CB C 13 39.887 0.003 . 1 . . 508 . . 75 TYR CB . 50148 1 266 . 1 . 1 75 75 TYR N N 15 115.842 0.039 . 1 . . 195 . . 75 TYR N . 50148 1 267 . 1 . 1 76 76 TYR H H 1 7.990 0.001 . 1 . . 198 . . 76 TYR H . 50148 1 268 . 1 . 1 76 76 TYR CA C 13 56.403 0.065 . 1 . . 509 . . 76 TYR CA . 50148 1 269 . 1 . 1 76 76 TYR CB C 13 37.984 0.037 . 1 . . 510 . . 76 TYR CB . 50148 1 270 . 1 . 1 76 76 TYR N N 15 114.943 0.035 . 1 . . 199 . . 76 TYR N . 50148 1 271 . 1 . 1 77 77 TRP H H 1 9.789 0.004 . 1 . . 57 . . 77 TRP H . 50148 1 272 . 1 . 1 77 77 TRP CA C 13 57.933 0.027 . 1 . . 251 . . 77 TRP CA . 50148 1 273 . 1 . 1 77 77 TRP CB C 13 29.572 0.064 . 1 . . 477 . . 77 TRP CB . 50148 1 274 . 1 . 1 77 77 TRP N N 15 122.148 0.029 . 1 . . 58 . . 77 TRP N . 50148 1 275 . 1 . 1 78 78 SER H H 1 7.796 0.002 . 1 . . 1 . . 78 SER H . 50148 1 276 . 1 . 1 78 78 SER CA C 13 53.889 0.027 . 1 . . 481 . . 78 SER CA . 50148 1 277 . 1 . 1 78 78 SER CB C 13 64.848 0.045 . 1 . . 252 . . 78 SER CB . 50148 1 278 . 1 . 1 78 78 SER N N 15 108.781 0.008 . 1 . . 2 . . 78 SER N . 50148 1 279 . 1 . 1 80 80 SER H H 1 9.061 0.002 . 1 . . 55 . . 80 SER H . 50148 1 280 . 1 . 1 80 80 SER CA C 13 60.940 0.032 . 1 . . 474 . . 80 SER CA . 50148 1 281 . 1 . 1 80 80 SER N N 15 116.686 0.037 . 1 . . 56 . . 80 SER N . 50148 1 282 . 1 . 1 81 81 GLU H H 1 7.560 0.001 . 1 . . 79 . . 81 GLU H . 50148 1 283 . 1 . 1 81 81 GLU CA C 13 57.610 0.001 . 1 . . 475 . . 81 GLU CA . 50148 1 284 . 1 . 1 81 81 GLU CB C 13 30.941 0.06 . 1 . . 476 . . 81 GLU CB . 50148 1 285 . 1 . 1 81 81 GLU N N 15 122.688 0.015 . 1 . . 80 . . 81 GLU N . 50148 1 286 . 1 . 1 82 82 CYS H H 1 6.485 0.002 . 1 . . 91 . . 82 CYS H . 50148 1 287 . 1 . 1 82 82 CYS CA C 13 60.956 0.034 . 1 . . 464 . . 82 CYS CA . 50148 1 288 . 1 . 1 82 82 CYS CB C 13 25.583 0.006 . 1 . . 463 . . 82 CYS CB . 50148 1 289 . 1 . 1 82 82 CYS N N 15 120.624 0.019 . 1 . . 92 . . 82 CYS N . 50148 1 290 . 1 . 1 83 83 MET H H 1 8.708 0.002 . 1 . . 180 . . 83 MET H . 50148 1 291 . 1 . 1 83 83 MET CA C 13 59.139 0.077 . 1 . . 465 . . 83 MET CA . 50148 1 292 . 1 . 1 83 83 MET N N 15 117.734 0.033 . 1 . . 181 . . 83 MET N . 50148 1 293 . 1 . 1 84 84 GLN H H 1 7.776 0.002 . 1 . . 157 . . 84 GLN H . 50148 1 294 . 1 . 1 84 84 GLN CA C 13 58.145 0.007 . 1 . . 490 . . 84 GLN CA . 50148 1 295 . 1 . 1 84 84 GLN CB C 13 27.078 0.002 . 1 . . 489 . . 84 GLN CB . 50148 1 296 . 1 . 1 84 84 GLN N N 15 118.317 0.01 . 1 . . 158 . . 84 GLN N . 50148 1 297 . 1 . 1 85 85 ASP H H 1 7.687 0.002 . 1 . . 93 . . 85 ASP H . 50148 1 298 . 1 . 1 85 85 ASP CA C 13 57.439 0.007 . 1 . . 491 . . 85 ASP CA . 50148 1 299 . 1 . 1 85 85 ASP CB C 13 38.646 0.029 . 1 . . 492 . . 85 ASP CB . 50148 1 300 . 1 . 1 85 85 ASP N N 15 121.927 0.079 . 1 . . 94 . . 85 ASP N . 50148 1 301 . 1 . 1 86 86 PHE H H 1 8.127 0.002 . 1 . . 135 . . 86 PHE H . 50148 1 302 . 1 . 1 86 86 PHE CA C 13 62.644 0.008 . 1 . . 487 . . 86 PHE CA . 50148 1 303 . 1 . 1 86 86 PHE CB C 13 38.712 0.006 . 1 . . 514 . . 86 PHE CB . 50148 1 304 . 1 . 1 86 86 PHE N N 15 119.939 0.013 . 1 . . 136 . . 86 PHE N . 50148 1 305 . 1 . 1 87 87 ASN H H 1 8.350 0.002 . 1 . . 210 . . 87 ASN H . 50148 1 306 . 1 . 1 87 87 ASN CA C 13 56.376 0.061 . 1 . . 374 . . 87 ASN CA . 50148 1 307 . 1 . 1 87 87 ASN CB C 13 37.701 0.005 . 1 . . 375 . . 87 ASN CB . 50148 1 308 . 1 . 1 87 87 ASN N N 15 116.114 0.02 . 1 . . 211 . . 87 ASN N . 50148 1 309 . 1 . 1 88 88 THR H H 1 8.996 0.001 . 1 . . 117 . . 88 THR H . 50148 1 310 . 1 . 1 88 88 THR CA C 13 65.692 0.054 . 1 . . 372 . . 88 THR CA . 50148 1 311 . 1 . 1 88 88 THR CB C 13 67.887 0.045 . 1 . . 373 . . 88 THR CB . 50148 1 312 . 1 . 1 88 88 THR N N 15 121.268 0.017 . 1 . . 118 . . 88 THR N . 50148 1 313 . 1 . 1 89 89 MET H H 1 7.770 0.002 . 1 . . 107 . . 89 MET H . 50148 1 314 . 1 . 1 89 89 MET CA C 13 59.175 0.076 . 1 . . 376 . . 89 MET CA . 50148 1 315 . 1 . 1 89 89 MET CB C 13 33.255 0.022 . 1 . . 377 . . 89 MET CB . 50148 1 316 . 1 . 1 89 89 MET N N 15 120.582 0.027 . 1 . . 108 . . 89 MET N . 50148 1 317 . 1 . 1 90 90 PHE H H 1 7.932 0.002 . 1 . . 206 . . 90 PHE H . 50148 1 318 . 1 . 1 90 90 PHE CA C 13 60.406 0.01 . 1 . . 378 . . 90 PHE CA . 50148 1 319 . 1 . 1 90 90 PHE CB C 13 36.981 0.075 . 1 . . 379 . . 90 PHE CB . 50148 1 320 . 1 . 1 90 90 PHE N N 15 116.365 0.033 . 1 . . 207 . . 90 PHE N . 50148 1 321 . 1 . 1 91 91 THR H H 1 8.584 0.002 . 1 . . 192 . . 91 THR H . 50148 1 322 . 1 . 1 91 91 THR CA C 13 66.127 0.006 . 1 . . 380 . . 91 THR CA . 50148 1 323 . 1 . 1 91 91 THR CB C 13 68.059 0.023 . 1 . . 381 . . 91 THR CB . 50148 1 324 . 1 . 1 91 91 THR N N 15 112.524 0.017 . 1 . . 193 . . 91 THR N . 50148 1 325 . 1 . 1 92 92 ASN H H 1 8.768 0.002 . 1 . . 41 . . 92 ASN H . 50148 1 326 . 1 . 1 92 92 ASN CA C 13 54.275 0.002 . 1 . . 382 . . 92 ASN CA . 50148 1 327 . 1 . 1 92 92 ASN CB C 13 37.016 0.068 . 1 . . 383 . . 92 ASN CB . 50148 1 328 . 1 . 1 92 92 ASN N N 15 119.319 0.02 . 1 . . 42 . . 92 ASN N . 50148 1 329 . 1 . 1 93 93 CYS H H 1 6.962 0.002 . 1 . . 151 . . 93 CYS H . 50148 1 330 . 1 . 1 93 93 CYS CA C 13 61.250 0.054 . 1 . . 384 . . 93 CYS CA . 50148 1 331 . 1 . 1 93 93 CYS CB C 13 24.967 0.035 . 1 . . 385 . . 93 CYS CB . 50148 1 332 . 1 . 1 93 93 CYS N N 15 118.013 0.02 . 1 . . 152 . . 93 CYS N . 50148 1 333 . 1 . 1 94 94 TYR H H 1 7.531 0.001 . 1 . . 47 . . 94 TYR H . 50148 1 334 . 1 . 1 94 94 TYR CA C 13 55.698 0.025 . 1 . . 387 . . 94 TYR CA . 50148 1 335 . 1 . 1 94 94 TYR CB C 13 35.234 0.003 . 1 . . 386 . . 94 TYR CB . 50148 1 336 . 1 . 1 94 94 TYR N N 15 118.372 0.033 . 1 . . 48 . . 94 TYR N . 50148 1 337 . 1 . 1 95 95 ILE H H 1 8.664 0.002 . 1 . . 182 . . 95 ILE H . 50148 1 338 . 1 . 1 95 95 ILE CA C 13 62.810 0.028 . 1 . . 502 . . 95 ILE CA . 50148 1 339 . 1 . 1 95 95 ILE CB C 13 37.678 0.022 . 1 . . 388 . . 95 ILE CB . 50148 1 340 . 1 . 1 95 95 ILE N N 15 117.184 0.073 . 1 . . 183 . . 95 ILE N . 50148 1 341 . 1 . 1 96 96 TYR H H 1 8.015 0.005 . 1 . . 161 . . 96 TYR H . 50148 1 342 . 1 . 1 96 96 TYR CA C 13 60.991 0.017 . 1 . . 503 . . 96 TYR CA . 50148 1 343 . 1 . 1 96 96 TYR CB C 13 39.422 0.057 . 1 . . 504 . . 96 TYR CB . 50148 1 344 . 1 . 1 96 96 TYR N N 15 118.193 0.069 . 1 . . 162 . . 96 TYR N . 50148 1 345 . 1 . 1 97 97 ASN H H 1 7.573 0.004 . 1 . . 202 . . 97 ASN H . 50148 1 346 . 1 . 1 97 97 ASN CA C 13 52.550 0.049 . 1 . . 505 . . 97 ASN CA . 50148 1 347 . 1 . 1 97 97 ASN CB C 13 40.553 0.055 . 1 . . 506 . . 97 ASN CB . 50148 1 348 . 1 . 1 97 97 ASN N N 15 113.991 0.032 . 1 . . 203 . . 97 ASN N . 50148 1 349 . 1 . 1 98 98 LYS H H 1 8.588 0.001 . 1 . . 37 . . 98 LYS H . 50148 1 350 . 1 . 1 98 98 LYS CA C 13 53.781 . . 1 . . 473 . . 98 LYS CA . 50148 1 351 . 1 . 1 98 98 LYS CB C 13 30.743 . . 1 . . 472 . . 98 LYS CB . 50148 1 352 . 1 . 1 98 98 LYS N N 15 120.520 0.006 . 1 . . 38 . . 98 LYS N . 50148 1 353 . 1 . 1 99 99 PRO CA C 13 64.147 . . 1 . . 400 . . 99 PRO CA . 50148 1 354 . 1 . 1 99 99 PRO CB C 13 31.149 . . 1 . . 399 . . 99 PRO CB . 50148 1 355 . 1 . 1 100 100 THR H H 1 6.777 0.001 . 1 . . 392 . . 100 THR H . 50148 1 356 . 1 . 1 100 100 THR CA C 13 59.382 0.068 . 1 . . 395 . . 100 THR CA . 50148 1 357 . 1 . 1 100 100 THR CB C 13 68.127 0.042 . 1 . . 396 . . 100 THR CB . 50148 1 358 . 1 . 1 100 100 THR N N 15 126.555 . . 1 . . 393 . . 100 THR N . 50148 1 359 . 1 . 1 101 101 ASP H H 1 7.897 0.001 . 1 . . 255 . . 101 ASP H . 50148 1 360 . 1 . 1 101 101 ASP CA C 13 54.127 0.013 . 1 . . 397 . . 101 ASP CA . 50148 1 361 . 1 . 1 101 101 ASP CB C 13 40.409 0.032 . 1 . . 398 . . 101 ASP CB . 50148 1 362 . 1 . 1 101 101 ASP N N 15 124.209 0.022 . 1 . . 256 . . 101 ASP N . 50148 1 363 . 1 . 1 102 102 ASP H H 1 8.820 0.001 . 1 . . 67 . . 102 ASP H . 50148 1 364 . 1 . 1 102 102 ASP CA C 13 56.925 0.024 . 1 . . 401 . . 102 ASP CA . 50148 1 365 . 1 . 1 102 102 ASP CB C 13 39.168 0.058 . 1 . . 402 . . 102 ASP CB . 50148 1 366 . 1 . 1 102 102 ASP N N 15 123.779 0.016 . 1 . . 68 . . 102 ASP N . 50148 1 367 . 1 . 1 103 103 ILE H H 1 8.663 0.002 . 1 . . 184 . . 103 ILE H . 50148 1 368 . 1 . 1 103 103 ILE CA C 13 62.030 0.008 . 1 . . 403 . . 103 ILE CA . 50148 1 369 . 1 . 1 103 103 ILE CB C 13 36.552 0.009 . 1 . . 404 . . 103 ILE CB . 50148 1 370 . 1 . 1 103 103 ILE N N 15 116.687 0.019 . 1 . . 185 . . 103 ILE N . 50148 1 371 . 1 . 1 104 104 VAL H H 1 7.031 0.001 . 1 . . 89 . . 104 VAL H . 50148 1 372 . 1 . 1 104 104 VAL CA C 13 66.100 0.021 . 1 . . 405 . . 104 VAL CA . 50148 1 373 . 1 . 1 104 104 VAL CB C 13 30.250 0.014 . 1 . . 406 . . 104 VAL CB . 50148 1 374 . 1 . 1 104 104 VAL N N 15 122.954 0.022 . 1 . . 90 . . 104 VAL N . 50148 1 375 . 1 . 1 105 105 LEU H H 1 7.207 0.002 . 1 . . 87 . . 105 LEU H . 50148 1 376 . 1 . 1 105 105 LEU CA C 13 57.200 0.037 . 1 . . 407 . . 105 LEU CA . 50148 1 377 . 1 . 1 105 105 LEU CB C 13 39.733 0.069 . 1 . . 408 . . 105 LEU CB . 50148 1 378 . 1 . 1 105 105 LEU N N 15 120.730 0.052 . 1 . . 88 . . 105 LEU N . 50148 1 379 . 1 . 1 106 106 MET H H 1 8.150 0.001 . 1 . . 137 . . 106 MET H . 50148 1 380 . 1 . 1 106 106 MET CA C 13 58.971 0.005 . 1 . . 409 . . 106 MET CA . 50148 1 381 . 1 . 1 106 106 MET CB C 13 32.752 0.011 . 1 . . 410 . . 106 MET CB . 50148 1 382 . 1 . 1 106 106 MET N N 15 119.573 0.021 . 1 . . 138 . . 106 MET N . 50148 1 383 . 1 . 1 107 107 ALA H H 1 8.590 0.002 . 1 . . 121 . . 107 ALA H . 50148 1 384 . 1 . 1 107 107 ALA CA C 13 54.988 0.043 . 1 . . 411 . . 107 ALA CA . 50148 1 385 . 1 . 1 107 107 ALA CB C 13 18.439 0.037 . 1 . . 412 . . 107 ALA CB . 50148 1 386 . 1 . 1 107 107 ALA N N 15 121.748 0.032 . 1 . . 122 . . 107 ALA N . 50148 1 387 . 1 . 1 108 108 GLN H H 1 8.863 0.002 . 1 . . 186 . . 108 GLN H . 50148 1 388 . 1 . 1 108 108 GLN CA C 13 57.915 0.034 . 1 . . 413 . . 108 GLN CA . 50148 1 389 . 1 . 1 108 108 GLN CB C 13 27.416 0.086 . 1 . . 414 . . 108 GLN CB . 50148 1 390 . 1 . 1 108 108 GLN N N 15 115.747 0.016 . 1 . . 187 . . 108 GLN N . 50148 1 391 . 1 . 1 109 109 ALA H H 1 7.676 0.002 . 1 . . 95 . . 109 ALA H . 50148 1 392 . 1 . 1 109 109 ALA CA C 13 54.006 0.069 . 1 . . 416 . . 109 ALA CA . 50148 1 393 . 1 . 1 109 109 ALA CB C 13 17.281 0.072 . 1 . . 415 . . 109 ALA CB . 50148 1 394 . 1 . 1 109 109 ALA N N 15 122.055 0.044 . 1 . . 96 . . 109 ALA N . 50148 1 395 . 1 . 1 110 110 LEU H H 1 7.978 0.001 . 1 . . 141 . . 110 LEU H . 50148 1 396 . 1 . 1 110 110 LEU CA C 13 56.562 0.018 . 1 . . 417 . . 110 LEU CA . 50148 1 397 . 1 . 1 110 110 LEU CB C 13 41.480 0.008 . 1 . . 418 . . 110 LEU CB . 50148 1 398 . 1 . 1 110 110 LEU N N 15 119.397 0.024 . 1 . . 142 . . 110 LEU N . 50148 1 399 . 1 . 1 111 111 GLU H H 1 9.035 0.001 . 1 . . 63 . . 111 GLU H . 50148 1 400 . 1 . 1 111 111 GLU CA C 13 58.219 0.019 . 1 . . 419 . . 111 GLU CA . 50148 1 401 . 1 . 1 111 111 GLU CB C 13 27.678 0.055 . 1 . . 420 . . 111 GLU CB . 50148 1 402 . 1 . 1 111 111 GLU N N 15 122.076 0.034 . 1 . . 64 . . 111 GLU N . 50148 1 403 . 1 . 1 112 112 LYS H H 1 7.558 0.001 . 1 . . 49 . . 112 LYS H . 50148 1 404 . 1 . 1 112 112 LYS CA C 13 59.170 0.066 . 1 . . 421 . . 112 LYS CA . 50148 1 405 . 1 . 1 112 112 LYS CB C 13 31.390 0.009 . 1 . . 422 . . 112 LYS CB . 50148 1 406 . 1 . 1 112 112 LYS N N 15 117.530 0.01 . 1 . . 50 . . 112 LYS N . 50148 1 407 . 1 . 1 113 113 ILE H H 1 7.075 0.001 . 1 . . 147 . . 113 ILE H . 50148 1 408 . 1 . 1 113 113 ILE CA C 13 63.202 0.056 . 1 . . 423 . . 113 ILE CA . 50148 1 409 . 1 . 1 113 113 ILE CB C 13 36.535 0.043 . 1 . . 424 . . 113 ILE CB . 50148 1 410 . 1 . 1 113 113 ILE N N 15 119.507 0.023 . 1 . . 148 . . 113 ILE N . 50148 1 411 . 1 . 1 114 114 PHE H H 1 8.751 0.002 . 1 . . 119 . . 114 PHE H . 50148 1 412 . 1 . 1 114 114 PHE CA C 13 60.909 0.036 . 1 . . 426 . . 114 PHE CA . 50148 1 413 . 1 . 1 114 114 PHE CB C 13 37.935 0.029 . 1 . . 425 . . 114 PHE CB . 50148 1 414 . 1 . 1 114 114 PHE N N 15 121.720 0.014 . 1 . . 120 . . 114 PHE N . 50148 1 415 . 1 . 1 115 115 LEU H H 1 8.733 0.002 . 1 . . 43 . . 115 LEU H . 50148 1 416 . 1 . 1 115 115 LEU CA C 13 56.813 0.039 . 1 . . 427 . . 115 LEU CA . 50148 1 417 . 1 . 1 115 115 LEU CB C 13 40.625 0.028 . 1 . . 428 . . 115 LEU CB . 50148 1 418 . 1 . 1 115 115 LEU N N 15 118.469 0.025 . 1 . . 44 . . 115 LEU N . 50148 1 419 . 1 . 1 116 116 GLN H H 1 7.768 0.002 . 1 . . 143 . . 116 GLN H . 50148 1 420 . 1 . 1 116 116 GLN CA C 13 57.955 0.008 . 1 . . 429 . . 116 GLN CA . 50148 1 421 . 1 . 1 116 116 GLN CB C 13 27.384 0.054 . 1 . . 430 . . 116 GLN CB . 50148 1 422 . 1 . 1 116 116 GLN N N 15 119.817 0.031 . 1 . . 144 . . 116 GLN N . 50148 1 423 . 1 . 1 117 117 LYS H H 1 8.421 0.002 . 1 . . 196 . . 117 LYS H . 50148 1 424 . 1 . 1 117 117 LYS CA C 13 55.721 0.041 . 1 . . 432 . . 117 LYS CA . 50148 1 425 . 1 . 1 117 117 LYS CB C 13 31.070 0.014 . 1 . . 431 . . 117 LYS CB . 50148 1 426 . 1 . 1 117 117 LYS N N 15 115.134 0.013 . 1 . . 197 . . 117 LYS N . 50148 1 427 . 1 . 1 118 118 VAL H H 1 8.986 0.001 . 1 . . 65 . . 118 VAL H . 50148 1 428 . 1 . 1 118 118 VAL CA C 13 65.740 0.033 . 1 . . 434 . . 118 VAL CA . 50148 1 429 . 1 . 1 118 118 VAL CB C 13 30.204 0.002 . 1 . . 433 . . 118 VAL CB . 50148 1 430 . 1 . 1 118 118 VAL N N 15 122.869 0.027 . 1 . . 66 . . 118 VAL N . 50148 1 431 . 1 . 1 119 119 ALA H H 1 7.389 0.001 . 1 . . 81 . . 119 ALA H . 50148 1 432 . 1 . 1 119 119 ALA CA C 13 53.406 0.071 . 1 . . 435 . . 119 ALA CA . 50148 1 433 . 1 . 1 119 119 ALA CB C 13 17.083 0.03 . 1 . . 436 . . 119 ALA CB . 50148 1 434 . 1 . 1 119 119 ALA N N 15 122.369 0.031 . 1 . . 82 . . 119 ALA N . 50148 1 435 . 1 . 1 120 120 GLN H H 1 6.850 0.001 . 1 . . 232 . . 120 GLN H . 50148 1 436 . 1 . 1 120 120 GLN CA C 13 53.470 0.027 . 1 . . 513 . . 120 GLN CA . 50148 1 437 . 1 . 1 120 120 GLN CB C 13 28.243 0.073 . 1 . . 437 . . 120 GLN CB . 50148 1 438 . 1 . 1 120 120 GLN N N 15 112.814 0.017 . 1 . . 233 . . 120 GLN N . 50148 1 439 . 1 . 1 121 121 MET H H 1 7.051 0.001 . 1 . . 85 . . 121 MET H . 50148 1 440 . 1 . 1 121 121 MET CA C 13 53.000 . . 1 . . 483 . . 121 MET CA . 50148 1 441 . 1 . 1 121 121 MET CB C 13 34.312 . . 1 . . 482 . . 121 MET CB . 50148 1 442 . 1 . 1 121 121 MET N N 15 121.831 0.017 . 1 . . 86 . . 121 MET N . 50148 1 443 . 1 . 1 122 122 PRO CA C 13 62.320 . . 1 . . 333 . . 122 PRO CA . 50148 1 444 . 1 . 1 122 122 PRO CB C 13 31.026 . . 1 . . 334 . . 122 PRO CB . 50148 1 445 . 1 . 1 123 123 GLN H H 1 8.501 0.002 . 1 . . 127 . . 123 GLN H . 50148 1 446 . 1 . 1 123 123 GLN CA C 13 57.076 0.043 . 1 . . 321 . . 123 GLN CA . 50148 1 447 . 1 . 1 123 123 GLN CB C 13 28.454 0.052 . 1 . . 322 . . 123 GLN CB . 50148 1 448 . 1 . 1 123 123 GLN N N 15 121.553 0.019 . 1 . . 128 . . 123 GLN N . 50148 1 449 . 1 . 1 124 124 GLU H H 1 7.903 0.001 . 1 . . 155 . . 124 GLU H . 50148 1 450 . 1 . 1 124 124 GLU CA C 13 53.813 0.024 . 1 . . 245 . . 124 GLU CA . 50148 1 451 . 1 . 1 124 124 GLU CB C 13 29.952 0.019 . 1 . . 244 . . 124 GLU CB . 50148 1 452 . 1 . 1 124 124 GLU N N 15 118.713 0.01 . 1 . . 156 . . 124 GLU N . 50148 1 453 . 1 . 1 125 125 GLU H H 1 8.834 0.001 . 1 . . 17 . . 125 GLU H . 50148 1 454 . 1 . 1 125 125 GLU CA C 13 55.482 0.019 . 1 . . 323 . . 125 GLU CA . 50148 1 455 . 1 . 1 125 125 GLU CB C 13 28.894 0.033 . 1 . . 324 . . 125 GLU CB . 50148 1 456 . 1 . 1 125 125 GLU N N 15 127.433 0.02 . 1 . . 18 . . 125 GLU N . 50148 1 457 . 1 . 1 126 126 VAL H H 1 8.764 0.001 . 1 . . 15 . . 126 VAL H . 50148 1 458 . 1 . 1 126 126 VAL CA C 13 59.005 0.02 . 1 . . 326 . . 126 VAL CA . 50148 1 459 . 1 . 1 126 126 VAL CB C 13 34.456 0.02 . 1 . . 325 . . 126 VAL CB . 50148 1 460 . 1 . 1 126 126 VAL N N 15 126.626 0.03 . 1 . . 16 . . 126 VAL N . 50148 1 461 . 1 . 1 127 127 GLU H H 1 8.669 0.011 . 1 . . 327 . . 127 GLU H . 50148 1 462 . 1 . 1 127 127 GLU CA C 13 56.123 0.074 . 1 . . 330 . . 127 GLU CA . 50148 1 463 . 1 . 1 127 127 GLU CB C 13 29.364 0.049 . 1 . . 329 . . 127 GLU CB . 50148 1 464 . 1 . 1 127 127 GLU N N 15 125.705 0.125 . 1 . . 328 . . 127 GLU N . 50148 1 465 . 1 . 1 128 128 LEU H H 1 7.791 0.002 . 1 . . 295 . . 128 LEU H . 50148 1 466 . 1 . 1 128 128 LEU CA C 13 54.896 . . 1 . . 331 . . 128 LEU CA . 50148 1 467 . 1 . 1 128 128 LEU CB C 13 42.460 . . 1 . . 332 . . 128 LEU CB . 50148 1 468 . 1 . 1 128 128 LEU N N 15 131.045 0.011 . 1 . . 296 . . 128 LEU N . 50148 1 stop_ save_