data_52787 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52787 _Entry.Title ; BRD3-BD1 Q139S mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-12-31 _Entry.Accession_date 2024-12-31 _Entry.Last_release_date 2025-01-02 _Entry.Original_release_date 2025-01-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Karishma Patel . . . . 52787 2 Biswaranjan Mohanty . . . . 52787 3 Joel Mackay . P. . . 52787 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52787 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 239 52787 '15N chemical shifts' 117 52787 '1H chemical shifts' 117 52787 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 . . 2025-01-22 . original BMRB . 52787 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52785 'BRD3-BD1 A128T mutant' 52787 BMRB 52786 'BRD3-BD1 V145Q mutant' 52787 BMRB 52788 'BRD2-BD1 R100Y V106I G109N triple mutant' 52787 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52787 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; BRD3-BD1 Q139S mutant ; _Citation.Status 'in preparation' _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 . . . . 52787 1 2 Biswaranjan Mohanty . . . . 52787 1 3 Joel Mackay . . . . 52787 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52787 _Assembly.ID 1 _Assembly.Name 'BRD3-BD1 Q139S mutant' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'BRD3-BD1 Q139S mutant' 1 $entity_1 . . yes native no no . . . 52787 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52787 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; QPLGSEVSNPSKPGRKTNQL QYMQNVVVKTLWKHQFAWPF YQPVDAIKLNLPDYHKIIKN PMDMGTIKKRLENNYYWSAS ECMQDFNTMFTNCYIYNKPT DDIVLMAQALEKIFLQKVAS 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 . 52787 1 2 . PRO . 52787 1 3 . LEU . 52787 1 4 . GLY . 52787 1 5 . SER . 52787 1 6 . GLU . 52787 1 7 . VAL . 52787 1 8 . SER . 52787 1 9 . ASN . 52787 1 10 . PRO . 52787 1 11 . SER . 52787 1 12 . LYS . 52787 1 13 . PRO . 52787 1 14 . GLY . 52787 1 15 . ARG . 52787 1 16 . LYS . 52787 1 17 . THR . 52787 1 18 . ASN . 52787 1 19 . GLN . 52787 1 20 . LEU . 52787 1 21 . GLN . 52787 1 22 . TYR . 52787 1 23 . MET . 52787 1 24 . GLN . 52787 1 25 . ASN . 52787 1 26 . VAL . 52787 1 27 . VAL . 52787 1 28 . VAL . 52787 1 29 . LYS . 52787 1 30 . THR . 52787 1 31 . LEU . 52787 1 32 . TRP . 52787 1 33 . LYS . 52787 1 34 . HIS . 52787 1 35 . GLN . 52787 1 36 . PHE . 52787 1 37 . ALA . 52787 1 38 . TRP . 52787 1 39 . PRO . 52787 1 40 . PHE . 52787 1 41 . TYR . 52787 1 42 . GLN . 52787 1 43 . PRO . 52787 1 44 . VAL . 52787 1 45 . ASP . 52787 1 46 . ALA . 52787 1 47 . ILE . 52787 1 48 . LYS . 52787 1 49 . LEU . 52787 1 50 . ASN . 52787 1 51 . LEU . 52787 1 52 . PRO . 52787 1 53 . ASP . 52787 1 54 . TYR . 52787 1 55 . HIS . 52787 1 56 . LYS . 52787 1 57 . ILE . 52787 1 58 . ILE . 52787 1 59 . LYS . 52787 1 60 . ASN . 52787 1 61 . PRO . 52787 1 62 . MET . 52787 1 63 . ASP . 52787 1 64 . MET . 52787 1 65 . GLY . 52787 1 66 . THR . 52787 1 67 . ILE . 52787 1 68 . LYS . 52787 1 69 . LYS . 52787 1 70 . ARG . 52787 1 71 . LEU . 52787 1 72 . GLU . 52787 1 73 . ASN . 52787 1 74 . ASN . 52787 1 75 . TYR . 52787 1 76 . TYR . 52787 1 77 . TRP . 52787 1 78 . SER . 52787 1 79 . ALA . 52787 1 80 . SER . 52787 1 81 . GLU . 52787 1 82 . CYS . 52787 1 83 . MET . 52787 1 84 . GLN . 52787 1 85 . ASP . 52787 1 86 . PHE . 52787 1 87 . ASN . 52787 1 88 . THR . 52787 1 89 . MET . 52787 1 90 . PHE . 52787 1 91 . THR . 52787 1 92 . ASN . 52787 1 93 . CYS . 52787 1 94 . TYR . 52787 1 95 . ILE . 52787 1 96 . TYR . 52787 1 97 . ASN . 52787 1 98 . LYS . 52787 1 99 . PRO . 52787 1 100 . THR . 52787 1 101 . ASP . 52787 1 102 . ASP . 52787 1 103 . ILE . 52787 1 104 . VAL . 52787 1 105 . LEU . 52787 1 106 . MET . 52787 1 107 . ALA . 52787 1 108 . GLN . 52787 1 109 . ALA . 52787 1 110 . LEU . 52787 1 111 . GLU . 52787 1 112 . LYS . 52787 1 113 . ILE . 52787 1 114 . PHE . 52787 1 115 . LEU . 52787 1 116 . GLN . 52787 1 117 . LYS . 52787 1 118 . VAL . 52787 1 119 . ALA . 52787 1 120 . SER . 52787 1 121 . MET . 52787 1 122 . PRO . 52787 1 123 . GLN . 52787 1 124 . GLU . 52787 1 125 . GLU . 52787 1 126 . VAL . 52787 1 127 . GLU . 52787 1 128 . LEU . 52787 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 52787 1 . PRO 2 2 52787 1 . LEU 3 3 52787 1 . GLY 4 4 52787 1 . SER 5 5 52787 1 . GLU 6 6 52787 1 . VAL 7 7 52787 1 . SER 8 8 52787 1 . ASN 9 9 52787 1 . PRO 10 10 52787 1 . SER 11 11 52787 1 . LYS 12 12 52787 1 . PRO 13 13 52787 1 . GLY 14 14 52787 1 . ARG 15 15 52787 1 . LYS 16 16 52787 1 . THR 17 17 52787 1 . ASN 18 18 52787 1 . GLN 19 19 52787 1 . LEU 20 20 52787 1 . GLN 21 21 52787 1 . TYR 22 22 52787 1 . MET 23 23 52787 1 . GLN 24 24 52787 1 . ASN 25 25 52787 1 . VAL 26 26 52787 1 . VAL 27 27 52787 1 . VAL 28 28 52787 1 . LYS 29 29 52787 1 . THR 30 30 52787 1 . LEU 31 31 52787 1 . TRP 32 32 52787 1 . LYS 33 33 52787 1 . HIS 34 34 52787 1 . GLN 35 35 52787 1 . PHE 36 36 52787 1 . ALA 37 37 52787 1 . TRP 38 38 52787 1 . PRO 39 39 52787 1 . PHE 40 40 52787 1 . TYR 41 41 52787 1 . GLN 42 42 52787 1 . PRO 43 43 52787 1 . VAL 44 44 52787 1 . ASP 45 45 52787 1 . ALA 46 46 52787 1 . ILE 47 47 52787 1 . LYS 48 48 52787 1 . LEU 49 49 52787 1 . ASN 50 50 52787 1 . LEU 51 51 52787 1 . PRO 52 52 52787 1 . ASP 53 53 52787 1 . TYR 54 54 52787 1 . HIS 55 55 52787 1 . LYS 56 56 52787 1 . ILE 57 57 52787 1 . ILE 58 58 52787 1 . LYS 59 59 52787 1 . ASN 60 60 52787 1 . PRO 61 61 52787 1 . MET 62 62 52787 1 . ASP 63 63 52787 1 . MET 64 64 52787 1 . GLY 65 65 52787 1 . THR 66 66 52787 1 . ILE 67 67 52787 1 . LYS 68 68 52787 1 . LYS 69 69 52787 1 . ARG 70 70 52787 1 . LEU 71 71 52787 1 . GLU 72 72 52787 1 . ASN 73 73 52787 1 . ASN 74 74 52787 1 . TYR 75 75 52787 1 . TYR 76 76 52787 1 . TRP 77 77 52787 1 . SER 78 78 52787 1 . ALA 79 79 52787 1 . SER 80 80 52787 1 . GLU 81 81 52787 1 . CYS 82 82 52787 1 . MET 83 83 52787 1 . GLN 84 84 52787 1 . ASP 85 85 52787 1 . PHE 86 86 52787 1 . ASN 87 87 52787 1 . THR 88 88 52787 1 . MET 89 89 52787 1 . PHE 90 90 52787 1 . THR 91 91 52787 1 . ASN 92 92 52787 1 . CYS 93 93 52787 1 . TYR 94 94 52787 1 . ILE 95 95 52787 1 . TYR 96 96 52787 1 . ASN 97 97 52787 1 . LYS 98 98 52787 1 . PRO 99 99 52787 1 . THR 100 100 52787 1 . ASP 101 101 52787 1 . ASP 102 102 52787 1 . ILE 103 103 52787 1 . VAL 104 104 52787 1 . LEU 105 105 52787 1 . MET 106 106 52787 1 . ALA 107 107 52787 1 . GLN 108 108 52787 1 . ALA 109 109 52787 1 . LEU 110 110 52787 1 . GLU 111 111 52787 1 . LYS 112 112 52787 1 . ILE 113 113 52787 1 . PHE 114 114 52787 1 . LEU 115 115 52787 1 . GLN 116 116 52787 1 . LYS 117 117 52787 1 . VAL 118 118 52787 1 . ALA 119 119 52787 1 . SER 120 120 52787 1 . MET 121 121 52787 1 . PRO 122 122 52787 1 . GLN 123 123 52787 1 . GLU 124 124 52787 1 . GLU 125 125 52787 1 . VAL 126 126 52787 1 . GLU 127 127 52787 1 . LEU 128 128 52787 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 52787 _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 . . . . . . . . . . . . . 52787 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 52787 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli Rosetta2(DE3) . . plasmid . . pGEX6P . . . 52787 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52787 _Sample.ID 1 _Sample.Name 'BRD3-BD1 Q139S mutant' _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM HEPES pH 7.2, 50 mM NaCl, 0.5 mM TCEP, 10% D2O' _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 'BRD3-BD1 Q139S mutant' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . mM . . . . 52787 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 52787 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52787 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 52787 1 5 D2O [U-2H] . . . . . . 10 . . % . . . . 52787 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 52787 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'BRD3-BD1 Q139S mutant' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 52787 1 pH 7.2 . pH 52787 1 pressure 1 . atm 52787 1 temperature 298 . K 52787 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52787 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52787 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52787 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52787 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52787 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52787 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52787 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE III 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 52787 _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 yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52787 1 2 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52787 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52787 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52787 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 52787 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 'methyl carbons' . . . . ppm 0 internal indirect . . . . . . 52787 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52787 1 N 15 DSS nitrogen . . . . ppm 0 internal indirect . . . . . . 52787 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 52787 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'BRD3-BD1 Q139S mutant' _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' . . . 52787 1 2 '3D CBCA(CO)NH' . . . 52787 1 3 '3D HNCA' . . . 52787 1 4 '3D HNCACB' . . . 52787 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52787 1 2 $software_2 . . 52787 1 3 $software_3 . . 52787 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 63.073 0.000 . . . . . . . 2 P CA . 52787 1 2 . 1 . 1 2 2 PRO CB C 13 32.295 0.000 . . . . . . . 2 P CB . 52787 1 3 . 1 . 1 3 3 LEU H H 1 8.465 0.000 . . . . . . . 3 L H . 52787 1 4 . 1 . 1 3 3 LEU CA C 13 55.377 0.000 . . . . . . . 3 L CA . 52787 1 5 . 1 . 1 3 3 LEU CB C 13 42.241 0.000 . . . . . . . 3 L CB . 52787 1 6 . 1 . 1 3 3 LEU N N 15 122.817 0.000 . . . . . . . 3 L N . 52787 1 7 . 1 . 1 4 4 GLY H H 1 8.363 0.000 . . . . . . . 4 G H . 52787 1 8 . 1 . 1 4 4 GLY CA C 13 45.23 0.000 . . . . . . . 4 G CA . 52787 1 9 . 1 . 1 4 4 GLY N N 15 110.443 0.000 . . . . . . . 4 G N . 52787 1 10 . 1 . 1 5 5 SER H H 1 8.083 0.000 . . . . . . . 5 S H . 52787 1 11 . 1 . 1 5 5 SER CA C 13 58.308 0.000 . . . . . . . 5 S CA . 52787 1 12 . 1 . 1 5 5 SER CB C 13 63.945 0.000 . . . . . . . 5 S CB . 52787 1 13 . 1 . 1 5 5 SER N N 15 115.999 0.000 . . . . . . . 5 S N . 52787 1 14 . 1 . 1 6 6 GLU H H 1 8.575 0.000 . . . . . . . 6 E H . 52787 1 15 . 1 . 1 6 6 GLU CA C 13 56.751 0.000 . . . . . . . 6 E CA . 52787 1 16 . 1 . 1 6 6 GLU CB C 13 29.945 0.000 . . . . . . . 6 E CB . 52787 1 17 . 1 . 1 6 6 GLU N N 15 123.093 0.000 . . . . . . . 6 E N . 52787 1 18 . 1 . 1 7 7 VAL H H 1 8.173 0.000 . . . . . . . 7 V H . 52787 1 19 . 1 . 1 7 7 VAL CA C 13 61.577 0.000 . . . . . . . 7 V CA . 52787 1 20 . 1 . 1 7 7 VAL CB C 13 32.537 0.000 . . . . . . . 7 V CB . 52787 1 21 . 1 . 1 7 7 VAL N N 15 117.885 0.000 . . . . . . . 7 V N . 52787 1 22 . 1 . 1 8 8 SER H H 1 7.89 0.000 . . . . . . . 8 S H . 52787 1 23 . 1 . 1 8 8 SER CA C 13 57.798 0.000 . . . . . . . 8 S CA . 52787 1 24 . 1 . 1 8 8 SER CB C 13 64.226 0.000 . . . . . . . 8 S CB . 52787 1 25 . 1 . 1 8 8 SER N N 15 117.398 0.000 . . . . . . . 8 S N . 52787 1 26 . 1 . 1 9 9 ASN H H 1 8.727 0.000 . . . . . . . 9 N H . 52787 1 27 . 1 . 1 9 9 ASN CA C 13 51.277 0.000 . . . . . . . 9 N CA . 52787 1 28 . 1 . 1 9 9 ASN N N 15 121.719 0.000 . . . . . . . 9 N N . 52787 1 29 . 1 . 1 10 10 PRO CA C 13 63.588 0.000 . . . . . . . 10 P CA . 52787 1 30 . 1 . 1 10 10 PRO CB C 13 32.106 0.000 . . . . . . . 10 P CB . 52787 1 31 . 1 . 1 11 11 SER H H 1 8.2 0.000 . . . . . . . 11 S H . 52787 1 32 . 1 . 1 11 11 SER CA C 13 58.639 0.000 . . . . . . . 11 S CA . 52787 1 33 . 1 . 1 11 11 SER CB C 13 63.735 0.000 . . . . . . . 11 S CB . 52787 1 34 . 1 . 1 11 11 SER N N 15 115.045 0.000 . . . . . . . 11 S N . 52787 1 35 . 1 . 1 12 12 LYS H H 1 7.783 0.000 . . . . . . . 12 K H . 52787 1 36 . 1 . 1 12 12 LYS CA C 13 53.669 0.000 . . . . . . . 12 K CA . 52787 1 37 . 1 . 1 12 12 LYS N N 15 124.727 0.000 . . . . . . . 12 K N . 52787 1 38 . 1 . 1 13 13 PRO CA C 13 63.539 0.000 . . . . . . . 13 P CA . 52787 1 39 . 1 . 1 13 13 PRO CB C 13 32.401 0.000 . . . . . . . 13 P CB . 52787 1 40 . 1 . 1 14 14 GLY H H 1 7.913 0.000 . . . . . . . 14 G H . 52787 1 41 . 1 . 1 14 14 GLY CA C 13 44.149 0.000 . . . . . . . 14 G CA . 52787 1 42 . 1 . 1 14 14 GLY N N 15 109.303 0.000 . . . . . . . 14 G N . 52787 1 43 . 1 . 1 15 15 ARG H H 1 8.336 0.000 . . . . . . . 15 R H . 52787 1 44 . 1 . 1 15 15 ARG CA C 13 54.994 0.000 . . . . . . . 15 R CA . 52787 1 45 . 1 . 1 15 15 ARG CB C 13 33.777 0.000 . . . . . . . 15 R CB . 52787 1 46 . 1 . 1 15 15 ARG N N 15 117.202 0.000 . . . . . . . 15 R N . 52787 1 47 . 1 . 1 16 16 LYS H H 1 8.269 0.000 . . . . . . . 16 K H . 52787 1 48 . 1 . 1 16 16 LYS CA C 13 55.791 0.000 . . . . . . . 16 K CA . 52787 1 49 . 1 . 1 16 16 LYS CB C 13 33.643 0.000 . . . . . . . 16 K CB . 52787 1 50 . 1 . 1 16 16 LYS N N 15 117.757 0.000 . . . . . . . 16 K N . 52787 1 51 . 1 . 1 17 17 THR H H 1 6.974 0.000 . . . . . . . 17 T H . 52787 1 52 . 1 . 1 17 17 THR CA C 13 57.977 0.000 . . . . . . . 17 T CA . 52787 1 53 . 1 . 1 17 17 THR CB C 13 73.377 0.000 . . . . . . . 17 T CB . 52787 1 54 . 1 . 1 17 17 THR N N 15 110.732 0.000 . . . . . . . 17 T N . 52787 1 55 . 1 . 1 18 18 ASN H H 1 9.397 0.000 . . . . . . . 18 N H . 52787 1 56 . 1 . 1 18 18 ASN CA C 13 56.598 0.000 . . . . . . . 18 N CA . 52787 1 57 . 1 . 1 18 18 ASN CB C 13 35.578 0.000 . . . . . . . 18 N CB . 52787 1 58 . 1 . 1 18 18 ASN N N 15 122.301 0.000 . . . . . . . 18 N N . 52787 1 59 . 1 . 1 19 19 GLN H H 1 7.907 0.000 . . . . . . . 19 Q H . 52787 1 60 . 1 . 1 19 19 GLN CA C 13 59.405 0.000 . . . . . . . 19 Q CA . 52787 1 61 . 1 . 1 19 19 GLN CB C 13 30.019 0.000 . . . . . . . 19 Q CB . 52787 1 62 . 1 . 1 19 19 GLN N N 15 123.749 0.000 . . . . . . . 19 Q N . 52787 1 63 . 1 . 1 20 20 LEU H H 1 8.301 0.000 . . . . . . . 20 L H . 52787 1 64 . 1 . 1 20 20 LEU CA C 13 58.906 0.000 . . . . . . . 20 L CA . 52787 1 65 . 1 . 1 20 20 LEU CB C 13 41.699 0.000 . . . . . . . 20 L CB . 52787 1 66 . 1 . 1 20 20 LEU N N 15 123.382 0.000 . . . . . . . 20 L N . 52787 1 67 . 1 . 1 21 21 GLN H H 1 8.642 0.000 . . . . . . . 21 Q H . 52787 1 68 . 1 . 1 21 21 GLN CA C 13 59.41 0.000 . . . . . . . 21 Q CA . 52787 1 69 . 1 . 1 21 21 GLN CB C 13 29.271 0.000 . . . . . . . 21 Q CB . 52787 1 70 . 1 . 1 21 21 GLN N N 15 121.037 0.000 . . . . . . . 21 Q N . 52787 1 71 . 1 . 1 22 22 TYR H H 1 7.721 0.000 . . . . . . . 22 Y H . 52787 1 72 . 1 . 1 22 22 TYR CA C 13 61.802 0.000 . . . . . . . 22 Y CA . 52787 1 73 . 1 . 1 22 22 TYR CB C 13 38.429 0.000 . . . . . . . 22 Y CB . 52787 1 74 . 1 . 1 22 22 TYR N N 15 122.04 0.000 . . . . . . . 22 Y N . 52787 1 75 . 1 . 1 23 23 MET H H 1 8.789 0.000 . . . . . . . 23 M H . 52787 1 76 . 1 . 1 23 23 MET CA C 13 57.441 0.000 . . . . . . . 23 M CA . 52787 1 77 . 1 . 1 23 23 MET CB C 13 30.969 0.000 . . . . . . . 23 M CB . 52787 1 78 . 1 . 1 23 23 MET N N 15 120.496 0.000 . . . . . . . 23 M N . 52787 1 79 . 1 . 1 24 24 GLN H H 1 8.261 0.000 . . . . . . . 24 Q H . 52787 1 80 . 1 . 1 24 24 GLN CA C 13 59.765 0.000 . . . . . . . 24 Q CA . 52787 1 81 . 1 . 1 24 24 GLN CB C 13 29.771 0.000 . . . . . . . 24 Q CB . 52787 1 82 . 1 . 1 24 24 GLN N N 15 118.746 0.000 . . . . . . . 24 Q N . 52787 1 83 . 1 . 1 25 25 ASN H H 1 8.856 0.000 . . . . . . . 25 N H . 52787 1 84 . 1 . 1 25 25 ASN CA C 13 54.901 0.000 . . . . . . . 25 N CA . 52787 1 85 . 1 . 1 25 25 ASN CB C 13 38.531 0.000 . . . . . . . 25 N CB . 52787 1 86 . 1 . 1 25 25 ASN N N 15 115.246 0.000 . . . . . . . 25 N N . 52787 1 87 . 1 . 1 26 26 VAL H H 1 8.118 0.000 . . . . . . . 26 V H . 52787 1 88 . 1 . 1 26 26 VAL CA C 13 64.532 0.000 . . . . . . . 26 V CA . 52787 1 89 . 1 . 1 26 26 VAL CB C 13 32.13 0.000 . . . . . . . 26 V CB . 52787 1 90 . 1 . 1 26 26 VAL N N 15 117.532 0.000 . . . . . . . 26 V N . 52787 1 91 . 1 . 1 27 27 VAL H H 1 7.459 0.000 . . . . . . . 27 V H . 52787 1 92 . 1 . 1 27 27 VAL CA C 13 69.047 0.000 . . . . . . . 27 V CA . 52787 1 93 . 1 . 1 27 27 VAL CB C 13 30.869 0.000 . . . . . . . 27 V CB . 52787 1 94 . 1 . 1 27 27 VAL N N 15 120.878 0.000 . . . . . . . 27 V N . 52787 1 95 . 1 . 1 28 28 VAL H H 1 9.364 0.000 . . . . . . . 28 V H . 52787 1 96 . 1 . 1 28 28 VAL CA C 13 67.847 0.000 . . . . . . . 28 V CA . 52787 1 97 . 1 . 1 28 28 VAL CB C 13 30.971 0.000 . . . . . . . 28 V CB . 52787 1 98 . 1 . 1 28 28 VAL N N 15 119.053 0.000 . . . . . . . 28 V N . 52787 1 99 . 1 . 1 29 29 LYS H H 1 6.196 0.000 . . . . . . . 29 K H . 52787 1 100 . 1 . 1 29 29 LYS CA C 13 59.836 0.000 . . . . . . . 29 K CA . 52787 1 101 . 1 . 1 29 29 LYS CB C 13 32.875 0.000 . . . . . . . 29 K CB . 52787 1 102 . 1 . 1 29 29 LYS N N 15 115.583 0.000 . . . . . . . 29 K N . 52787 1 103 . 1 . 1 30 30 THR H H 1 7.278 0.000 . . . . . . . 30 T H . 52787 1 104 . 1 . 1 30 30 THR CA C 13 66.881 0.000 . . . . . . . 30 T CA . 52787 1 105 . 1 . 1 30 30 THR CB C 13 68.891 0.000 . . . . . . . 30 T CB . 52787 1 106 . 1 . 1 30 30 THR N N 15 112.311 0.000 . . . . . . . 30 T N . 52787 1 107 . 1 . 1 31 31 LEU H H 1 8.317 0.000 . . . . . . . 31 L H . 52787 1 108 . 1 . 1 31 31 LEU CA C 13 58.58 0.000 . . . . . . . 31 L CA . 52787 1 109 . 1 . 1 31 31 LEU CB C 13 42.38 0.000 . . . . . . . 31 L CB . 52787 1 110 . 1 . 1 31 31 LEU N N 15 121.799 0.000 . . . . . . . 31 L N . 52787 1 111 . 1 . 1 32 32 TRP H H 1 9.06 0.000 . . . . . . . 32 W H . 52787 1 112 . 1 . 1 32 32 TRP CA C 13 60.791 0.000 . . . . . . . 32 W CA . 52787 1 113 . 1 . 1 32 32 TRP CB C 13 28.67 0.000 . . . . . . . 32 W CB . 52787 1 114 . 1 . 1 32 32 TRP N N 15 117.017 0.000 . . . . . . . 32 W N . 52787 1 115 . 1 . 1 33 33 LYS H H 1 6.964 0.000 . . . . . . . 33 K H . 52787 1 116 . 1 . 1 33 33 LYS CA C 13 55.69 0.000 . . . . . . . 33 K CA . 52787 1 117 . 1 . 1 33 33 LYS CB C 13 33.017 0.000 . . . . . . . 33 K CB . 52787 1 118 . 1 . 1 33 33 LYS N N 15 111.014 0.000 . . . . . . . 33 K N . 52787 1 119 . 1 . 1 34 34 HIS H H 1 7.744 0.000 . . . . . . . 34 H H . 52787 1 120 . 1 . 1 34 34 HIS CA C 13 59.293 0.000 . . . . . . . 34 H CA . 52787 1 121 . 1 . 1 34 34 HIS CB C 13 32.34 0.000 . . . . . . . 34 H CB . 52787 1 122 . 1 . 1 34 34 HIS N N 15 123.875 0.000 . . . . . . . 34 H N . 52787 1 123 . 1 . 1 35 35 GLN H H 1 8.415 0.000 . . . . . . . 35 Q H . 52787 1 124 . 1 . 1 35 35 GLN CA C 13 58.68 0.000 . . . . . . . 35 Q CA . 52787 1 125 . 1 . 1 35 35 GLN N N 15 128.472 0.000 . . . . . . . 35 Q N . 52787 1 126 . 1 . 1 36 36 PHE CA C 13 53.058 0.000 . . . . . . . 36 F CA . 52787 1 127 . 1 . 1 36 36 PHE CB C 13 37.658 0.000 . . . . . . . 36 F CB . 52787 1 128 . 1 . 1 37 37 ALA H H 1 7.697 0.000 . . . . . . . 37 A H . 52787 1 129 . 1 . 1 37 37 ALA CA C 13 54.185 0.000 . . . . . . . 37 A CA . 52787 1 130 . 1 . 1 37 37 ALA CB C 13 20.837 0.000 . . . . . . . 37 A CB . 52787 1 131 . 1 . 1 37 37 ALA N N 15 117.193 0.000 . . . . . . . 37 A N . 52787 1 132 . 1 . 1 38 38 TRP H H 1 6.84 0.000 . . . . . . . 38 W H . 52787 1 133 . 1 . 1 38 38 TRP CA C 13 58.717 0.000 . . . . . . . 38 W CA . 52787 1 134 . 1 . 1 38 38 TRP N N 15 115.653 0.000 . . . . . . . 38 W N . 52787 1 135 . 1 . 1 39 39 PRO CA C 13 64.447 0.000 . . . . . . . 39 P CA . 52787 1 136 . 1 . 1 39 39 PRO CB C 13 30.391 0.000 . . . . . . . 39 P CB . 52787 1 137 . 1 . 1 40 40 PHE H H 1 7.873 0.000 . . . . . . . 40 F H . 52787 1 138 . 1 . 1 40 40 PHE CA C 13 56.78 0.000 . . . . . . . 40 F CA . 52787 1 139 . 1 . 1 40 40 PHE CB C 13 38.82 0.000 . . . . . . . 40 F CB . 52787 1 140 . 1 . 1 40 40 PHE N N 15 112.411 0.000 . . . . . . . 40 F N . 52787 1 141 . 1 . 1 41 41 TYR H H 1 6.994 0.000 . . . . . . . 41 Y H . 52787 1 142 . 1 . 1 41 41 TYR CA C 13 56.842 0.000 . . . . . . . 41 Y CA . 52787 1 143 . 1 . 1 41 41 TYR CB C 13 37.708 0.000 . . . . . . . 41 Y CB . 52787 1 144 . 1 . 1 41 41 TYR N N 15 118.176 0.000 . . . . . . . 41 Y N . 52787 1 145 . 1 . 1 42 42 GLN H H 1 7.346 0.000 . . . . . . . 42 Q H . 52787 1 146 . 1 . 1 42 42 GLN CA C 13 52.867 0.000 . . . . . . . 42 Q CA . 52787 1 147 . 1 . 1 42 42 GLN N N 15 113.095 0.000 . . . . . . . 42 Q N . 52787 1 148 . 1 . 1 43 43 PRO CA C 13 62.687 0.000 . . . . . . . 43 P CA . 52787 1 149 . 1 . 1 43 43 PRO CB C 13 32.08 0.000 . . . . . . . 43 P CB . 52787 1 150 . 1 . 1 44 44 VAL H H 1 8.565 0.000 . . . . . . . 44 V H . 52787 1 151 . 1 . 1 44 44 VAL CA C 13 64.536 0.000 . . . . . . . 44 V CA . 52787 1 152 . 1 . 1 44 44 VAL CB C 13 32.275 0.000 . . . . . . . 44 V CB . 52787 1 153 . 1 . 1 44 44 VAL N N 15 125.62 0.000 . . . . . . . 44 V N . 52787 1 154 . 1 . 1 45 45 ASP H H 1 7.842 0.000 . . . . . . . 45 D H . 52787 1 155 . 1 . 1 45 45 ASP CA C 13 51.874 0.000 . . . . . . . 45 D CA . 52787 1 156 . 1 . 1 45 45 ASP CB C 13 40.206 0.000 . . . . . . . 45 D CB . 52787 1 157 . 1 . 1 45 45 ASP N N 15 129.21 0.000 . . . . . . . 45 D N . 52787 1 158 . 1 . 1 46 46 ALA H H 1 8.577 0.000 . . . . . . . 46 A H . 52787 1 159 . 1 . 1 46 46 ALA CA C 13 54.464 0.000 . . . . . . . 46 A CA . 52787 1 160 . 1 . 1 46 46 ALA CB C 13 19.243 0.000 . . . . . . . 46 A CB . 52787 1 161 . 1 . 1 46 46 ALA N N 15 125.414 0.000 . . . . . . . 46 A N . 52787 1 162 . 1 . 1 47 47 ILE H H 1 7.848 0.000 . . . . . . . 47 I H . 52787 1 163 . 1 . 1 47 47 ILE CA C 13 63.067 0.000 . . . . . . . 47 I CA . 52787 1 164 . 1 . 1 47 47 ILE CB C 13 36.731 0.000 . . . . . . . 47 I CB . 52787 1 165 . 1 . 1 47 47 ILE N N 15 118.4 0.000 . . . . . . . 47 I N . 52787 1 166 . 1 . 1 48 48 LYS H H 1 7.777 0.000 . . . . . . . 48 K H . 52787 1 167 . 1 . 1 48 48 LYS CA C 13 58.866 0.000 . . . . . . . 48 K CA . 52787 1 168 . 1 . 1 48 48 LYS CB C 13 32.762 0.000 . . . . . . . 48 K CB . 52787 1 169 . 1 . 1 48 48 LYS N N 15 123.41 0.000 . . . . . . . 48 K N . 52787 1 170 . 1 . 1 49 49 LEU H H 1 7.774 0.000 . . . . . . . 49 L H . 52787 1 171 . 1 . 1 49 49 LEU CA C 13 54.736 0.000 . . . . . . . 49 L CA . 52787 1 172 . 1 . 1 49 49 LEU CB C 13 41.936 0.000 . . . . . . . 49 L CB . 52787 1 173 . 1 . 1 49 49 LEU N N 15 114.757 0.000 . . . . . . . 49 L N . 52787 1 174 . 1 . 1 50 50 ASN H H 1 7.396 0.000 . . . . . . . 50 N H . 52787 1 175 . 1 . 1 50 50 ASN CA C 13 53.805 0.000 . . . . . . . 50 N CA . 52787 1 176 . 1 . 1 50 50 ASN CB C 13 36.747 0.000 . . . . . . . 50 N CB . 52787 1 177 . 1 . 1 50 50 ASN N N 15 116.907 0.000 . . . . . . . 50 N N . 52787 1 178 . 1 . 1 51 51 LEU H H 1 8.22 0.000 . . . . . . . 51 L H . 52787 1 179 . 1 . 1 51 51 LEU CA C 13 51.26 0.000 . . . . . . . 51 L CA . 52787 1 180 . 1 . 1 51 51 LEU N N 15 119.006 0.000 . . . . . . . 51 L N . 52787 1 181 . 1 . 1 52 52 PRO CA C 13 64.619 0.000 . . . . . . . 52 P CA . 52787 1 182 . 1 . 1 52 52 PRO CB C 13 31.664 0.000 . . . . . . . 52 P CB . 52787 1 183 . 1 . 1 53 53 ASP H H 1 8.684 0.000 . . . . . . . 53 D H . 52787 1 184 . 1 . 1 53 53 ASP CA C 13 53.994 0.000 . . . . . . . 53 D CA . 52787 1 185 . 1 . 1 53 53 ASP CB C 13 40.346 0.000 . . . . . . . 53 D CB . 52787 1 186 . 1 . 1 53 53 ASP N N 15 117.184 0.000 . . . . . . . 53 D N . 52787 1 187 . 1 . 1 54 54 TYR H H 1 7.558 0.000 . . . . . . . 54 Y H . 52787 1 188 . 1 . 1 54 54 TYR CA C 13 63.787 0.000 . . . . . . . 54 Y CA . 52787 1 189 . 1 . 1 54 54 TYR CB C 13 38.644 0.000 . . . . . . . 54 Y CB . 52787 1 190 . 1 . 1 54 54 TYR N N 15 123.162 0.000 . . . . . . . 54 Y N . 52787 1 191 . 1 . 1 55 55 HIS H H 1 8.265 0.000 . . . . . . . 55 H H . 52787 1 192 . 1 . 1 55 55 HIS CA C 13 57.808 0.000 . . . . . . . 55 H CA . 52787 1 193 . 1 . 1 55 55 HIS CB C 13 28.98 0.000 . . . . . . . 55 H CB . 52787 1 194 . 1 . 1 55 55 HIS N N 15 112.8 0.000 . . . . . . . 55 H N . 52787 1 195 . 1 . 1 56 56 LYS H H 1 7.169 0.000 . . . . . . . 56 K H . 52787 1 196 . 1 . 1 56 56 LYS CA C 13 57.478 0.000 . . . . . . . 56 K CA . 52787 1 197 . 1 . 1 56 56 LYS CB C 13 32.707 0.000 . . . . . . . 56 K CB . 52787 1 198 . 1 . 1 56 56 LYS N N 15 118.447 0.000 . . . . . . . 56 K N . 52787 1 199 . 1 . 1 57 57 ILE H H 1 7.097 0.000 . . . . . . . 57 I H . 52787 1 200 . 1 . 1 57 57 ILE CA C 13 62.278 0.000 . . . . . . . 57 I CA . 52787 1 201 . 1 . 1 57 57 ILE CB C 13 39.785 0.000 . . . . . . . 57 I CB . 52787 1 202 . 1 . 1 57 57 ILE N N 15 119.258 0.000 . . . . . . . 57 I N . 52787 1 203 . 1 . 1 58 58 ILE H H 1 8.296 0.000 . . . . . . . 58 I H . 52787 1 204 . 1 . 1 58 58 ILE CA C 13 57.111 0.000 . . . . . . . 58 I CA . 52787 1 205 . 1 . 1 58 58 ILE CB C 13 33.917 0.000 . . . . . . . 58 I CB . 52787 1 206 . 1 . 1 58 58 ILE N N 15 122.134 0.000 . . . . . . . 58 I N . 52787 1 207 . 1 . 1 59 59 LYS H H 1 7.731 0.000 . . . . . . . 59 K H . 52787 1 208 . 1 . 1 59 59 LYS CA C 13 56.659 0.000 . . . . . . . 59 K CA . 52787 1 209 . 1 . 1 59 59 LYS CB C 13 32.797 0.000 . . . . . . . 59 K CB . 52787 1 210 . 1 . 1 59 59 LYS N N 15 124.755 0.000 . . . . . . . 59 K N . 52787 1 211 . 1 . 1 60 60 ASN H H 1 8.281 0.000 . . . . . . . 60 N H . 52787 1 212 . 1 . 1 60 60 ASN CA C 13 50.25 0.000 . . . . . . . 60 N CA . 52787 1 213 . 1 . 1 60 60 ASN N N 15 116.802 0.000 . . . . . . . 60 N N . 52787 1 214 . 1 . 1 61 61 PRO CA C 13 63.151 0.000 . . . . . . . 61 P CA . 52787 1 215 . 1 . 1 61 61 PRO CB C 13 32.103 0.000 . . . . . . . 61 P CB . 52787 1 216 . 1 . 1 62 62 MET H H 1 7.949 0.000 . . . . . . . 62 M H . 52787 1 217 . 1 . 1 62 62 MET CA C 13 53.949 0.000 . . . . . . . 62 M CA . 52787 1 218 . 1 . 1 62 62 MET CB C 13 31.805 0.000 . . . . . . . 62 M CB . 52787 1 219 . 1 . 1 62 62 MET N N 15 119.403 0.000 . . . . . . . 62 M N . 52787 1 220 . 1 . 1 63 63 ASP H H 1 7.302 0.000 . . . . . . . 63 D H . 52787 1 221 . 1 . 1 63 63 ASP CA C 13 52.965 0.000 . . . . . . . 63 D CA . 52787 1 222 . 1 . 1 63 63 ASP CB C 13 44.209 0.000 . . . . . . . 63 D CB . 52787 1 223 . 1 . 1 63 63 ASP N N 15 119.749 0.000 . . . . . . . 63 D N . 52787 1 224 . 1 . 1 64 64 MET H H 1 8.872 0.000 . . . . . . . 64 M H . 52787 1 225 . 1 . 1 64 64 MET CA C 13 59.381 0.000 . . . . . . . 64 M CA . 52787 1 226 . 1 . 1 64 64 MET CB C 13 35.152 0.000 . . . . . . . 64 M CB . 52787 1 227 . 1 . 1 64 64 MET N N 15 121.509 0.000 . . . . . . . 64 M N . 52787 1 228 . 1 . 1 65 65 GLY H H 1 8.581 0.000 . . . . . . . 65 G H . 52787 1 229 . 1 . 1 65 65 GLY CA C 13 47.941 0.000 . . . . . . . 65 G CA . 52787 1 230 . 1 . 1 65 65 GLY N N 15 113.698 0.000 . . . . . . . 65 G N . 52787 1 231 . 1 . 1 66 66 THR H H 1 8.421 0.000 . . . . . . . 66 T H . 52787 1 232 . 1 . 1 66 66 THR CA C 13 67.125 0.000 . . . . . . . 66 T CA . 52787 1 233 . 1 . 1 66 66 THR N N 15 124.539 0.000 . . . . . . . 66 T N . 52787 1 234 . 1 . 1 67 67 ILE H H 1 7.122 0.000 . . . . . . . 67 I H . 52787 1 235 . 1 . 1 67 67 ILE CA C 13 65.912 0.000 . . . . . . . 67 I CA . 52787 1 236 . 1 . 1 67 67 ILE CB C 13 38.945 0.000 . . . . . . . 67 I CB . 52787 1 237 . 1 . 1 67 67 ILE N N 15 122.358 0.000 . . . . . . . 67 I N . 52787 1 238 . 1 . 1 68 68 LYS H H 1 8.468 0.000 . . . . . . . 68 K H . 52787 1 239 . 1 . 1 68 68 LYS CA C 13 60.969 0.000 . . . . . . . 68 K CA . 52787 1 240 . 1 . 1 68 68 LYS CB C 13 33.245 0.000 . . . . . . . 68 K CB . 52787 1 241 . 1 . 1 68 68 LYS N N 15 120.134 0.000 . . . . . . . 68 K N . 52787 1 242 . 1 . 1 69 69 LYS H H 1 7.941 0.000 . . . . . . . 69 K H . 52787 1 243 . 1 . 1 69 69 LYS CA C 13 59.1 0.000 . . . . . . . 69 K CA . 52787 1 244 . 1 . 1 69 69 LYS CB C 13 31.941 0.000 . . . . . . . 69 K CB . 52787 1 245 . 1 . 1 69 69 LYS N N 15 118.647 0.000 . . . . . . . 69 K N . 52787 1 246 . 1 . 1 70 70 ARG H H 1 8.348 0.000 . . . . . . . 70 R H . 52787 1 247 . 1 . 1 70 70 ARG CA C 13 60.261 0.000 . . . . . . . 70 R CA . 52787 1 248 . 1 . 1 70 70 ARG CB C 13 29.77 0.000 . . . . . . . 70 R CB . 52787 1 249 . 1 . 1 70 70 ARG N N 15 120.968 0.000 . . . . . . . 70 R N . 52787 1 250 . 1 . 1 71 71 LEU H H 1 8.398 0.000 . . . . . . . 71 L H . 52787 1 251 . 1 . 1 71 71 LEU CA C 13 58.317 0.000 . . . . . . . 71 L CA . 52787 1 252 . 1 . 1 71 71 LEU CB C 13 41.915 0.000 . . . . . . . 71 L CB . 52787 1 253 . 1 . 1 71 71 LEU N N 15 120.598 0.000 . . . . . . . 71 L N . 52787 1 254 . 1 . 1 72 72 GLU H H 1 8.228 0.000 . . . . . . . 72 E H . 52787 1 255 . 1 . 1 72 72 GLU CA C 13 58.794 0.000 . . . . . . . 72 E CA . 52787 1 256 . 1 . 1 72 72 GLU CB C 13 29.512 0.000 . . . . . . . 72 E CB . 52787 1 257 . 1 . 1 72 72 GLU N N 15 119.626 0.000 . . . . . . . 72 E N . 52787 1 258 . 1 . 1 73 73 ASN H H 1 7.894 0.000 . . . . . . . 73 N H . 52787 1 259 . 1 . 1 73 73 ASN CA C 13 52.633 0.000 . . . . . . . 73 N CA . 52787 1 260 . 1 . 1 73 73 ASN CB C 13 38.656 0.000 . . . . . . . 73 N CB . 52787 1 261 . 1 . 1 73 73 ASN N N 15 115.291 0.000 . . . . . . . 73 N N . 52787 1 262 . 1 . 1 74 74 ASN H H 1 7.786 0.000 . . . . . . . 74 N H . 52787 1 263 . 1 . 1 74 74 ASN CA C 13 54.451 0.000 . . . . . . . 74 N CA . 52787 1 264 . 1 . 1 74 74 ASN CB C 13 36.327 0.000 . . . . . . . 74 N CB . 52787 1 265 . 1 . 1 74 74 ASN N N 15 116.766 0.000 . . . . . . . 74 N N . 52787 1 266 . 1 . 1 75 75 TYR H H 1 8.437 0.000 . . . . . . . 75 Y H . 52787 1 267 . 1 . 1 75 75 TYR CA C 13 60.251 0.000 . . . . . . . 75 Y CA . 52787 1 268 . 1 . 1 75 75 TYR CB C 13 40.796 0.000 . . . . . . . 75 Y CB . 52787 1 269 . 1 . 1 75 75 TYR N N 15 116.162 0.000 . . . . . . . 75 Y N . 52787 1 270 . 1 . 1 76 76 TYR H H 1 7.903 0.000 . . . . . . . 76 Y H . 52787 1 271 . 1 . 1 76 76 TYR CA C 13 57.336 0.000 . . . . . . . 76 Y CA . 52787 1 272 . 1 . 1 76 76 TYR CB C 13 39.034 0.000 . . . . . . . 76 Y CB . 52787 1 273 . 1 . 1 76 76 TYR N N 15 115.325 0.000 . . . . . . . 76 Y N . 52787 1 274 . 1 . 1 77 77 TRP H H 1 9.697 0.000 . . . . . . . 77 W H . 52787 1 275 . 1 . 1 77 77 TRP CA C 13 58.846 0.000 . . . . . . . 77 W CA . 52787 1 276 . 1 . 1 77 77 TRP CB C 13 30.632 0.000 . . . . . . . 77 W CB . 52787 1 277 . 1 . 1 77 77 TRP N N 15 122.497 0.000 . . . . . . . 77 W N . 52787 1 278 . 1 . 1 78 78 SER H H 1 7.708 0.000 . . . . . . . 78 S H . 52787 1 279 . 1 . 1 78 78 SER CA C 13 54.789 0.000 . . . . . . . 78 S CA . 52787 1 280 . 1 . 1 78 78 SER CB C 13 65.708 0.000 . . . . . . . 78 S CB . 52787 1 281 . 1 . 1 78 78 SER N N 15 109.119 0.000 . . . . . . . 78 S N . 52787 1 282 . 1 . 1 79 79 ALA H H 1 10.253 0.000 . . . . . . . 79 A H . 52787 1 283 . 1 . 1 79 79 ALA CA C 13 55.247 0.000 . . . . . . . 79 A CA . 52787 1 284 . 1 . 1 79 79 ALA CB C 13 18.69 0.000 . . . . . . . 79 A CB . 52787 1 285 . 1 . 1 79 79 ALA N N 15 132.805 0.000 . . . . . . . 79 A N . 52787 1 286 . 1 . 1 80 80 SER H H 1 8.969 0.000 . . . . . . . 80 S H . 52787 1 287 . 1 . 1 80 80 SER CA C 13 61.91 0.000 . . . . . . . 80 S CA . 52787 1 288 . 1 . 1 80 80 SER N N 15 117.169 0.000 . . . . . . . 80 S N . 52787 1 289 . 1 . 1 81 81 GLU H H 1 7.462 0.000 . . . . . . . 81 E H . 52787 1 290 . 1 . 1 81 81 GLU CA C 13 58.503 0.000 . . . . . . . 81 E CA . 52787 1 291 . 1 . 1 81 81 GLU CB C 13 31.926 0.000 . . . . . . . 81 E CB . 52787 1 292 . 1 . 1 81 81 GLU N N 15 123.06 0.000 . . . . . . . 81 E N . 52787 1 293 . 1 . 1 82 82 CYS H H 1 6.378 0.000 . . . . . . . 82 C H . 52787 1 294 . 1 . 1 82 82 CYS CA C 13 61.935 0.000 . . . . . . . 82 C CA . 52787 1 295 . 1 . 1 82 82 CYS CB C 13 26.54 0.000 . . . . . . . 82 C CB . 52787 1 296 . 1 . 1 82 82 CYS N N 15 121.018 0.000 . . . . . . . 82 C N . 52787 1 297 . 1 . 1 83 83 MET H H 1 8.605 0.000 . . . . . . . 83 M H . 52787 1 298 . 1 . 1 83 83 MET CA C 13 59.941 0.000 . . . . . . . 83 M CA . 52787 1 299 . 1 . 1 83 83 MET CB C 13 32.49 0.000 . . . . . . . 83 M CB . 52787 1 300 . 1 . 1 83 83 MET N N 15 118.084 0.000 . . . . . . . 83 M N . 52787 1 301 . 1 . 1 84 84 GLN H H 1 7.673 0.000 . . . . . . . 84 Q H . 52787 1 302 . 1 . 1 84 84 GLN CA C 13 59.079 0.000 . . . . . . . 84 Q CA . 52787 1 303 . 1 . 1 84 84 GLN CB C 13 28.161 0.000 . . . . . . . 84 Q CB . 52787 1 304 . 1 . 1 84 84 GLN N N 15 118.654 0.000 . . . . . . . 84 Q N . 52787 1 305 . 1 . 1 85 85 ASP H H 1 7.62 0.000 . . . . . . . 85 D H . 52787 1 306 . 1 . 1 85 85 ASP CA C 13 58.324 0.000 . . . . . . . 85 D CA . 52787 1 307 . 1 . 1 85 85 ASP CB C 13 39.617 0.000 . . . . . . . 85 D CB . 52787 1 308 . 1 . 1 85 85 ASP N N 15 122.296 0.000 . . . . . . . 85 D N . 52787 1 309 . 1 . 1 86 86 PHE H H 1 8.045 0.000 . . . . . . . 86 F H . 52787 1 310 . 1 . 1 86 86 PHE CA C 13 63.617 0.000 . . . . . . . 86 F CA . 52787 1 311 . 1 . 1 86 86 PHE CB C 13 39.598 0.000 . . . . . . . 86 F CB . 52787 1 312 . 1 . 1 86 86 PHE N N 15 120.249 0.000 . . . . . . . 86 F N . 52787 1 313 . 1 . 1 87 87 ASN H H 1 8.237 0.000 . . . . . . . 87 N H . 52787 1 314 . 1 . 1 87 87 ASN CA C 13 57.24 0.000 . . . . . . . 87 N CA . 52787 1 315 . 1 . 1 87 87 ASN CB C 13 38.627 0.000 . . . . . . . 87 N CB . 52787 1 316 . 1 . 1 87 87 ASN N N 15 116.459 0.000 . . . . . . . 87 N N . 52787 1 317 . 1 . 1 88 88 THR H H 1 8.917 0.000 . . . . . . . 88 T H . 52787 1 318 . 1 . 1 88 88 THR CA C 13 66.609 0.000 . . . . . . . 88 T CA . 52787 1 319 . 1 . 1 88 88 THR CB C 13 68.781 0.000 . . . . . . . 88 T CB . 52787 1 320 . 1 . 1 88 88 THR N N 15 121.628 0.000 . . . . . . . 88 T N . 52787 1 321 . 1 . 1 89 89 MET H H 1 7.684 0.000 . . . . . . . 89 M H . 52787 1 322 . 1 . 1 89 89 MET CA C 13 60.12 0.000 . . . . . . . 89 M CA . 52787 1 323 . 1 . 1 89 89 MET CB C 13 34.222 0.000 . . . . . . . 89 M CB . 52787 1 324 . 1 . 1 89 89 MET N N 15 120.885 0.000 . . . . . . . 89 M N . 52787 1 325 . 1 . 1 90 90 PHE H H 1 7.838 0.000 . . . . . . . 90 F H . 52787 1 326 . 1 . 1 90 90 PHE CA C 13 61.338 0.000 . . . . . . . 90 F CA . 52787 1 327 . 1 . 1 90 90 PHE CB C 13 37.88 0.000 . . . . . . . 90 F CB . 52787 1 328 . 1 . 1 90 90 PHE N N 15 116.721 0.000 . . . . . . . 90 F N . 52787 1 329 . 1 . 1 91 91 THR H H 1 8.484 0.000 . . . . . . . 91 T H . 52787 1 330 . 1 . 1 91 91 THR CA C 13 66.999 0.000 . . . . . . . 91 T CA . 52787 1 331 . 1 . 1 91 91 THR CB C 13 69.01 0.000 . . . . . . . 91 T CB . 52787 1 332 . 1 . 1 91 91 THR N N 15 112.714 0.000 . . . . . . . 91 T N . 52787 1 333 . 1 . 1 92 92 ASN H H 1 8.669 0.000 . . . . . . . 92 N H . 52787 1 334 . 1 . 1 92 92 ASN CA C 13 55.135 0.000 . . . . . . . 92 N CA . 52787 1 335 . 1 . 1 92 92 ASN CB C 13 37.963 0.000 . . . . . . . 92 N CB . 52787 1 336 . 1 . 1 92 92 ASN N N 15 119.624 0.000 . . . . . . . 92 N N . 52787 1 337 . 1 . 1 93 93 CYS H H 1 6.858 0.000 . . . . . . . 93 C H . 52787 1 338 . 1 . 1 93 93 CYS CA C 13 62.25 0.000 . . . . . . . 93 C CA . 52787 1 339 . 1 . 1 93 93 CYS CB C 13 25.961 0.000 . . . . . . . 93 C CB . 52787 1 340 . 1 . 1 93 93 CYS N N 15 118.401 0.000 . . . . . . . 93 C N . 52787 1 341 . 1 . 1 94 94 TYR H H 1 7.426 0.000 . . . . . . . 94 Y H . 52787 1 342 . 1 . 1 94 94 TYR CA C 13 56.58 0.000 . . . . . . . 94 Y CA . 52787 1 343 . 1 . 1 94 94 TYR CB C 13 36.153 0.000 . . . . . . . 94 Y CB . 52787 1 344 . 1 . 1 94 94 TYR N N 15 118.676 0.000 . . . . . . . 94 Y N . 52787 1 345 . 1 . 1 95 95 ILE H H 1 8.569 0.000 . . . . . . . 95 I H . 52787 1 346 . 1 . 1 95 95 ILE CA C 13 63.653 0.000 . . . . . . . 95 I CA . 52787 1 347 . 1 . 1 95 95 ILE CB C 13 38.332 0.000 . . . . . . . 95 I CB . 52787 1 348 . 1 . 1 95 95 ILE N N 15 117.564 0.000 . . . . . . . 95 I N . 52787 1 349 . 1 . 1 96 96 TYR H H 1 7.91 0.000 . . . . . . . 96 Y H . 52787 1 350 . 1 . 1 96 96 TYR CA C 13 61.927 0.000 . . . . . . . 96 Y CA . 52787 1 351 . 1 . 1 96 96 TYR CB C 13 40.354 0.000 . . . . . . . 96 Y CB . 52787 1 352 . 1 . 1 96 96 TYR N N 15 118.533 0.000 . . . . . . . 96 Y N . 52787 1 353 . 1 . 1 97 97 ASN H H 1 7.509 0.000 . . . . . . . 97 N H . 52787 1 354 . 1 . 1 97 97 ASN CA C 13 53.542 0.000 . . . . . . . 97 N CA . 52787 1 355 . 1 . 1 97 97 ASN CB C 13 41.481 0.000 . . . . . . . 97 N CB . 52787 1 356 . 1 . 1 97 97 ASN N N 15 114.382 0.000 . . . . . . . 97 N N . 52787 1 357 . 1 . 1 98 98 LYS H H 1 8.485 0.000 . . . . . . . 98 K H . 52787 1 358 . 1 . 1 98 98 LYS CA C 13 54.689 0.000 . . . . . . . 98 K CA . 52787 1 359 . 1 . 1 98 98 LYS N N 15 120.896 0.000 . . . . . . . 98 K N . 52787 1 360 . 1 . 1 99 99 PRO CA C 13 64.968 0.000 . . . . . . . 99 P CA . 52787 1 361 . 1 . 1 99 99 PRO CB C 13 32.248 0.000 . . . . . . . 99 P CB . 52787 1 362 . 1 . 1 100 100 THR H H 1 6.674 0.000 . . . . . . . 100 T H . 52787 1 363 . 1 . 1 100 100 THR CA C 13 60.227 0.000 . . . . . . . 100 T CA . 52787 1 364 . 1 . 1 100 100 THR CB C 13 68.945 0.000 . . . . . . . 100 T CB . 52787 1 365 . 1 . 1 100 100 THR N N 15 127.778 0.000 . . . . . . . 100 T N . 52787 1 366 . 1 . 1 101 101 ASP H H 1 7.799 0.000 . . . . . . . 101 D H . 52787 1 367 . 1 . 1 101 101 ASP CA C 13 55.064 0.000 . . . . . . . 101 D CA . 52787 1 368 . 1 . 1 101 101 ASP CB C 13 41.29 0.000 . . . . . . . 101 D CB . 52787 1 369 . 1 . 1 101 101 ASP N N 15 124.542 0.000 . . . . . . . 101 D N . 52787 1 370 . 1 . 1 102 102 ASP H H 1 8.74 0.000 . . . . . . . 102 D H . 52787 1 371 . 1 . 1 102 102 ASP CA C 13 57.869 0.000 . . . . . . . 102 D CA . 52787 1 372 . 1 . 1 102 102 ASP CB C 13 40.067 0.000 . . . . . . . 102 D CB . 52787 1 373 . 1 . 1 102 102 ASP N N 15 124.112 0.000 . . . . . . . 102 D N . 52787 1 374 . 1 . 1 103 103 ILE H H 1 8.577 0.000 . . . . . . . 103 I H . 52787 1 375 . 1 . 1 103 103 ILE CA C 13 63.046 0.000 . . . . . . . 103 I CA . 52787 1 376 . 1 . 1 103 103 ILE CB C 13 37.474 0.000 . . . . . . . 103 I CB . 52787 1 377 . 1 . 1 103 103 ILE N N 15 117.03 0.000 . . . . . . . 103 I N . 52787 1 378 . 1 . 1 104 104 VAL H H 1 6.925 0.000 . . . . . . . 104 V H . 52787 1 379 . 1 . 1 104 104 VAL CA C 13 66.999 0.000 . . . . . . . 104 V CA . 52787 1 380 . 1 . 1 104 104 VAL CB C 13 31.207 0.000 . . . . . . . 104 V CB . 52787 1 381 . 1 . 1 104 104 VAL N N 15 123.305 0.000 . . . . . . . 104 V N . 52787 1 382 . 1 . 1 105 105 LEU H H 1 7.114 0.000 . . . . . . . 105 L H . 52787 1 383 . 1 . 1 105 105 LEU CA C 13 58.125 0.000 . . . . . . . 105 L CA . 52787 1 384 . 1 . 1 105 105 LEU CB C 13 40.714 0.000 . . . . . . . 105 L CB . 52787 1 385 . 1 . 1 105 105 LEU N N 15 121.023 0.000 . . . . . . . 105 L N . 52787 1 386 . 1 . 1 106 106 MET H H 1 8.065 0.000 . . . . . . . 106 M H . 52787 1 387 . 1 . 1 106 106 MET CA C 13 59.893 0.000 . . . . . . . 106 M CA . 52787 1 388 . 1 . 1 106 106 MET CB C 13 33.805 0.000 . . . . . . . 106 M CB . 52787 1 389 . 1 . 1 106 106 MET N N 15 119.931 0.000 . . . . . . . 106 M N . 52787 1 390 . 1 . 1 107 107 ALA H H 1 8.503 0.000 . . . . . . . 107 A H . 52787 1 391 . 1 . 1 107 107 ALA CA C 13 55.892 0.000 . . . . . . . 107 A CA . 52787 1 392 . 1 . 1 107 107 ALA CB C 13 19.3 0.000 . . . . . . . 107 A CB . 52787 1 393 . 1 . 1 107 107 ALA N N 15 122.122 0.000 . . . . . . . 107 A N . 52787 1 394 . 1 . 1 108 108 GLN H H 1 8.78 0.000 . . . . . . . 108 Q H . 52787 1 395 . 1 . 1 108 108 GLN CA C 13 58.78 0.000 . . . . . . . 108 Q CA . 52787 1 396 . 1 . 1 108 108 GLN CB C 13 28.2 0.000 . . . . . . . 108 Q CB . 52787 1 397 . 1 . 1 108 108 GLN N N 15 116.045 0.000 . . . . . . . 108 Q N . 52787 1 398 . 1 . 1 109 109 ALA H H 1 7.59 0.000 . . . . . . . 109 A H . 52787 1 399 . 1 . 1 109 109 ALA CA C 13 54.791 0.000 . . . . . . . 109 A CA . 52787 1 400 . 1 . 1 109 109 ALA CB C 13 18.12 0.000 . . . . . . . 109 A CB . 52787 1 401 . 1 . 1 109 109 ALA N N 15 122.29 0.000 . . . . . . . 109 A N . 52787 1 402 . 1 . 1 110 110 LEU H H 1 7.918 0.000 . . . . . . . 110 L H . 52787 1 403 . 1 . 1 110 110 LEU CA C 13 57.474 0.000 . . . . . . . 110 L CA . 52787 1 404 . 1 . 1 110 110 LEU CB C 13 42.372 0.000 . . . . . . . 110 L CB . 52787 1 405 . 1 . 1 110 110 LEU N N 15 119.857 0.000 . . . . . . . 110 L N . 52787 1 406 . 1 . 1 111 111 GLU H H 1 8.947 0.000 . . . . . . . 111 E H . 52787 1 407 . 1 . 1 111 111 GLU CA C 13 59.173 0.000 . . . . . . . 111 E CA . 52787 1 408 . 1 . 1 111 111 GLU CB C 13 28.613 0.000 . . . . . . . 111 E CB . 52787 1 409 . 1 . 1 111 111 GLU N N 15 122.447 0.000 . . . . . . . 111 E N . 52787 1 410 . 1 . 1 112 112 LYS H H 1 7.448 0.000 . . . . . . . 112 K H . 52787 1 411 . 1 . 1 112 112 LYS CA C 13 60.09 0.000 . . . . . . . 112 K CA . 52787 1 412 . 1 . 1 112 112 LYS CB C 13 32.398 0.000 . . . . . . . 112 K CB . 52787 1 413 . 1 . 1 112 112 LYS N N 15 117.803 0.000 . . . . . . . 112 K N . 52787 1 414 . 1 . 1 113 113 ILE H H 1 6.99 0.000 . . . . . . . 113 I H . 52787 1 415 . 1 . 1 113 113 ILE CA C 13 64.04 0.000 . . . . . . . 113 I CA . 52787 1 416 . 1 . 1 113 113 ILE CB C 13 37.449 0.000 . . . . . . . 113 I CB . 52787 1 417 . 1 . 1 113 113 ILE N N 15 119.879 0.000 . . . . . . . 113 I N . 52787 1 418 . 1 . 1 114 114 PHE H H 1 8.669 0.000 . . . . . . . 114 F H . 52787 1 419 . 1 . 1 114 114 PHE CA C 13 61.801 0.000 . . . . . . . 114 F CA . 52787 1 420 . 1 . 1 114 114 PHE CB C 13 38.831 0.000 . . . . . . . 114 F CB . 52787 1 421 . 1 . 1 114 114 PHE N N 15 122.224 0.000 . . . . . . . 114 F N . 52787 1 422 . 1 . 1 115 115 LEU H H 1 8.613 0.000 . . . . . . . 115 L H . 52787 1 423 . 1 . 1 115 115 LEU CA C 13 57.663 0.000 . . . . . . . 115 L CA . 52787 1 424 . 1 . 1 115 115 LEU CB C 13 41.503 0.000 . . . . . . . 115 L CB . 52787 1 425 . 1 . 1 115 115 LEU N N 15 118.78 0.000 . . . . . . . 115 L N . 52787 1 426 . 1 . 1 116 116 GLN H H 1 7.675 0.000 . . . . . . . 116 Q H . 52787 1 427 . 1 . 1 116 116 GLN CA C 13 58.904 0.000 . . . . . . . 116 Q CA . 52787 1 428 . 1 . 1 116 116 GLN CB C 13 28.366 0.000 . . . . . . . 116 Q CB . 52787 1 429 . 1 . 1 116 116 GLN N N 15 120.042 0.000 . . . . . . . 116 Q N . 52787 1 430 . 1 . 1 117 117 LYS H H 1 8.411 0.000 . . . . . . . 117 K H . 52787 1 431 . 1 . 1 117 117 LYS CA C 13 56.674 0.000 . . . . . . . 117 K CA . 52787 1 432 . 1 . 1 117 117 LYS CB C 13 32.089 0.000 . . . . . . . 117 K CB . 52787 1 433 . 1 . 1 117 117 LYS N N 15 116.473 0.000 . . . . . . . 117 K N . 52787 1 434 . 1 . 1 118 118 VAL H H 1 8.778 0.000 . . . . . . . 118 V H . 52787 1 435 . 1 . 1 118 118 VAL CA C 13 66.392 0.000 . . . . . . . 118 V CA . 52787 1 436 . 1 . 1 118 118 VAL CB C 13 31.248 0.000 . . . . . . . 118 V CB . 52787 1 437 . 1 . 1 118 118 VAL N N 15 122.255 0.000 . . . . . . . 118 V N . 52787 1 438 . 1 . 1 119 119 ALA H H 1 7.281 0.000 . . . . . . . 119 A H . 52787 1 439 . 1 . 1 119 119 ALA CA C 13 54.538 0.000 . . . . . . . 119 A CA . 52787 1 440 . 1 . 1 119 119 ALA CB C 13 18.021 0.000 . . . . . . . 119 A CB . 52787 1 441 . 1 . 1 119 119 ALA N N 15 122.952 0.000 . . . . . . . 119 A N . 52787 1 442 . 1 . 1 120 120 SER H H 1 6.82 0.000 . . . . . . . 120 S H . 52787 1 443 . 1 . 1 120 120 SER CA C 13 57.694 0.000 . . . . . . . 120 S CA . 52787 1 444 . 1 . 1 120 120 SER CB C 13 63.975 0.000 . . . . . . . 120 S CB . 52787 1 445 . 1 . 1 120 120 SER N N 15 109.89 0.000 . . . . . . . 120 S N . 52787 1 446 . 1 . 1 121 121 MET H H 1 7.036 0.000 . . . . . . . 121 M H . 52787 1 447 . 1 . 1 121 121 MET CA C 13 53.89 0.000 . . . . . . . 121 M CA . 52787 1 448 . 1 . 1 121 121 MET N N 15 123.505 0.000 . . . . . . . 121 M N . 52787 1 449 . 1 . 1 122 122 PRO CA C 13 63.169 0.000 . . . . . . . 122 P CA . 52787 1 450 . 1 . 1 122 122 PRO CB C 13 32.058 0.000 . . . . . . . 122 P CB . 52787 1 451 . 1 . 1 123 123 GLN H H 1 8.426 0.000 . . . . . . . 123 Q H . 52787 1 452 . 1 . 1 123 123 GLN CA C 13 57.939 0.000 . . . . . . . 123 Q CA . 52787 1 453 . 1 . 1 123 123 GLN CB C 13 29.481 0.000 . . . . . . . 123 Q CB . 52787 1 454 . 1 . 1 123 123 GLN N N 15 121.965 0.000 . . . . . . . 123 Q N . 52787 1 455 . 1 . 1 124 124 GLU H H 1 7.822 0.000 . . . . . . . 124 E H . 52787 1 456 . 1 . 1 124 124 GLU CA C 13 54.683 0.000 . . . . . . . 124 E CA . 52787 1 457 . 1 . 1 124 124 GLU CB C 13 30.925 0.000 . . . . . . . 124 E CB . 52787 1 458 . 1 . 1 124 124 GLU N N 15 119.017 0.000 . . . . . . . 124 E N . 52787 1 459 . 1 . 1 125 125 GLU H H 1 8.765 0.000 . . . . . . . 125 E H . 52787 1 460 . 1 . 1 125 125 GLU CA C 13 56.429 0.000 . . . . . . . 125 E CA . 52787 1 461 . 1 . 1 125 125 GLU CB C 13 29.818 0.000 . . . . . . . 125 E CB . 52787 1 462 . 1 . 1 125 125 GLU N N 15 127.785 0.000 . . . . . . . 125 E N . 52787 1 463 . 1 . 1 126 126 VAL H H 1 8.663 0.000 . . . . . . . 126 V H . 52787 1 464 . 1 . 1 126 126 VAL CA C 13 59.892 0.000 . . . . . . . 126 V CA . 52787 1 465 . 1 . 1 126 126 VAL CB C 13 35.417 0.000 . . . . . . . 126 V CB . 52787 1 466 . 1 . 1 126 126 VAL N N 15 127.005 0.000 . . . . . . . 126 V N . 52787 1 467 . 1 . 1 127 127 GLU H H 1 8.59 0.000 . . . . . . . 127 E H . 52787 1 468 . 1 . 1 127 127 GLU CA C 13 57.055 0.000 . . . . . . . 127 E CA . 52787 1 469 . 1 . 1 127 127 GLU CB C 13 30.292 0.000 . . . . . . . 127 E CB . 52787 1 470 . 1 . 1 127 127 GLU N N 15 126.13 0.000 . . . . . . . 127 E N . 52787 1 471 . 1 . 1 128 128 LEU H H 1 7.697 0.000 . . . . . . . 128 L H . 52787 1 472 . 1 . 1 128 128 LEU CA C 13 55.814 0.000 . . . . . . . 128 L CA . 52787 1 473 . 1 . 1 128 128 LEU N N 15 131.406 0.000 . . . . . . . 128 L N . 52787 1 stop_ save_