data_50146 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50146 _Entry.Title ; 1H, 15N, and 13C backbone chemical shift assignments for the second bromodomain of BRD4 (BRD4-BD2) ; _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 . . . . 50146 2 Joel Mackay . P. . . 50146 3 Paul Solomon . . . . 50146 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50146 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 143 50146 '15N chemical shifts' 84 50146 '1H chemical shifts' 84 50146 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 . 50146 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)' 50146 BMRB 50145 '1H, 15N, and 13C backbone chemical shift assignments for the first bromodomain of BRD4 (BRD4-BD1)' 50146 BMRB 50147 '1H, 15N, and 13C backbone chemical shift assignments for the second bromodomain of BRD3 (BRD3-BD2)' 50146 BMRB 50148 '1H, 15N, and 13C backbone chemical shift assignments for the first bromodomain of BRD3 (BRD3-BD1)' 50146 BMRB 50149 '1H, 15N, and 13C backbone chemical shift assignments for the second bromodomain of BRD2 (BRD2-BD2)' 50146 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50146 _Citation.ID 1 _Citation.Name '1H, 15N, and 13C backbone chemical shift assignments for the second bromodomain of BRD4 (BRD4-BD2)' _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. . . . 50146 1 2 Paul Solomon P. D. . . 50146 1 3 James Walshe J. L. . . 50146 1 4 Daniel Ford D. J. . . 50146 1 5 Lorna Wilkinson-White L. . . . 50146 1 6 Richard Payne R. J. . . 50146 1 7 Jason Low . . . . 50146 1 8 Joel Mackay J. P. . . 50146 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50146 _Assembly.ID 1 _Assembly.Name 'The second bromodomain of BRD4' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 second bromodomain of BRD4' 1 $entity_1 . . yes native no no . . . 50146 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50146 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'The second bromdomain of BRD4' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSSKVSEQLKCCSGILK EMFAKKHAAYAWPFYKPVDV EALGLHDYCDIIKHPMDMST IKSKLEAREYRDAQEFGADV RLMFSNCYKYNPPDHEVVAM ARKLQDVFEMRFAKMPDEPE EP ; _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 122 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 50146 1 2 . PRO . 50146 1 3 . LEU . 50146 1 4 . GLY . 50146 1 5 . SER . 50146 1 6 . SER . 50146 1 7 . LYS . 50146 1 8 . VAL . 50146 1 9 . SER . 50146 1 10 . GLU . 50146 1 11 . GLN . 50146 1 12 . LEU . 50146 1 13 . LYS . 50146 1 14 . CYS . 50146 1 15 . CYS . 50146 1 16 . SER . 50146 1 17 . GLY . 50146 1 18 . ILE . 50146 1 19 . LEU . 50146 1 20 . LYS . 50146 1 21 . GLU . 50146 1 22 . MET . 50146 1 23 . PHE . 50146 1 24 . ALA . 50146 1 25 . LYS . 50146 1 26 . LYS . 50146 1 27 . HIS . 50146 1 28 . ALA . 50146 1 29 . ALA . 50146 1 30 . TYR . 50146 1 31 . ALA . 50146 1 32 . TRP . 50146 1 33 . PRO . 50146 1 34 . PHE . 50146 1 35 . TYR . 50146 1 36 . LYS . 50146 1 37 . PRO . 50146 1 38 . VAL . 50146 1 39 . ASP . 50146 1 40 . VAL . 50146 1 41 . GLU . 50146 1 42 . ALA . 50146 1 43 . LEU . 50146 1 44 . GLY . 50146 1 45 . LEU . 50146 1 46 . HIS . 50146 1 47 . ASP . 50146 1 48 . TYR . 50146 1 49 . CYS . 50146 1 50 . ASP . 50146 1 51 . ILE . 50146 1 52 . ILE . 50146 1 53 . LYS . 50146 1 54 . HIS . 50146 1 55 . PRO . 50146 1 56 . MET . 50146 1 57 . ASP . 50146 1 58 . MET . 50146 1 59 . SER . 50146 1 60 . THR . 50146 1 61 . ILE . 50146 1 62 . LYS . 50146 1 63 . SER . 50146 1 64 . LYS . 50146 1 65 . LEU . 50146 1 66 . GLU . 50146 1 67 . ALA . 50146 1 68 . ARG . 50146 1 69 . GLU . 50146 1 70 . TYR . 50146 1 71 . ARG . 50146 1 72 . ASP . 50146 1 73 . ALA . 50146 1 74 . GLN . 50146 1 75 . GLU . 50146 1 76 . PHE . 50146 1 77 . GLY . 50146 1 78 . ALA . 50146 1 79 . ASP . 50146 1 80 . VAL . 50146 1 81 . ARG . 50146 1 82 . LEU . 50146 1 83 . MET . 50146 1 84 . PHE . 50146 1 85 . SER . 50146 1 86 . ASN . 50146 1 87 . CYS . 50146 1 88 . TYR . 50146 1 89 . LYS . 50146 1 90 . TYR . 50146 1 91 . ASN . 50146 1 92 . PRO . 50146 1 93 . PRO . 50146 1 94 . ASP . 50146 1 95 . HIS . 50146 1 96 . GLU . 50146 1 97 . VAL . 50146 1 98 . VAL . 50146 1 99 . ALA . 50146 1 100 . MET . 50146 1 101 . ALA . 50146 1 102 . ARG . 50146 1 103 . LYS . 50146 1 104 . LEU . 50146 1 105 . GLN . 50146 1 106 . ASP . 50146 1 107 . VAL . 50146 1 108 . PHE . 50146 1 109 . GLU . 50146 1 110 . MET . 50146 1 111 . ARG . 50146 1 112 . PHE . 50146 1 113 . ALA . 50146 1 114 . LYS . 50146 1 115 . MET . 50146 1 116 . PRO . 50146 1 117 . ASP . 50146 1 118 . GLU . 50146 1 119 . PRO . 50146 1 120 . GLU . 50146 1 121 . GLU . 50146 1 122 . PRO . 50146 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50146 1 . PRO 2 2 50146 1 . LEU 3 3 50146 1 . GLY 4 4 50146 1 . SER 5 5 50146 1 . SER 6 6 50146 1 . LYS 7 7 50146 1 . VAL 8 8 50146 1 . SER 9 9 50146 1 . GLU 10 10 50146 1 . GLN 11 11 50146 1 . LEU 12 12 50146 1 . LYS 13 13 50146 1 . CYS 14 14 50146 1 . CYS 15 15 50146 1 . SER 16 16 50146 1 . GLY 17 17 50146 1 . ILE 18 18 50146 1 . LEU 19 19 50146 1 . LYS 20 20 50146 1 . GLU 21 21 50146 1 . MET 22 22 50146 1 . PHE 23 23 50146 1 . ALA 24 24 50146 1 . LYS 25 25 50146 1 . LYS 26 26 50146 1 . HIS 27 27 50146 1 . ALA 28 28 50146 1 . ALA 29 29 50146 1 . TYR 30 30 50146 1 . ALA 31 31 50146 1 . TRP 32 32 50146 1 . PRO 33 33 50146 1 . PHE 34 34 50146 1 . TYR 35 35 50146 1 . LYS 36 36 50146 1 . PRO 37 37 50146 1 . VAL 38 38 50146 1 . ASP 39 39 50146 1 . VAL 40 40 50146 1 . GLU 41 41 50146 1 . ALA 42 42 50146 1 . LEU 43 43 50146 1 . GLY 44 44 50146 1 . LEU 45 45 50146 1 . HIS 46 46 50146 1 . ASP 47 47 50146 1 . TYR 48 48 50146 1 . CYS 49 49 50146 1 . ASP 50 50 50146 1 . ILE 51 51 50146 1 . ILE 52 52 50146 1 . LYS 53 53 50146 1 . HIS 54 54 50146 1 . PRO 55 55 50146 1 . MET 56 56 50146 1 . ASP 57 57 50146 1 . MET 58 58 50146 1 . SER 59 59 50146 1 . THR 60 60 50146 1 . ILE 61 61 50146 1 . LYS 62 62 50146 1 . SER 63 63 50146 1 . LYS 64 64 50146 1 . LEU 65 65 50146 1 . GLU 66 66 50146 1 . ALA 67 67 50146 1 . ARG 68 68 50146 1 . GLU 69 69 50146 1 . TYR 70 70 50146 1 . ARG 71 71 50146 1 . ASP 72 72 50146 1 . ALA 73 73 50146 1 . GLN 74 74 50146 1 . GLU 75 75 50146 1 . PHE 76 76 50146 1 . GLY 77 77 50146 1 . ALA 78 78 50146 1 . ASP 79 79 50146 1 . VAL 80 80 50146 1 . ARG 81 81 50146 1 . LEU 82 82 50146 1 . MET 83 83 50146 1 . PHE 84 84 50146 1 . SER 85 85 50146 1 . ASN 86 86 50146 1 . CYS 87 87 50146 1 . TYR 88 88 50146 1 . LYS 89 89 50146 1 . TYR 90 90 50146 1 . ASN 91 91 50146 1 . PRO 92 92 50146 1 . PRO 93 93 50146 1 . ASP 94 94 50146 1 . HIS 95 95 50146 1 . GLU 96 96 50146 1 . VAL 97 97 50146 1 . VAL 98 98 50146 1 . ALA 99 99 50146 1 . MET 100 100 50146 1 . ALA 101 101 50146 1 . ARG 102 102 50146 1 . LYS 103 103 50146 1 . LEU 104 104 50146 1 . GLN 105 105 50146 1 . ASP 106 106 50146 1 . VAL 107 107 50146 1 . PHE 108 108 50146 1 . GLU 109 109 50146 1 . MET 110 110 50146 1 . ARG 111 111 50146 1 . PHE 112 112 50146 1 . ALA 113 113 50146 1 . LYS 114 114 50146 1 . MET 115 115 50146 1 . PRO 116 116 50146 1 . ASP 117 117 50146 1 . GLU 118 118 50146 1 . PRO 119 119 50146 1 . GLU 120 120 50146 1 . GLU 121 121 50146 1 . PRO 122 122 50146 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 50146 _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 . . . . . . . . . . . . . 50146 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 50146 _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 . . . 50146 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50146 _Sample.ID 1 _Sample.Name '15N/13C-labelled BRD4-BD2' _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 . . . . 50146 1 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 50146 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50146 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 50146 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 50146 _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 50146 1 pH 7.2 . pH 50146 1 pressure 1 . atm 50146 1 temperature 298 . K 50146 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50146 _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 . . 50146 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' CCPN 50146 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50146 _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' . . 50146 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection TOPSPIN 50146 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 50146 _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 50146 _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 . . . . . . . . . . . . . . . . . 50146 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50146 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50146 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50146 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50146 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50146 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 50146 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name BRD4-BD2_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 . . . . . 50146 1 H 1 DSS protons . . . . ppm 0 internal direct 10 . . . . . 50146 1 N 15 DSS protons . . . . ppm 0 internal indirect 2.5 . . . . . 50146 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 50146 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name BRD4-BD2_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' . . . 50146 1 2 '3D CBCA(CO)NH' . . . 50146 1 3 '3D HNCO' . . . 50146 1 4 '3D HNCACB' . . . 50146 1 5 '3D HN(CO)CA' . . . 50146 1 6 '3D 1H-15N NOESY' . . . 50146 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 12 12 LEU H H 1 8.396 0.004 . 1 . . 41 . . 12 LEU H . 50146 1 2 . 1 . 1 12 12 LEU CA C 13 58.583 . . 1 . . 221 . . 12 LEU CA . 50146 1 3 . 1 . 1 12 12 LEU N N 15 121.322 0.037 . 1 . . 42 . . 12 LEU N . 50146 1 4 . 1 . 1 13 13 LYS H H 1 8.132 0.003 . 1 . . 9 . . 13 LYS H . 50146 1 5 . 1 . 1 13 13 LYS CA C 13 60.303 0.028 . 1 . . 201 . . 13 LYS CA . 50146 1 6 . 1 . 1 13 13 LYS CB C 13 31.996 0.054 . 1 . . 202 . . 13 LYS CB . 50146 1 7 . 1 . 1 13 13 LYS N N 15 123.289 0.018 . 1 . . 10 . . 13 LYS N . 50146 1 8 . 1 . 1 14 14 CYS H H 1 8.052 0.005 . 1 . . 146 . . 14 CYS H . 50146 1 9 . 1 . 1 14 14 CYS CA C 13 62.808 0.074 . 1 . . 293 . . 14 CYS CA . 50146 1 10 . 1 . 1 14 14 CYS CB C 13 26.187 0.083 . 1 . . 294 . . 14 CYS CB . 50146 1 11 . 1 . 1 14 14 CYS N N 15 121.057 0.029 . 1 . . 147 . . 14 CYS N . 50146 1 12 . 1 . 1 15 15 CYS H H 1 8.127 0.003 . 1 . . 183 . . 15 CYS H . 50146 1 13 . 1 . 1 15 15 CYS CA C 13 64.996 0.033 . 1 . . 327 . . 15 CYS CA . 50146 1 14 . 1 . 1 15 15 CYS CB C 13 25.234 0.028 . 1 . . 328 . . 15 CYS CB . 50146 1 15 . 1 . 1 15 15 CYS N N 15 119.168 0.034 . 1 . . 184 . . 15 CYS N . 50146 1 16 . 1 . 1 16 16 SER H H 1 7.827 0.008 . 1 . . 112 . . 16 SER H . 50146 1 17 . 1 . 1 16 16 SER CA C 13 62.463 0.059 . 1 . . 340 . . 16 SER CA . 50146 1 18 . 1 . 1 16 16 SER N N 15 114.342 0.023 . 1 . . 113 . . 16 SER N . 50146 1 19 . 1 . 1 17 17 GLY H H 1 7.815 0.005 . 1 . . 89 . . 17 GLY H . 50146 1 20 . 1 . 1 17 17 GLY CA C 13 47.395 0.012 . 1 . . 256 . . 17 GLY CA . 50146 1 21 . 1 . 1 17 17 GLY N N 15 108.896 0.025 . 1 . . 90 . . 17 GLY N . 50146 1 22 . 1 . 1 18 18 ILE H H 1 8.281 0.004 . 1 . . 31 . . 18 ILE H . 50146 1 23 . 1 . 1 18 18 ILE CA C 13 66.101 0.095 . 1 . . 216 . . 18 ILE CA . 50146 1 24 . 1 . 1 18 18 ILE CB C 13 38.377 0.049 . 1 . . 217 . . 18 ILE CB . 50146 1 25 . 1 . 1 18 18 ILE N N 15 124.985 0.039 . 1 . . 32 . . 18 ILE N . 50146 1 26 . 1 . 1 19 19 LEU H H 1 8.319 0.003 . 1 . . 161 . . 19 LEU H . 50146 1 27 . 1 . 1 19 19 LEU CA C 13 57.916 0.037 . 1 . . 307 . . 19 LEU CA . 50146 1 28 . 1 . 1 19 19 LEU CB C 13 42.239 0.011 . 1 . . 308 . . 19 LEU CB . 50146 1 29 . 1 . 1 19 19 LEU N N 15 121.056 0.017 . 1 . . 162 . . 19 LEU N . 50146 1 30 . 1 . 1 20 20 LYS H H 1 8.335 0.006 . 1 . . 103 . . 20 LYS H . 50146 1 31 . 1 . 1 20 20 LYS CA C 13 60.448 0.049 . 1 . . 266 . . 20 LYS CA . 50146 1 32 . 1 . 1 20 20 LYS CB C 13 32.638 0.01 . 1 . . 267 . . 20 LYS CB . 50146 1 33 . 1 . 1 20 20 LYS N N 15 117.751 0.041 . 1 . . 104 . . 20 LYS N . 50146 1 34 . 1 . 1 21 21 GLU H H 1 7.919 0.004 . 1 . . 99 . . 21 GLU H . 50146 1 35 . 1 . 1 21 21 GLU CA C 13 59.170 0.018 . 1 . . 262 . . 21 GLU CA . 50146 1 36 . 1 . 1 21 21 GLU CB C 13 28.163 0.024 . 1 . . 263 . . 21 GLU CB . 50146 1 37 . 1 . 1 21 21 GLU N N 15 120.266 0.027 . 1 . . 100 . . 21 GLU N . 50146 1 38 . 1 . 1 22 22 MET H H 1 8.300 0.004 . 1 . . 108 . . 22 MET H . 50146 1 39 . 1 . 1 22 22 MET CA C 13 60.309 0.032 . 1 . . 268 . . 22 MET CA . 50146 1 40 . 1 . 1 22 22 MET CB C 13 34.530 0.02 . 1 . . 269 . . 22 MET CB . 50146 1 41 . 1 . 1 22 22 MET N N 15 118.156 0.054 . 1 . . 109 . . 22 MET N . 50146 1 42 . 1 . 1 23 23 PHE H H 1 7.824 0.005 . 1 . . 130 . . 23 PHE H . 50146 1 43 . 1 . 1 23 23 PHE CA C 13 60.522 0.019 . 1 . . 280 . . 23 PHE CA . 50146 1 44 . 1 . 1 23 23 PHE CB C 13 41.066 0.001 . 1 . . 281 . . 23 PHE CB . 50146 1 45 . 1 . 1 23 23 PHE N N 15 116.970 0.042 . 1 . . 131 . . 23 PHE N . 50146 1 46 . 1 . 1 24 24 ALA H H 1 8.071 0.005 . 1 . . 25 . . 24 ALA H . 50146 1 47 . 1 . 1 24 24 ALA CA C 13 53.201 . . 1 . . 212 . . 24 ALA CA . 50146 1 48 . 1 . 1 24 24 ALA CB C 13 20.186 . . 1 . . 213 . . 24 ALA CB . 50146 1 49 . 1 . 1 24 24 ALA N N 15 123.872 0.013 . 1 . . 26 . . 24 ALA N . 50146 1 50 . 1 . 1 27 27 HIS H H 1 7.050 0.005 . 1 . . 77 . . 27 HIS H . 50146 1 51 . 1 . 1 27 27 HIS CA C 13 54.484 0.017 . 1 . . 244 . . 27 HIS CA . 50146 1 52 . 1 . 1 27 27 HIS CB C 13 31.391 0.015 . 1 . . 245 . . 27 HIS CB . 50146 1 53 . 1 . 1 27 27 HIS N N 15 115.777 0.029 . 1 . . 78 . . 27 HIS N . 50146 1 54 . 1 . 1 28 28 ALA H H 1 7.652 0.004 . 1 . . 122 . . 28 ALA H . 50146 1 55 . 1 . 1 28 28 ALA CA C 13 55.898 0.016 . 1 . . 276 . . 28 ALA CA . 50146 1 56 . 1 . 1 28 28 ALA CB C 13 19.543 0.016 . 1 . . 277 . . 28 ALA CB . 50146 1 57 . 1 . 1 28 28 ALA N N 15 122.328 0.018 . 1 . . 123 . . 28 ALA N . 50146 1 58 . 1 . 1 29 29 ALA H H 1 8.530 0.005 . 1 . . 53 . . 29 ALA H . 50146 1 59 . 1 . 1 29 29 ALA CA C 13 54.849 0.044 . 1 . . 229 . . 29 ALA CA . 50146 1 60 . 1 . 1 29 29 ALA CB C 13 18.767 0.067 . 1 . . 230 . . 29 ALA CB . 50146 1 61 . 1 . 1 29 29 ALA N N 15 116.999 0.024 . 1 . . 54 . . 29 ALA N . 50146 1 62 . 1 . 1 30 30 TYR H H 1 7.026 0.007 . 1 . . 7 . . 30 TYR H . 50146 1 63 . 1 . 1 30 30 TYR CA C 13 54.733 0.032 . 1 . . 199 . . 30 TYR CA . 50146 1 64 . 1 . 1 30 30 TYR CB C 13 38.941 0.015 . 1 . . 200 . . 30 TYR CB . 50146 1 65 . 1 . 1 30 30 TYR N N 15 110.663 0.011 . 1 . . 8 . . 30 TYR N . 50146 1 66 . 1 . 1 31 31 ALA H H 1 7.935 0.004 . 1 . . 144 . . 31 ALA H . 50146 1 67 . 1 . 1 31 31 ALA CA C 13 52.408 0.032 . 1 . . 291 . . 31 ALA CA . 50146 1 68 . 1 . 1 31 31 ALA CB C 13 22.331 0.034 . 1 . . 292 . . 31 ALA CB . 50146 1 69 . 1 . 1 31 31 ALA N N 15 119.534 0.016 . 1 . . 145 . . 31 ALA N . 50146 1 70 . 1 . 1 32 32 TRP H H 1 6.859 0.008 . 1 . . 47 . . 32 TRP H . 50146 1 71 . 1 . 1 32 32 TRP CA C 13 59.159 . . 1 . . 226 . . 32 TRP CA . 50146 1 72 . 1 . 1 32 32 TRP CB C 13 27.469 . . 1 . . 227 . . 32 TRP CB . 50146 1 73 . 1 . 1 32 32 TRP N N 15 114.697 0.014 . 1 . . 48 . . 32 TRP N . 50146 1 74 . 1 . 1 34 34 PHE H H 1 7.632 0.005 . 1 . . 79 . . 34 PHE H . 50146 1 75 . 1 . 1 34 34 PHE CA C 13 57.423 0.037 . 1 . . 246 . . 34 PHE CA . 50146 1 76 . 1 . 1 34 34 PHE CB C 13 38.266 0.006 . 1 . . 247 . . 34 PHE CB . 50146 1 77 . 1 . 1 34 34 PHE N N 15 113.564 0.023 . 1 . . 80 . . 34 PHE N . 50146 1 78 . 1 . 1 35 35 TYR H H 1 7.307 0.007 . 1 . . 87 . . 35 TYR H . 50146 1 79 . 1 . 1 35 35 TYR CA C 13 58.025 0.023 . 1 . . 254 . . 35 TYR CA . 50146 1 80 . 1 . 1 35 35 TYR CB C 13 38.411 0.022 . 1 . . 255 . . 35 TYR CB . 50146 1 81 . 1 . 1 35 35 TYR N N 15 117.610 0.027 . 1 . . 88 . . 35 TYR N . 50146 1 82 . 1 . 1 36 36 LYS H H 1 7.824 0.003 . 1 . . 5 . . 36 LYS H . 50146 1 83 . 1 . 1 36 36 LYS CA C 13 53.417 . . 1 . . 197 . . 36 LYS CA . 50146 1 84 . 1 . 1 36 36 LYS CB C 13 33.796 . . 1 . . 198 . . 36 LYS CB . 50146 1 85 . 1 . 1 36 36 LYS N N 15 115.404 0.013 . 1 . . 6 . . 36 LYS N . 50146 1 86 . 1 . 1 38 38 VAL H H 1 8.446 0.005 . 1 . . 83 . . 38 VAL H . 50146 1 87 . 1 . 1 38 38 VAL CA C 13 64.161 0.081 . 1 . . 250 . . 38 VAL CA . 50146 1 88 . 1 . 1 38 38 VAL CB C 13 32.031 0.05 . 1 . . 251 . . 38 VAL CB . 50146 1 89 . 1 . 1 38 38 VAL N N 15 125.219 0.047 . 1 . . 84 . . 38 VAL N . 50146 1 90 . 1 . 1 39 39 ASP H H 1 8.443 0.004 . 1 . . 35 . . 39 ASP H . 50146 1 91 . 1 . 1 39 39 ASP CB C 13 39.697 0.001 . 1 . . 220 . . 39 ASP CB . 50146 1 92 . 1 . 1 39 39 ASP N N 15 128.943 0.03 . 1 . . 36 . . 39 ASP N . 50146 1 93 . 1 . 1 40 40 VAL H H 1 7.622 0.006 . 1 . . 189 . . 40 VAL H . 50146 1 94 . 1 . 1 40 40 VAL CA C 13 65.019 0.019 . 1 . . 331 . . 40 VAL CA . 50146 1 95 . 1 . 1 40 40 VAL CB C 13 31.253 0.014 . 1 . . 332 . . 40 VAL CB . 50146 1 96 . 1 . 1 40 40 VAL N N 15 119.539 0.007 . 1 . . 190 . . 40 VAL N . 50146 1 97 . 1 . 1 41 41 GLU H H 1 8.227 0.004 . 1 . . 132 . . 41 GLU H . 50146 1 98 . 1 . 1 41 41 GLU CA C 13 58.326 . . 1 . . 282 . . 41 GLU CA . 50146 1 99 . 1 . 1 41 41 GLU CB C 13 29.550 0.038 . 1 . . 283 . . 41 GLU CB . 50146 1 100 . 1 . 1 41 41 GLU N N 15 119.314 0.017 . 1 . . 133 . . 41 GLU N . 50146 1 101 . 1 . 1 42 42 ALA H H 1 7.746 0.006 . 1 . . 101 . . 42 ALA H . 50146 1 102 . 1 . 1 42 42 ALA CA C 13 53.900 0.065 . 1 . . 264 . . 42 ALA CA . 50146 1 103 . 1 . 1 42 42 ALA CB C 13 18.909 0.008 . 1 . . 265 . . 42 ALA CB . 50146 1 104 . 1 . 1 42 42 ALA N N 15 123.146 0.014 . 1 . . 102 . . 42 ALA N . 50146 1 105 . 1 . 1 43 43 LEU H H 1 7.862 0.007 . 1 . . 128 . . 43 LEU H . 50146 1 106 . 1 . 1 43 43 LEU CA C 13 55.473 0.081 . 1 . . 352 . . 43 LEU CA . 50146 1 107 . 1 . 1 43 43 LEU CB C 13 42.933 . . 1 . . 353 . . 43 LEU CB . 50146 1 108 . 1 . 1 43 43 LEU N N 15 116.044 0.05 . 1 . . 129 . . 43 LEU N . 50146 1 109 . 1 . 1 44 44 GLY H H 1 7.926 0.009 . 1 . . 21 . . 44 GLY H . 50146 1 110 . 1 . 1 44 44 GLY CA C 13 46.480 0.003 . 1 . . 209 . . 44 GLY CA . 50146 1 111 . 1 . 1 44 44 GLY N N 15 109.959 0.041 . 1 . . 22 . . 44 GLY N . 50146 1 112 . 1 . 1 45 45 LEU H H 1 7.802 0.003 . 1 . . 341 . . 45 LEU H . 50146 1 113 . 1 . 1 45 45 LEU CA C 13 52.856 . . 1 . . 343 . . 45 LEU CA . 50146 1 114 . 1 . 1 45 45 LEU CB C 13 40.791 . . 1 . . 346 . . 45 LEU CB . 50146 1 115 . 1 . 1 45 45 LEU N N 15 119.803 0.018 . 1 . . 342 . . 45 LEU N . 50146 1 116 . 1 . 1 47 47 ASP H H 1 8.422 0.009 . 1 . . 19 . . 47 ASP H . 50146 1 117 . 1 . 1 47 47 ASP CA C 13 53.205 0.041 . 1 . . 207 . . 47 ASP CA . 50146 1 118 . 1 . 1 47 47 ASP CB C 13 40.578 0.045 . 1 . . 208 . . 47 ASP CB . 50146 1 119 . 1 . 1 47 47 ASP N N 15 116.895 0.032 . 1 . . 20 . . 47 ASP N . 50146 1 120 . 1 . 1 48 48 TYR H H 1 7.728 0.006 . 1 . . 85 . . 48 TYR H . 50146 1 121 . 1 . 1 48 48 TYR CA C 13 63.421 0.043 . 1 . . 252 . . 48 TYR CA . 50146 1 122 . 1 . 1 48 48 TYR CB C 13 39.778 0.067 . 1 . . 253 . . 48 TYR CB . 50146 1 123 . 1 . 1 48 48 TYR N N 15 123.638 0.041 . 1 . . 86 . . 48 TYR N . 50146 1 124 . 1 . 1 49 49 CYS H H 1 8.466 0.005 . 1 . . 171 . . 49 CYS H . 50146 1 125 . 1 . 1 49 49 CYS CA C 13 60.280 0.029 . 1 . . 316 . . 49 CYS CA . 50146 1 126 . 1 . 1 49 49 CYS CB C 13 26.964 0.061 . 1 . . 315 . . 49 CYS CB . 50146 1 127 . 1 . 1 49 49 CYS N N 15 112.982 0.021 . 1 . . 172 . . 49 CYS N . 50146 1 128 . 1 . 1 50 50 ASP H H 1 7.425 0.005 . 1 . . 55 . . 50 ASP H . 50146 1 129 . 1 . 1 50 50 ASP CA C 13 55.906 0.005 . 1 . . 231 . . 50 ASP CA . 50146 1 130 . 1 . 1 50 50 ASP CB C 13 41.116 0.004 . 1 . . 232 . . 50 ASP CB . 50146 1 131 . 1 . 1 50 50 ASP N N 15 118.546 0.02 . 1 . . 56 . . 50 ASP N . 50146 1 132 . 1 . 1 51 51 ILE H H 1 7.183 0.007 . 1 . . 1 . . 51 ILE H . 50146 1 133 . 1 . 1 51 51 ILE CA C 13 62.209 0.034 . 1 . . 193 . . 51 ILE CA . 50146 1 134 . 1 . 1 51 51 ILE CB C 13 39.982 . . 1 . . 194 . . 51 ILE CB . 50146 1 135 . 1 . 1 51 51 ILE N N 15 118.895 0.014 . 1 . . 2 . . 51 ILE N . 50146 1 136 . 1 . 1 52 52 ILE H H 1 8.494 0.006 . 1 . . 11 . . 52 ILE H . 50146 1 137 . 1 . 1 52 52 ILE CA C 13 57.016 0.0 . 1 . . 364 . . 52 ILE CA . 50146 1 138 . 1 . 1 52 52 ILE N N 15 122.236 0.027 . 1 . . 12 . . 52 ILE N . 50146 1 139 . 1 . 1 53 53 LYS H H 1 7.718 0.002 . 1 . . 365 . . 53 LYS H . 50146 1 140 . 1 . 1 53 53 LYS CA C 13 56.293 0.041 . 1 . . 367 . . 53 LYS CA . 50146 1 141 . 1 . 1 53 53 LYS N N 15 123.404 0.009 . 1 . . 366 . . 53 LYS N . 50146 1 142 . 1 . 1 54 54 HIS H H 1 8.225 0.008 . 1 . . 138 . . 54 HIS H . 50146 1 143 . 1 . 1 54 54 HIS CA C 13 52.298 . . 1 . . 368 . . 54 HIS CA . 50146 1 144 . 1 . 1 54 54 HIS CB C 13 30.150 . . 1 . . 286 . . 54 HIS CB . 50146 1 145 . 1 . 1 54 54 HIS N N 15 116.838 0.066 . 1 . . 139 . . 54 HIS N . 50146 1 146 . 1 . 1 56 56 MET H H 1 8.261 0.004 . 1 . . 169 . . 56 MET H . 50146 1 147 . 1 . 1 56 56 MET CA C 13 53.898 0.013 . 1 . . 313 . . 56 MET CA . 50146 1 148 . 1 . 1 56 56 MET CB C 13 32.009 0.024 . 1 . . 314 . . 56 MET CB . 50146 1 149 . 1 . 1 56 56 MET N N 15 119.054 0.048 . 1 . . 170 . . 56 MET N . 50146 1 150 . 1 . 1 57 57 ASP H H 1 7.213 0.005 . 1 . . 13 . . 57 ASP H . 50146 1 151 . 1 . 1 57 57 ASP CA C 13 53.617 0.024 . 1 . . 203 . . 57 ASP CA . 50146 1 152 . 1 . 1 57 57 ASP CB C 13 44.590 0.046 . 1 . . 204 . . 57 ASP CB . 50146 1 153 . 1 . 1 57 57 ASP N N 15 119.655 0.04 . 1 . . 14 . . 57 ASP N . 50146 1 154 . 1 . 1 58 58 MET H H 1 8.977 0.004 . 1 . . 15 . . 58 MET H . 50146 1 155 . 1 . 1 58 58 MET CA C 13 60.812 0.017 . 1 . . 205 . . 58 MET CA . 50146 1 156 . 1 . 1 58 58 MET CB C 13 35.444 0.06 . 1 . . 206 . . 58 MET CB . 50146 1 157 . 1 . 1 58 58 MET N N 15 117.798 0.051 . 1 . . 16 . . 58 MET N . 50146 1 158 . 1 . 1 59 59 SER H H 1 8.810 0.006 . 1 . . 177 . . 59 SER H . 50146 1 159 . 1 . 1 59 59 SER CA C 13 63.649 0.049 . 1 . . 321 . . 59 SER CA . 50146 1 160 . 1 . 1 59 59 SER CB C 13 62.437 0.026 . 1 . . 322 . . 59 SER CB . 50146 1 161 . 1 . 1 59 59 SER N N 15 119.472 0.053 . 1 . . 178 . . 59 SER N . 50146 1 162 . 1 . 1 60 60 THR H H 1 8.395 0.008 . 1 . . 43 . . 60 THR H . 50146 1 163 . 1 . 1 60 60 THR CA C 13 67.060 . . 1 . . 222 . . 60 THR CA . 50146 1 164 . 1 . 1 60 60 THR CB C 13 67.682 0.071 . 1 . . 223 . . 60 THR CB . 50146 1 165 . 1 . 1 60 60 THR N N 15 126.271 0.034 . 1 . . 44 . . 60 THR N . 50146 1 166 . 1 . 1 61 61 ILE H H 1 7.679 0.002 . 1 . . 23 . . 61 ILE H . 50146 1 167 . 1 . 1 61 61 ILE CA C 13 65.308 0.078 . 1 . . 210 . . 61 ILE CA . 50146 1 168 . 1 . 1 61 61 ILE CB C 13 38.605 0.075 . 1 . . 211 . . 61 ILE CB . 50146 1 169 . 1 . 1 61 61 ILE N N 15 123.200 0.021 . 1 . . 24 . . 61 ILE N . 50146 1 170 . 1 . 1 62 62 LYS H H 1 8.472 0.005 . 1 . . 57 . . 62 LYS H . 50146 1 171 . 1 . 1 62 62 LYS CB C 13 33.377 0.007 . 1 . . 234 . . 62 LYS CB . 50146 1 172 . 1 . 1 62 62 LYS N N 15 120.471 0.021 . 1 . . 58 . . 62 LYS N . 50146 1 173 . 1 . 1 63 63 SER H H 1 8.213 0.003 . 1 . . 118 . . 63 SER H . 50146 1 174 . 1 . 1 63 63 SER CB C 13 62.795 0.095 . 1 . . 275 . . 63 SER CB . 50146 1 175 . 1 . 1 63 63 SER N N 15 114.679 0.022 . 1 . . 119 . . 63 SER N . 50146 1 176 . 1 . 1 64 64 LYS H H 1 8.374 0.004 . 1 . . 354 . . 64 LYS H . 50146 1 177 . 1 . 1 64 64 LYS CA C 13 60.615 0.03 . 1 . . 356 . . 64 LYS CA . 50146 1 178 . 1 . 1 64 64 LYS CB C 13 31.999 0.036 . 1 . . 357 . . 64 LYS CB . 50146 1 179 . 1 . 1 64 64 LYS N N 15 123.776 0.017 . 1 . . 355 . . 64 LYS N . 50146 1 180 . 1 . 1 65 65 LEU H H 1 8.766 0.003 . 1 . . 33 . . 65 LEU H . 50146 1 181 . 1 . 1 65 65 LEU CA C 13 58.355 0.018 . 1 . . 218 . . 65 LEU CA . 50146 1 182 . 1 . 1 65 65 LEU CB C 13 42.820 0.067 . 1 . . 219 . . 65 LEU CB . 50146 1 183 . 1 . 1 65 65 LEU N N 15 121.280 0.011 . 1 . . 34 . . 65 LEU N . 50146 1 184 . 1 . 1 66 66 GLU H H 1 8.671 0.005 . 1 . . 3 . . 66 GLU H . 50146 1 185 . 1 . 1 66 66 GLU CA C 13 59.377 0.024 . 1 . . 195 . . 66 GLU CA . 50146 1 186 . 1 . 1 66 66 GLU CB C 13 29.145 0.05 . 1 . . 196 . . 66 GLU CB . 50146 1 187 . 1 . 1 66 66 GLU N N 15 121.019 0.015 . 1 . . 4 . . 66 GLU N . 50146 1 188 . 1 . 1 67 67 ALA H H 1 7.833 0.005 . 1 . . 136 . . 67 ALA H . 50146 1 189 . 1 . 1 67 67 ALA CA C 13 51.966 0.028 . 1 . . 284 . . 67 ALA CA . 50146 1 190 . 1 . 1 67 67 ALA CB C 13 18.917 0.015 . 1 . . 285 . . 67 ALA CB . 50146 1 191 . 1 . 1 67 67 ALA N N 15 119.763 0.009 . 1 . . 137 . . 67 ALA N . 50146 1 192 . 1 . 1 68 68 ARG H H 1 7.885 0.005 . 1 . . 110 . . 68 ARG H . 50146 1 193 . 1 . 1 68 68 ARG CA C 13 57.054 0.015 . 1 . . 270 . . 68 ARG CA . 50146 1 194 . 1 . 1 68 68 ARG CB C 13 26.115 0.039 . 1 . . 271 . . 68 ARG CB . 50146 1 195 . 1 . 1 68 68 ARG N N 15 114.697 0.022 . 1 . . 111 . . 68 ARG N . 50146 1 196 . 1 . 1 69 69 GLU H H 1 8.438 0.004 . 1 . . 95 . . 69 GLU H . 50146 1 197 . 1 . 1 69 69 GLU CA C 13 57.512 0.006 . 1 . . 259 . . 69 GLU CA . 50146 1 198 . 1 . 1 69 69 GLU CB C 13 30.302 0.014 . 1 . . 260 . . 69 GLU CB . 50146 1 199 . 1 . 1 69 69 GLU N N 15 115.363 0.015 . 1 . . 96 . . 69 GLU N . 50146 1 200 . 1 . 1 70 70 TYR H H 1 7.303 0.007 . 1 . . 159 . . 70 TYR H . 50146 1 201 . 1 . 1 70 70 TYR CA C 13 57.266 0.012 . 1 . . 305 . . 70 TYR CA . 50146 1 202 . 1 . 1 70 70 TYR CB C 13 38.683 0.003 . 1 . . 306 . . 70 TYR CB . 50146 1 203 . 1 . 1 70 70 TYR N N 15 115.852 0.015 . 1 . . 160 . . 70 TYR N . 50146 1 204 . 1 . 1 71 71 ARG H H 1 9.603 0.004 . 1 . . 191 . . 71 ARG H . 50146 1 205 . 1 . 1 71 71 ARG CA C 13 57.724 0.011 . 1 . . 333 . . 71 ARG CA . 50146 1 206 . 1 . 1 71 71 ARG CB C 13 31.058 0.058 . 1 . . 334 . . 71 ARG CB . 50146 1 207 . 1 . 1 71 71 ARG N N 15 123.496 0.023 . 1 . . 192 . . 71 ARG N . 50146 1 208 . 1 . 1 72 72 ASP H H 1 7.512 0.005 . 1 . . 336 . . 72 ASP H . 50146 1 209 . 1 . 1 72 72 ASP CA C 13 52.740 0.043 . 1 . . 338 . . 72 ASP CA . 50146 1 210 . 1 . 1 72 72 ASP CB C 13 42.467 0.005 . 1 . . 339 . . 72 ASP CB . 50146 1 211 . 1 . 1 72 72 ASP N N 15 111.011 0.014 . 1 . . 337 . . 72 ASP N . 50146 1 212 . 1 . 1 73 73 ALA H H 1 9.035 0.005 . 1 . . 142 . . 73 ALA H . 50146 1 213 . 1 . 1 73 73 ALA CA C 13 54.506 0.0 . 1 . . 289 . . 73 ALA CA . 50146 1 214 . 1 . 1 73 73 ALA CB C 13 19.976 0.01 . 1 . . 290 . . 73 ALA CB . 50146 1 215 . 1 . 1 73 73 ALA N N 15 118.927 0.03 . 1 . . 143 . . 73 ALA N . 50146 1 216 . 1 . 1 74 74 GLN H H 1 8.458 0.005 . 1 . . 65 . . 74 GLN H . 50146 1 217 . 1 . 1 74 74 GLN CA C 13 59.283 0.076 . 1 . . 237 . . 74 GLN CA . 50146 1 218 . 1 . 1 74 74 GLN CB C 13 27.279 0.08 . 1 . . 238 . . 74 GLN CB . 50146 1 219 . 1 . 1 74 74 GLN N N 15 118.284 0.022 . 1 . . 66 . . 74 GLN N . 50146 1 220 . 1 . 1 75 75 GLU H H 1 8.389 0.005 . 1 . . 116 . . 75 GLU H . 50146 1 221 . 1 . 1 75 75 GLU CA C 13 59.813 0.03 . 1 . . 272 . . 75 GLU CA . 50146 1 222 . 1 . 1 75 75 GLU CB C 13 30.987 0.008 . 1 . . 273 . . 75 GLU CB . 50146 1 223 . 1 . 1 75 75 GLU N N 15 122.011 0.067 . 1 . . 117 . . 75 GLU N . 50146 1 224 . 1 . 1 76 76 PHE H H 1 6.827 0.006 . 1 . . 163 . . 76 PHE H . 50146 1 225 . 1 . 1 76 76 PHE CA C 13 60.308 0.022 . 1 . . 309 . . 76 PHE CA . 50146 1 226 . 1 . 1 76 76 PHE CB C 13 38.456 0.032 . 1 . . 310 . . 76 PHE CB . 50146 1 227 . 1 . 1 76 76 PHE N N 15 120.809 0.022 . 1 . . 164 . . 76 PHE N . 50146 1 228 . 1 . 1 77 77 GLY H H 1 8.866 0.006 . 1 . . 69 . . 77 GLY H . 50146 1 229 . 1 . 1 77 77 GLY CA C 13 47.232 0.057 . 1 . . 239 . . 77 GLY CA . 50146 1 230 . 1 . 1 77 77 GLY N N 15 106.627 0.058 . 1 . . 70 . . 77 GLY N . 50146 1 231 . 1 . 1 78 78 ALA H H 1 7.996 0.003 . 1 . . 151 . . 78 ALA H . 50146 1 232 . 1 . 1 78 78 ALA CA C 13 54.968 0.021 . 1 . . 299 . . 78 ALA CA . 50146 1 233 . 1 . 1 78 78 ALA CB C 13 17.852 0.008 . 1 . . 300 . . 78 ALA CB . 50146 1 234 . 1 . 1 78 78 ALA N N 15 121.705 0.011 . 1 . . 152 . . 78 ALA N . 50146 1 235 . 1 . 1 79 79 ASP H H 1 7.127 0.006 . 1 . . 148 . . 79 ASP H . 50146 1 236 . 1 . 1 79 79 ASP CA C 13 56.762 0.042 . 1 . . 296 . . 79 ASP CA . 50146 1 237 . 1 . 1 79 79 ASP CB C 13 39.491 0.004 . 1 . . 295 . . 79 ASP CB . 50146 1 238 . 1 . 1 79 79 ASP N N 15 120.700 0.022 . 1 . . 149 . . 79 ASP N . 50146 1 239 . 1 . 1 80 80 VAL H H 1 7.249 0.005 . 1 . . 157 . . 80 VAL H . 50146 1 240 . 1 . 1 80 80 VAL CA C 13 66.558 0.033 . 1 . . 303 . . 80 VAL CA . 50146 1 241 . 1 . 1 80 80 VAL CB C 13 30.954 . . 1 . . 304 . . 80 VAL CB . 50146 1 242 . 1 . 1 80 80 VAL N N 15 120.036 0.02 . 1 . . 158 . . 80 VAL N . 50146 1 243 . 1 . 1 81 81 ARG H H 1 8.045 0.005 . 1 . . 91 . . 81 ARG H . 50146 1 244 . 1 . 1 81 81 ARG CA C 13 60.744 . . 1 . . 257 . . 81 ARG CA . 50146 1 245 . 1 . 1 81 81 ARG CB C 13 29.341 . . 1 . . 258 . . 81 ARG CB . 50146 1 246 . 1 . 1 81 81 ARG N N 15 115.420 0.028 . 1 . . 92 . . 81 ARG N . 50146 1 247 . 1 . 1 82 82 LEU H H 1 7.859 . . 1 . . 134 . . 82 LEU H . 50146 1 248 . 1 . 1 82 82 LEU N N 15 123.722 . . 1 . . 135 . . 82 LEU N . 50146 1 249 . 1 . 1 83 83 MET H H 1 7.270 0.003 . 1 . . 71 . . 83 MET H . 50146 1 250 . 1 . 1 83 83 MET CA C 13 59.460 . . 1 . . 240 . . 83 MET CA . 50146 1 251 . 1 . 1 83 83 MET CB C 13 33.628 . . 1 . . 241 . . 83 MET CB . 50146 1 252 . 1 . 1 83 83 MET N N 15 117.811 0.013 . 1 . . 72 . . 83 MET N . 50146 1 253 . 1 . 1 84 84 PHE H H 1 6.965 0.003 . 1 . . 153 . . 84 PHE H . 50146 1 254 . 1 . 1 84 84 PHE CA C 13 60.650 . . 1 . . 369 . . 84 PHE CA . 50146 1 255 . 1 . 1 84 84 PHE N N 15 116.932 0.01 . 1 . . 154 . . 84 PHE N . 50146 1 256 . 1 . 1 85 85 SER H H 1 9.017 . . 1 . . 370 . . 85 SER H . 50146 1 257 . 1 . 1 85 85 SER N N 15 115.920 . . 1 . . 371 . . 85 SER N . 50146 1 258 . 1 . 1 86 86 ASN H H 1 8.804 . . 1 . . 372 . . 86 ASN H . 50146 1 259 . 1 . 1 86 86 ASN N N 15 119.424 . . 1 . . 373 . . 86 ASN N . 50146 1 260 . 1 . 1 87 87 CYS H H 1 7.012 0.005 . 1 . . 73 . . 87 CYS H . 50146 1 261 . 1 . 1 87 87 CYS CA C 13 62.440 . . 1 . . 242 . . 87 CYS CA . 50146 1 262 . 1 . 1 87 87 CYS CB C 13 25.818 . . 1 . . 243 . . 87 CYS CB . 50146 1 263 . 1 . 1 87 87 CYS N N 15 120.506 0.02 . 1 . . 74 . . 87 CYS N . 50146 1 264 . 1 . 1 88 88 TYR H H 1 7.880 . . 1 . . 63 . . 88 TYR H . 50146 1 265 . 1 . 1 88 88 TYR N N 15 117.560 . . 1 . . 64 . . 88 TYR N . 50146 1 266 . 1 . 1 91 91 ASN H H 1 7.452 0.006 . 1 . . 51 . . 91 ASN H . 50146 1 267 . 1 . 1 91 91 ASN N N 15 113.419 0.027 . 1 . . 52 . . 91 ASN N . 50146 1 268 . 1 . 1 94 94 ASP H H 1 8.246 0.005 . 1 . . 126 . . 94 ASP H . 50146 1 269 . 1 . 1 94 94 ASP CA C 13 53.048 0.046 . 1 . . 278 . . 94 ASP CA . 50146 1 270 . 1 . 1 94 94 ASP CB C 13 39.956 0.028 . 1 . . 279 . . 94 ASP CB . 50146 1 271 . 1 . 1 94 94 ASP N N 15 113.906 0.119 . 1 . . 127 . . 94 ASP N . 50146 1 272 . 1 . 1 95 95 HIS H H 1 7.956 0.009 . 1 . . 173 . . 95 HIS H . 50146 1 273 . 1 . 1 95 95 HIS CA C 13 58.725 0.051 . 1 . . 318 . . 95 HIS CA . 50146 1 274 . 1 . 1 95 95 HIS CB C 13 32.907 0.005 . 1 . . 317 . . 95 HIS CB . 50146 1 275 . 1 . 1 95 95 HIS N N 15 122.719 0.036 . 1 . . 174 . . 95 HIS N . 50146 1 276 . 1 . 1 96 96 GLU H H 1 9.108 0.005 . 1 . . 29 . . 96 GLU H . 50146 1 277 . 1 . 1 96 96 GLU CA C 13 59.991 . . 1 . . 214 . . 96 GLU CA . 50146 1 278 . 1 . 1 96 96 GLU CB C 13 29.586 . . 1 . . 215 . . 96 GLU CB . 50146 1 279 . 1 . 1 96 96 GLU N N 15 131.285 0.04 . 1 . . 30 . . 96 GLU N . 50146 1 280 . 1 . 1 98 98 VAL H H 1 7.421 0.005 . 1 . . 179 . . 98 VAL H . 50146 1 281 . 1 . 1 98 98 VAL CA C 13 66.739 0.066 . 1 . . 323 . . 98 VAL CA . 50146 1 282 . 1 . 1 98 98 VAL CB C 13 31.372 0.035 . 1 . . 324 . . 98 VAL CB . 50146 1 283 . 1 . 1 98 98 VAL N N 15 122.390 0.019 . 1 . . 180 . . 98 VAL N . 50146 1 284 . 1 . 1 99 99 ALA H H 1 7.124 0.01 . 1 . . 187 . . 99 ALA H . 50146 1 285 . 1 . 1 99 99 ALA CA C 13 55.102 0.043 . 1 . . 329 . . 99 ALA CA . 50146 1 286 . 1 . 1 99 99 ALA CB C 13 17.855 0.022 . 1 . . 330 . . 99 ALA CB . 50146 1 287 . 1 . 1 99 99 ALA N N 15 121.718 0.023 . 1 . . 188 . . 99 ALA N . 50146 1 288 . 1 . 1 100 100 MET H H 1 7.880 0.006 . 1 . . 165 . . 100 MET H . 50146 1 289 . 1 . 1 100 100 MET CA C 13 60.627 0.033 . 1 . . 358 . . 100 MET CA . 50146 1 290 . 1 . 1 100 100 MET CB C 13 31.876 0.029 . 1 . . 359 . . 100 MET CB . 50146 1 291 . 1 . 1 100 100 MET N N 15 118.976 0.038 . 1 . . 166 . . 100 MET N . 50146 1 292 . 1 . 1 101 101 ALA H H 1 8.673 0.004 . 1 . . 140 . . 101 ALA H . 50146 1 293 . 1 . 1 101 101 ALA CA C 13 55.490 0.069 . 1 . . 287 . . 101 ALA CA . 50146 1 294 . 1 . 1 101 101 ALA CB C 13 19.867 0.027 . 1 . . 288 . . 101 ALA CB . 50146 1 295 . 1 . 1 101 101 ALA N N 15 121.389 0.038 . 1 . . 141 . . 101 ALA N . 50146 1 296 . 1 . 1 102 102 ARG H H 1 8.263 0.011 . 1 . . 114 . . 102 ARG H . 50146 1 297 . 1 . 1 102 102 ARG N N 15 115.635 0.048 . 1 . . 115 . . 102 ARG N . 50146 1 298 . 1 . 1 103 103 LYS H H 1 7.370 . . 1 . . 67 . . 103 LYS H . 50146 1 299 . 1 . 1 103 103 LYS N N 15 118.731 . . 1 . . 68 . . 103 LYS N . 50146 1 300 . 1 . 1 113 113 ALA H H 1 7.475 0.002 . 1 . . 61 . . 113 ALA H . 50146 1 301 . 1 . 1 113 113 ALA CA C 13 53.674 . . 1 . . 235 . . 113 ALA CA . 50146 1 302 . 1 . 1 113 113 ALA CB C 13 18.695 . . 1 . . 236 . . 113 ALA CB . 50146 1 303 . 1 . 1 113 113 ALA N N 15 117.297 0.036 . 1 . . 62 . . 113 ALA N . 50146 1 304 . 1 . 1 120 120 GLU H H 1 8.526 0.004 . 1 . . 45 . . 120 GLU H . 50146 1 305 . 1 . 1 120 120 GLU CA C 13 56.423 0.007 . 1 . . 224 . . 120 GLU CA . 50146 1 306 . 1 . 1 120 120 GLU CB C 13 30.727 0.033 . 1 . . 225 . . 120 GLU CB . 50146 1 307 . 1 . 1 120 120 GLU N N 15 121.638 0.039 . 1 . . 46 . . 120 GLU N . 50146 1 308 . 1 . 1 121 121 GLU H H 1 8.406 0.005 . 1 . . 81 . . 121 GLU H . 50146 1 309 . 1 . 1 121 121 GLU CA C 13 54.156 . . 1 . . 248 . . 121 GLU CA . 50146 1 310 . 1 . 1 121 121 GLU CB C 13 29.934 . . 1 . . 249 . . 121 GLU CB . 50146 1 311 . 1 . 1 121 121 GLU N N 15 123.806 0.014 . 1 . . 82 . . 121 GLU N . 50146 1 stop_ save_