data_53983 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53983 _Entry.Title ; Histone H2B(1-39) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-08-18 _Entry.Accession_date 2026-08-18 _Entry.Last_release_date 2026-08-18 _Entry.Original_release_date 2026-08-18 _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 'The data in this entry are for 13C/15N-labeled H2B(1-39) histone tail peptide.' _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 Alex Kowalczyk . J. . 0000-0002-3438-9689 53983 2 Emma Morrison . A. . 0000-0001-6722-7961 53983 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53983 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 76 53983 '15N chemical shifts' 35 53983 '1H chemical shifts' 35 53983 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-11-03 . original BMRB . 53983 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53978 'PAD1 citrullinated histone H3(1-44)' 53983 BMRB 53979 'Histone H4(1-33) T30Y' 53983 BMRB 53980 'PAD1 citrullinated histone H4(1-33) T30Y' 53983 BMRB 53981 'Histone H2A(1-28) F25Y' 53983 BMRB 53982 'PAD1 citrullinated histone H2A(1-28) F25Y' 53983 BMRB 53984 'PAD1 citrullinated histone H2B(1-39)' 53983 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53983 _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 ; Differential histone tail citrullination by PAD Enzymes observed via NMR spectroscopy ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _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 Alex Kowalczyk . J. . . 53983 1 2 Emma Morrison . A. . . 53983 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53983 _Assembly.ID 1 _Assembly.Name 'Histone H2B(1-39)' _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 'single polypeptide chain' _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 'Histone H2B(1-39)' 1 $entity_1 . . yes 'intrinsically disordered' no no . . . 53983 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53983 _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 ; PEPAKSAPAPKKGSKKAVTK AQKKDGKKRKRSRKESYSV ; _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 39 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . PRO . 53983 1 2 . GLU . 53983 1 3 . PRO . 53983 1 4 . ALA . 53983 1 5 . LYS . 53983 1 6 . SER . 53983 1 7 . ALA . 53983 1 8 . PRO . 53983 1 9 . ALA . 53983 1 10 . PRO . 53983 1 11 . LYS . 53983 1 12 . LYS . 53983 1 13 . GLY . 53983 1 14 . SER . 53983 1 15 . LYS . 53983 1 16 . LYS . 53983 1 17 . ALA . 53983 1 18 . VAL . 53983 1 19 . THR . 53983 1 20 . LYS . 53983 1 21 . ALA . 53983 1 22 . GLN . 53983 1 23 . LYS . 53983 1 24 . LYS . 53983 1 25 . ASP . 53983 1 26 . GLY . 53983 1 27 . LYS . 53983 1 28 . LYS . 53983 1 29 . ARG . 53983 1 30 . LYS . 53983 1 31 . ARG . 53983 1 32 . SER . 53983 1 33 . ARG . 53983 1 34 . LYS . 53983 1 35 . GLU . 53983 1 36 . SER . 53983 1 37 . TYR . 53983 1 38 . SER . 53983 1 39 . VAL . 53983 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 . PRO 1 1 53983 1 . GLU 2 2 53983 1 . PRO 3 3 53983 1 . ALA 4 4 53983 1 . LYS 5 5 53983 1 . SER 6 6 53983 1 . ALA 7 7 53983 1 . PRO 8 8 53983 1 . ALA 9 9 53983 1 . PRO 10 10 53983 1 . LYS 11 11 53983 1 . LYS 12 12 53983 1 . GLY 13 13 53983 1 . SER 14 14 53983 1 . LYS 15 15 53983 1 . LYS 16 16 53983 1 . ALA 17 17 53983 1 . VAL 18 18 53983 1 . THR 19 19 53983 1 . LYS 20 20 53983 1 . ALA 21 21 53983 1 . GLN 22 22 53983 1 . LYS 23 23 53983 1 . LYS 24 24 53983 1 . ASP 25 25 53983 1 . GLY 26 26 53983 1 . LYS 27 27 53983 1 . LYS 28 28 53983 1 . ARG 29 29 53983 1 . LYS 30 30 53983 1 . ARG 31 31 53983 1 . SER 32 32 53983 1 . ARG 33 33 53983 1 . LYS 34 34 53983 1 . GLU 35 35 53983 1 . SER 36 36 53983 1 . TYR 37 37 53983 1 . SER 38 38 53983 1 . VAL 39 39 53983 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 53983 _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 . . . . . . . . . . . . . 53983 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 53983 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET3a . . . 53983 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53983 _Sample.ID 1 _Sample.Name '13C/15N Histone H2B(1-39)' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Histone H2B(1-39)' '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 53983 1 2 MOPS 'natural abundance' . . . . . . 20 . . mM . . . . 53983 1 3 NaOH 'natural abundance' . . . . . . 7 . . mM . . . . 53983 1 4 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 53983 1 5 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 53983 1 6 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 53983 1 7 CaCl2 'natural abundance' . . . . . . 2 . . mM . . . . 53983 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 53983 _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 pH 7 . pH 53983 1 temperature 283 . K 53983 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53983 _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 . 53983 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53983 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53983 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53983 _Software.ID 3 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.5.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53983 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 53983 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'AVANCE III HD 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 53983 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53983 1 2 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53983 1 3 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53983 1 4 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53983 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 53983 _Computing_platform.ID 1 _Computing_platform.Name NMRbox _Computing_platform.Reference_ID . _Computing_platform.Site . _Computing_platform.Site_reference_ID . _Computing_platform.Details 'processing and analyzing' 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 53983 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference' _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 water protons . . . . ppm 4.916 internal indirect . . . . . . 53983 1 H 1 water protons . . . . ppm 4.916 internal direct 1 . . . . . 53983 1 N 15 water protons . . . . ppm 4.916 internal indirect . . . . . . 53983 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 53983 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Histone H2B(1-39)' _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' . . . 53983 1 2 '3D HNCACB' . . . 53983 1 3 '3D CBCA(CO)NH' . . . 53983 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 . . 53983 1 2 $software_2 . . 53983 1 3 $software_3 . . 53983 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 PRO CA C 13 62.184 0.026 . 1 . . . . . 1 PRO CA . 53983 1 2 . 1 . 1 1 1 PRO CB C 13 32.373 0.024 . 1 . . . . . 1 PRO CB . 53983 1 3 . 1 . 1 2 2 GLU H H 1 8.851 0.001 . 1 . . . . . 2 GLU H . 53983 1 4 . 1 . 1 2 2 GLU CA C 13 54.595 0.059 . 1 . . . . . 2 GLU CA . 53983 1 5 . 1 . 1 2 2 GLU CB C 13 29.437 0.000 . 1 . . . . . 2 GLU CB . 53983 1 6 . 1 . 1 2 2 GLU N N 15 121.702 0.011 . 1 . . . . . 2 GLU N . 53983 1 7 . 1 . 1 3 3 PRO CA C 13 63.047 0.065 . 1 . . . . . 3 PRO CA . 53983 1 8 . 1 . 1 3 3 PRO CB C 13 32.072 0.023 . 1 . . . . . 3 PRO CB . 53983 1 9 . 1 . 1 4 4 ALA H H 1 8.524 0.004 . 1 . . . . . 4 ALA H . 53983 1 10 . 1 . 1 4 4 ALA CA C 13 52.457 0.052 . 1 . . . . . 4 ALA CA . 53983 1 11 . 1 . 1 4 4 ALA CB C 13 19.137 0.031 . 1 . . . . . 4 ALA CB . 53983 1 12 . 1 . 1 4 4 ALA N N 15 124.808 0.022 . 1 . . . . . 4 ALA N . 53983 1 13 . 1 . 1 5 5 LYS H H 1 8.461 0.001 . 1 . . . . . 5 LYS H . 53983 1 14 . 1 . 1 5 5 LYS CA C 13 56.166 0.024 . 1 . . . . . 5 LYS CA . 53983 1 15 . 1 . 1 5 5 LYS CB C 13 33.065 0.019 . 1 . . . . . 5 LYS CB . 53983 1 16 . 1 . 1 5 5 LYS N N 15 121.317 0.015 . 1 . . . . . 5 LYS N . 53983 1 17 . 1 . 1 6 6 SER H H 1 8.350 0.001 . 1 . . . . . 6 SER H . 53983 1 18 . 1 . 1 6 6 SER CA C 13 58.083 0.070 . 1 . . . . . 6 SER CA . 53983 1 19 . 1 . 1 6 6 SER CB C 13 63.934 0.012 . 1 . . . . . 6 SER CB . 53983 1 20 . 1 . 1 6 6 SER N N 15 117.409 0.008 . 1 . . . . . 6 SER N . 53983 1 21 . 1 . 1 7 7 ALA H H 1 8.424 0.001 . 1 . . . . . 7 ALA H . 53983 1 22 . 1 . 1 7 7 ALA CA C 13 50.525 0.050 . 1 . . . . . 7 ALA CA . 53983 1 23 . 1 . 1 7 7 ALA CB C 13 18.049 0.000 . 1 . . . . . 7 ALA CB . 53983 1 24 . 1 . 1 7 7 ALA N N 15 127.413 0.014 . 1 . . . . . 7 ALA N . 53983 1 25 . 1 . 1 8 8 PRO CA C 13 62.663 0.014 . 1 . . . . . 8 PRO CA . 53983 1 26 . 1 . 1 8 8 PRO CB C 13 32.105 0.093 . 1 . . . . . 8 PRO CB . 53983 1 27 . 1 . 1 9 9 ALA H H 1 8.505 0.001 . 1 . . . . . 9 ALA H . 53983 1 28 . 1 . 1 9 9 ALA CA C 13 50.337 0.004 . 1 . . . . . 9 ALA CA . 53983 1 29 . 1 . 1 9 9 ALA CB C 13 18.002 0.000 . 1 . . . . . 9 ALA CB . 53983 1 30 . 1 . 1 9 9 ALA N N 15 126.172 0.013 . 1 . . . . . 9 ALA N . 53983 1 31 . 1 . 1 10 10 PRO CA C 13 62.758 0.013 . 1 . . . . . 10 PRO CA . 53983 1 32 . 1 . 1 10 10 PRO CB C 13 32.068 0.003 . 1 . . . . . 10 PRO CB . 53983 1 33 . 1 . 1 11 11 LYS H H 1 8.532 0.001 . 1 . . . . . 11 LYS H . 53983 1 34 . 1 . 1 11 11 LYS CA C 13 56.154 0.089 . 1 . . . . . 11 LYS CA . 53983 1 35 . 1 . 1 11 11 LYS CB C 13 32.921 0.038 . 1 . . . . . 11 LYS CB . 53983 1 36 . 1 . 1 11 11 LYS N N 15 122.443 0.007 . 1 . . . . . 11 LYS N . 53983 1 37 . 1 . 1 12 12 LYS H H 1 8.538 0.001 . 1 . . . . . 12 LYS H . 53983 1 38 . 1 . 1 12 12 LYS CA C 13 56.656 0.095 . 1 . . . . . 12 LYS CA . 53983 1 39 . 1 . 1 12 12 LYS CB C 13 32.981 0.094 . 1 . . . . . 12 LYS CB . 53983 1 40 . 1 . 1 12 12 LYS N N 15 123.852 0.012 . 1 . . . . . 12 LYS N . 53983 1 41 . 1 . 1 13 13 GLY H H 1 8.589 0.001 . 1 . . . . . 13 GLY H . 53983 1 42 . 1 . 1 13 13 GLY CA C 13 45.140 0.041 . 1 . . . . . 13 GLY CA . 53983 1 43 . 1 . 1 13 13 GLY N N 15 111.164 0.009 . 1 . . . . . 13 GLY N . 53983 1 44 . 1 . 1 14 14 SER H H 1 8.255 0.001 . 1 . . . . . 14 SER H . 53983 1 45 . 1 . 1 14 14 SER CA C 13 58.236 0.084 . 1 . . . . . 14 SER CA . 53983 1 46 . 1 . 1 14 14 SER CB C 13 63.943 0.099 . 1 . . . . . 14 SER CB . 53983 1 47 . 1 . 1 14 14 SER N N 15 115.795 0.010 . 1 . . . . . 14 SER N . 53983 1 48 . 1 . 1 15 15 LYS H H 1 8.496 0.000 . 1 . . . . . 15 LYS H . 53983 1 49 . 1 . 1 15 15 LYS CA C 13 56.433 0.130 . 1 . . . . . 15 LYS CA . 53983 1 50 . 1 . 1 15 15 LYS CB C 13 32.843 0.029 . 1 . . . . . 15 LYS CB . 53983 1 51 . 1 . 1 15 15 LYS N N 15 123.865 0.013 . 1 . . . . . 15 LYS N . 53983 1 52 . 1 . 1 16 16 LYS H H 1 8.387 0.001 . 1 . . . . . 16 LYS H . 53983 1 53 . 1 . 1 16 16 LYS CA C 13 56.203 0.030 . 1 . . . . . 16 LYS CA . 53983 1 54 . 1 . 1 16 16 LYS CB C 13 32.990 0.048 . 1 . . . . . 16 LYS CB . 53983 1 55 . 1 . 1 16 16 LYS N N 15 123.682 0.009 . 1 . . . . . 16 LYS N . 53983 1 56 . 1 . 1 17 17 ALA H H 1 8.439 0.002 . 1 . . . . . 17 ALA H . 53983 1 57 . 1 . 1 17 17 ALA CA C 13 52.324 0.039 . 1 . . . . . 17 ALA CA . 53983 1 58 . 1 . 1 17 17 ALA CB C 13 19.199 0.029 . 1 . . . . . 17 ALA CB . 53983 1 59 . 1 . 1 17 17 ALA N N 15 126.584 0.012 . 1 . . . . . 17 ALA N . 53983 1 60 . 1 . 1 18 18 VAL H H 1 8.325 0.001 . 1 . . . . . 18 VAL H . 53983 1 61 . 1 . 1 18 18 VAL CA C 13 62.168 0.093 . 1 . . . . . 18 VAL CA . 53983 1 62 . 1 . 1 18 18 VAL CB C 13 32.790 0.024 . 1 . . . . . 18 VAL CB . 53983 1 63 . 1 . 1 18 18 VAL N N 15 120.861 0.005 . 1 . . . . . 18 VAL N . 53983 1 64 . 1 . 1 19 19 THR H H 1 8.366 0.001 . 1 . . . . . 19 THR H . 53983 1 65 . 1 . 1 19 19 THR CA C 13 61.871 0.141 . 1 . . . . . 19 THR CA . 53983 1 66 . 1 . 1 19 19 THR CB C 13 69.912 0.047 . 1 . . . . . 19 THR CB . 53983 1 67 . 1 . 1 19 19 THR N N 15 119.782 0.014 . 1 . . . . . 19 THR N . 53983 1 68 . 1 . 1 20 20 LYS H H 1 8.488 0.001 . 1 . . . . . 20 LYS H . 53983 1 69 . 1 . 1 20 20 LYS CA C 13 56.424 0.028 . 1 . . . . . 20 LYS CA . 53983 1 70 . 1 . 1 20 20 LYS CB C 13 32.994 0.012 . 1 . . . . . 20 LYS CB . 53983 1 71 . 1 . 1 20 20 LYS N N 15 124.806 0.008 . 1 . . . . . 20 LYS N . 53983 1 72 . 1 . 1 21 21 ALA H H 1 8.418 0.001 . 1 . . . . . 21 ALA H . 53983 1 73 . 1 . 1 21 21 ALA CA C 13 52.603 0.059 . 1 . . . . . 21 ALA CA . 53983 1 74 . 1 . 1 21 21 ALA CB C 13 19.177 0.041 . 1 . . . . . 21 ALA CB . 53983 1 75 . 1 . 1 21 21 ALA N N 15 125.878 0.011 . 1 . . . . . 21 ALA N . 53983 1 76 . 1 . 1 22 22 GLN H H 1 8.442 0.001 . 1 . . . . . 22 GLN H . 53983 1 77 . 1 . 1 22 22 GLN CA C 13 55.775 0.153 . 1 . . . . . 22 GLN CA . 53983 1 78 . 1 . 1 22 22 GLN CB C 13 29.645 0.001 . 1 . . . . . 22 GLN CB . 53983 1 79 . 1 . 1 22 22 GLN N N 15 120.575 0.007 . 1 . . . . . 22 GLN N . 53983 1 80 . 1 . 1 23 23 LYS H H 1 8.497 0.001 . 1 . . . . . 23 LYS H . 53983 1 81 . 1 . 1 23 23 LYS CA C 13 56.147 0.122 . 1 . . . . . 23 LYS CA . 53983 1 82 . 1 . 1 23 23 LYS CB C 13 32.847 0.090 . 1 . . . . . 23 LYS CB . 53983 1 83 . 1 . 1 23 23 LYS N N 15 123.748 0.027 . 1 . . . . . 23 LYS N . 53983 1 84 . 1 . 1 24 24 LYS H H 1 8.530 0.000 . 1 . . . . . 24 LYS H . 53983 1 85 . 1 . 1 24 24 LYS CA C 13 56.649 0.170 . 1 . . . . . 24 LYS CA . 53983 1 86 . 1 . 1 24 24 LYS CB C 13 32.871 0.131 . 1 . . . . . 24 LYS CB . 53983 1 87 . 1 . 1 24 24 LYS N N 15 123.672 0.002 . 1 . . . . . 24 LYS N . 53983 1 88 . 1 . 1 25 25 ASP H H 1 8.424 0.000 . 1 . . . . . 25 ASP H . 53983 1 89 . 1 . 1 25 25 ASP CA C 13 54.304 0.055 . 1 . . . . . 25 ASP CA . 53983 1 90 . 1 . 1 25 25 ASP CB C 13 41.260 0.022 . 1 . . . . . 25 ASP CB . 53983 1 91 . 1 . 1 25 25 ASP N N 15 121.916 0.010 . 1 . . . . . 25 ASP N . 53983 1 92 . 1 . 1 26 26 GLY H H 1 8.421 0.001 . 1 . . . . . 26 GLY H . 53983 1 93 . 1 . 1 26 26 GLY CA C 13 45.525 0.040 . 1 . . . . . 26 GLY CA . 53983 1 94 . 1 . 1 26 26 GLY N N 15 109.760 0.013 . 1 . . . . . 26 GLY N . 53983 1 95 . 1 . 1 27 27 LYS H H 1 8.247 0.001 . 1 . . . . . 27 LYS H . 53983 1 96 . 1 . 1 27 27 LYS CA C 13 56.547 0.071 . 1 . . . . . 27 LYS CA . 53983 1 97 . 1 . 1 27 27 LYS CB C 13 32.730 0.062 . 1 . . . . . 27 LYS CB . 53983 1 98 . 1 . 1 27 27 LYS N N 15 120.937 0.010 . 1 . . . . . 27 LYS N . 53983 1 99 . 1 . 1 28 28 LYS H H 1 8.339 0.002 . 1 . . . . . 28 LYS H . 53983 1 100 . 1 . 1 28 28 LYS CA C 13 56.360 0.169 . 1 . . . . . 28 LYS CA . 53983 1 101 . 1 . 1 28 28 LYS CB C 13 32.846 0.088 . 1 . . . . . 28 LYS CB . 53983 1 102 . 1 . 1 28 28 LYS N N 15 122.616 0.011 . 1 . . . . . 28 LYS N . 53983 1 103 . 1 . 1 29 29 ARG H H 1 8.529 0.001 . 1 . . . . . 29 ARG H . 53983 1 104 . 1 . 1 29 29 ARG CA C 13 56.165 0.004 . 1 . . . . . 29 ARG CA . 53983 1 105 . 1 . 1 29 29 ARG CB C 13 30.879 0.044 . 1 . . . . . 29 ARG CB . 53983 1 106 . 1 . 1 29 29 ARG N N 15 123.581 0.009 . 1 . . . . . 29 ARG N . 53983 1 107 . 1 . 1 30 30 LYS H H 1 8.498 0.000 . 1 . . . . . 30 LYS H . 53983 1 108 . 1 . 1 30 30 LYS CA C 13 56.294 0.186 . 1 . . . . . 30 LYS CA . 53983 1 109 . 1 . 1 30 30 LYS CB C 13 32.833 0.025 . 1 . . . . . 30 LYS CB . 53983 1 110 . 1 . 1 30 30 LYS N N 15 123.980 0.001 . 1 . . . . . 30 LYS N . 53983 1 111 . 1 . 1 31 31 ARG H H 1 8.392 0.002 . 1 . . . . . 31 ARG H . 53983 1 112 . 1 . 1 31 31 ARG CA C 13 56.163 0.095 . 1 . . . . . 31 ARG CA . 53983 1 113 . 1 . 1 31 31 ARG CB C 13 30.917 0.011 . 1 . . . . . 31 ARG CB . 53983 1 114 . 1 . 1 31 31 ARG N N 15 123.228 0.010 . 1 . . . . . 31 ARG N . 53983 1 115 . 1 . 1 32 32 SER H H 1 8.549 0.001 . 1 . . . . . 32 SER H . 53983 1 116 . 1 . 1 32 32 SER CA C 13 58.105 0.070 . 1 . . . . . 32 SER CA . 53983 1 117 . 1 . 1 32 32 SER CB C 13 63.936 0.075 . 1 . . . . . 32 SER CB . 53983 1 118 . 1 . 1 32 32 SER N N 15 118.289 0.011 . 1 . . . . . 32 SER N . 53983 1 119 . 1 . 1 33 33 ARG H H 1 8.525 0.000 . 1 . . . . . 33 ARG H . 53983 1 120 . 1 . 1 33 33 ARG CA C 13 56.441 0.157 . 1 . . . . . 33 ARG CA . 53983 1 121 . 1 . 1 33 33 ARG CB C 13 30.838 0.071 . 1 . . . . . 33 ARG CB . 53983 1 122 . 1 . 1 33 33 ARG N N 15 123.385 0.002 . 1 . . . . . 33 ARG N . 53983 1 123 . 1 . 1 34 34 LYS H H 1 8.410 0.002 . 1 . . . . . 34 LYS H . 53983 1 124 . 1 . 1 34 34 LYS CA C 13 56.769 0.040 . 1 . . . . . 34 LYS CA . 53983 1 125 . 1 . 1 34 34 LYS CB C 13 32.828 0.041 . 1 . . . . . 34 LYS CB . 53983 1 126 . 1 . 1 34 34 LYS N N 15 122.335 0.016 . 1 . . . . . 34 LYS N . 53983 1 127 . 1 . 1 35 35 GLU H H 1 8.397 0.003 . 1 . . . . . 35 GLU H . 53983 1 128 . 1 . 1 35 35 GLU CA C 13 56.551 0.058 . 1 . . . . . 35 GLU CA . 53983 1 129 . 1 . 1 35 35 GLU CB C 13 30.220 0.044 . 1 . . . . . 35 GLU CB . 53983 1 130 . 1 . 1 35 35 GLU N N 15 121.827 0.013 . 1 . . . . . 35 GLU N . 53983 1 131 . 1 . 1 36 36 SER H H 1 8.295 0.001 . 1 . . . . . 36 SER H . 53983 1 132 . 1 . 1 36 36 SER CA C 13 58.344 0.027 . 1 . . . . . 36 SER CA . 53983 1 133 . 1 . 1 36 36 SER CB C 13 63.843 0.026 . 1 . . . . . 36 SER CB . 53983 1 134 . 1 . 1 36 36 SER N N 15 116.418 0.045 . 1 . . . . . 36 SER N . 53983 1 135 . 1 . 1 37 37 TYR H H 1 8.145 0.001 . 1 . . . . . 37 TYR H . 53983 1 136 . 1 . 1 37 37 TYR CA C 13 57.700 0.148 . 1 . . . . . 37 TYR CA . 53983 1 137 . 1 . 1 37 37 TYR CB C 13 38.780 0.007 . 1 . . . . . 37 TYR CB . 53983 1 138 . 1 . 1 37 37 TYR N N 15 121.793 0.017 . 1 . . . . . 37 TYR N . 53983 1 139 . 1 . 1 38 38 SER H H 1 8.210 0.001 . 1 . . . . . 38 SER H . 53983 1 140 . 1 . 1 38 38 SER CA C 13 58.291 0.203 . 1 . . . . . 38 SER CA . 53983 1 141 . 1 . 1 38 38 SER CB C 13 63.986 0.020 . 1 . . . . . 38 SER CB . 53983 1 142 . 1 . 1 38 38 SER N N 15 118.314 0.044 . 1 . . . . . 38 SER N . 53983 1 143 . 1 . 1 39 39 VAL H H 1 7.829 0.001 . 1 . . . . . 39 VAL H . 53983 1 144 . 1 . 1 39 39 VAL CA C 13 63.612 0.077 . 1 . . . . . 39 VAL CA . 53983 1 145 . 1 . 1 39 39 VAL CB C 13 32.988 0.000 . 1 . . . . . 39 VAL CB . 53983 1 146 . 1 . 1 39 39 VAL N N 15 125.686 0.014 . 1 . . . . . 39 VAL N . 53983 1 stop_ save_