data_27227 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27227 _Entry.Title ; Backbone 1H and 15N Chemical Shift Assignments for mSin3B ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-08-22 _Entry.Accession_date 2017-08-22 _Entry.Last_release_date 2017-08-22 _Entry.Original_release_date 2017-08-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Junichi Kurita . . . . 27227 2 Yuuka Hirao . . . . 27227 3 Yoshifumi Nishimura . . . . 27227 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Nishimura group; YCU' . 27227 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27227 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 46 27227 '1H chemical shifts' 47 27227 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 . . 2018-10-09 . original BMRB . 27227 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27227 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28927787 _Citation.Full_citation . _Citation.Title ; A mimetic of the mSin3-binding helix of NRSF/REST ameliorates abnormal pain behavior in chronic pain models ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Bioorg. Med. Chem. Lett.' _Citation.Journal_name_full 'Bioorganic & medicinal chemistry letters' _Citation.Journal_volume 27 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1464-3405 _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 4705 _Citation.Page_last 4709 _Citation.Year 2017 _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 Hiroshi Ueda H. . . . 27227 1 2 Jun-Ichi Kurita J. I. . . 27227 1 3 Hiroyuki Neyama H. . . . 27227 1 4 Yuuka Hirao Y. . . . 27227 1 5 Hiroyuki Kouji H. . . . 27227 1 6 Tadashi Mishina T. . . . 27227 1 7 Masaji Kasai M. . . . 27227 1 8 Hirofumi Nakano H. . . . 27227 1 9 Atsushi Yoshimori A. . . . 27227 1 10 Yoshifumi Nishimura Y. . . . 27227 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27227 _Assembly.ID 1 _Assembly.Name 'mSin3B PAH1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'mSin3B PAH domain' 1 $mSin3B A . yes native no no . . . 27227 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mSin3B _Entity.Sf_category entity _Entity.Sf_framecode mSin3B _Entity.Entry_ID 27227 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name mSin3B _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 ; GSHMEKLPVHVEDALTYLDQ VKIRFGSDPATYNGFLEIMK EFKSQSIDTPGVIRRVSQLF HEHPDLIVGFNAFLPLGYRI DIPK ; _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 84 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 24 GLY . 27227 1 2 25 SER . 27227 1 3 26 HIS . 27227 1 4 27 MET . 27227 1 5 28 GLU . 27227 1 6 29 LYS . 27227 1 7 30 LEU . 27227 1 8 31 PRO . 27227 1 9 32 VAL . 27227 1 10 33 HIS . 27227 1 11 34 VAL . 27227 1 12 35 GLU . 27227 1 13 36 ASP . 27227 1 14 37 ALA . 27227 1 15 38 LEU . 27227 1 16 39 THR . 27227 1 17 40 TYR . 27227 1 18 41 LEU . 27227 1 19 42 ASP . 27227 1 20 43 GLN . 27227 1 21 44 VAL . 27227 1 22 45 LYS . 27227 1 23 46 ILE . 27227 1 24 47 ARG . 27227 1 25 48 PHE . 27227 1 26 49 GLY . 27227 1 27 50 SER . 27227 1 28 51 ASP . 27227 1 29 52 PRO . 27227 1 30 53 ALA . 27227 1 31 54 THR . 27227 1 32 55 TYR . 27227 1 33 56 ASN . 27227 1 34 57 GLY . 27227 1 35 58 PHE . 27227 1 36 59 LEU . 27227 1 37 60 GLU . 27227 1 38 61 ILE . 27227 1 39 62 MET . 27227 1 40 63 LYS . 27227 1 41 64 GLU . 27227 1 42 65 PHE . 27227 1 43 66 LYS . 27227 1 44 67 SER . 27227 1 45 68 GLN . 27227 1 46 69 SER . 27227 1 47 70 ILE . 27227 1 48 71 ASP . 27227 1 49 72 THR . 27227 1 50 73 PRO . 27227 1 51 74 GLY . 27227 1 52 75 VAL . 27227 1 53 76 ILE . 27227 1 54 77 ARG . 27227 1 55 78 ARG . 27227 1 56 79 VAL . 27227 1 57 80 SER . 27227 1 58 81 GLN . 27227 1 59 82 LEU . 27227 1 60 83 PHE . 27227 1 61 84 HIS . 27227 1 62 85 GLU . 27227 1 63 86 HIS . 27227 1 64 87 PRO . 27227 1 65 88 ASP . 27227 1 66 89 LEU . 27227 1 67 90 ILE . 27227 1 68 91 VAL . 27227 1 69 92 GLY . 27227 1 70 93 PHE . 27227 1 71 94 ASN . 27227 1 72 95 ALA . 27227 1 73 96 PHE . 27227 1 74 97 LEU . 27227 1 75 98 PRO . 27227 1 76 99 LEU . 27227 1 77 100 GLY . 27227 1 78 101 TYR . 27227 1 79 102 ARG . 27227 1 80 103 ILE . 27227 1 81 104 ASP . 27227 1 82 105 ILE . 27227 1 83 106 PRO . 27227 1 84 107 LYS . 27227 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 27227 1 . SER 2 2 27227 1 . HIS 3 3 27227 1 . MET 4 4 27227 1 . GLU 5 5 27227 1 . LYS 6 6 27227 1 . LEU 7 7 27227 1 . PRO 8 8 27227 1 . VAL 9 9 27227 1 . HIS 10 10 27227 1 . VAL 11 11 27227 1 . GLU 12 12 27227 1 . ASP 13 13 27227 1 . ALA 14 14 27227 1 . LEU 15 15 27227 1 . THR 16 16 27227 1 . TYR 17 17 27227 1 . LEU 18 18 27227 1 . ASP 19 19 27227 1 . GLN 20 20 27227 1 . VAL 21 21 27227 1 . LYS 22 22 27227 1 . ILE 23 23 27227 1 . ARG 24 24 27227 1 . PHE 25 25 27227 1 . GLY 26 26 27227 1 . SER 27 27 27227 1 . ASP 28 28 27227 1 . PRO 29 29 27227 1 . ALA 30 30 27227 1 . THR 31 31 27227 1 . TYR 32 32 27227 1 . ASN 33 33 27227 1 . GLY 34 34 27227 1 . PHE 35 35 27227 1 . LEU 36 36 27227 1 . GLU 37 37 27227 1 . ILE 38 38 27227 1 . MET 39 39 27227 1 . LYS 40 40 27227 1 . GLU 41 41 27227 1 . PHE 42 42 27227 1 . LYS 43 43 27227 1 . SER 44 44 27227 1 . GLN 45 45 27227 1 . SER 46 46 27227 1 . ILE 47 47 27227 1 . ASP 48 48 27227 1 . THR 49 49 27227 1 . PRO 50 50 27227 1 . GLY 51 51 27227 1 . VAL 52 52 27227 1 . ILE 53 53 27227 1 . ARG 54 54 27227 1 . ARG 55 55 27227 1 . VAL 56 56 27227 1 . SER 57 57 27227 1 . GLN 58 58 27227 1 . LEU 59 59 27227 1 . PHE 60 60 27227 1 . HIS 61 61 27227 1 . GLU 62 62 27227 1 . HIS 63 63 27227 1 . PRO 64 64 27227 1 . ASP 65 65 27227 1 . LEU 66 66 27227 1 . ILE 67 67 27227 1 . VAL 68 68 27227 1 . GLY 69 69 27227 1 . PHE 70 70 27227 1 . ASN 71 71 27227 1 . ALA 72 72 27227 1 . PHE 73 73 27227 1 . LEU 74 74 27227 1 . PRO 75 75 27227 1 . LEU 76 76 27227 1 . GLY 77 77 27227 1 . TYR 78 78 27227 1 . ARG 79 79 27227 1 . ILE 80 80 27227 1 . ASP 81 81 27227 1 . ILE 82 82 27227 1 . PRO 83 83 27227 1 . LYS 84 84 27227 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27227 _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 $mSin3B . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 27227 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27227 _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 $mSin3B . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28a . . . 27227 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27227 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 95%H2O/5%DMSO _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 mSin3B '[U-98% 15N]' . . 1 $mSin3B . . 100 . . uM . . . . 27227 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 27227 _Sample_condition_list.ID 1 _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 27227 1 pH 7.2 . pH 27227 1 pressure 1 . atm 27227 1 temperature 298 . K 27227 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRviewJ _Software.Sf_category software _Software.Sf_framecode NMRviewJ _Software.Entry_ID 27227 _Software.ID 1 _Software.Type . _Software.Name NMRviewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 27227 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27227 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27227 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCEIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27227 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker AVANCEIII . 700 . . . 27227 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27227 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27227 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27227 _Chem_shift_reference.ID 1 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27227 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27227 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27227 _Assigned_chem_shift_list.ID 1 _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 $chemical_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' . . . 27227 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 4 4 MET H H 1 8.211 . . . . . . . . 27 MET HN . 27227 1 2 . 1 1 4 4 MET N N 15 121.993 . . . . . . . . 27 MET N . 27227 1 3 . 1 1 5 5 GLU H H 1 8.396 . . . . . . . . 28 GLU HN . 27227 1 4 . 1 1 5 5 GLU N N 15 121.589 . . . . . . . . 28 GLU N . 27227 1 5 . 1 1 6 6 LYS H H 1 8.283 . . . . . . . . 29 LYS HN . 27227 1 6 . 1 1 6 6 LYS N N 15 122.025 . . . . . . . . 29 LYS N . 27227 1 7 . 1 1 7 7 LEU H H 1 8.232 . . . . . . . . 30 LEU HN . 27227 1 8 . 1 1 7 7 LEU N N 15 124.606 . . . . . . . . 30 LEU N . 27227 1 9 . 1 1 13 13 ASP H H 1 8.162 . . . . . . . . 36 ASP HN . 27227 1 10 . 1 1 13 13 ASP N N 15 120.345 . . . . . . . . 36 ASP N . 27227 1 11 . 1 1 15 15 LEU H H 1 8.105 . . . . . . . . 38 LEU HN . 27227 1 12 . 1 1 15 15 LEU N N 15 118.022 . . . . . . . . 38 LEU N . 27227 1 13 . 1 1 16 16 THR H H 1 8.276 . . . . . . . . 39 THR HN . 27227 1 14 . 1 1 16 16 THR N N 15 116.000 . . . . . . . . 39 THR N . 27227 1 15 . 1 1 23 23 ILE H H 1 7.910 . . . . . . . . 46 ILE HN . 27227 1 16 . 1 1 23 23 ILE N N 15 118.052 . . . . . . . . 46 ILE N . 27227 1 17 . 1 1 25 25 PHE H H 1 7.333 . . . . . . . . 48 PHE HN . 27227 1 18 . 1 1 25 25 PHE N N 15 112.714 . . . . . . . . 48 PHE N . 27227 1 19 . 1 1 26 26 GLY H H 1 7.505 . . . . . . . . 49 GLY HN . 27227 1 20 . 1 1 26 26 GLY N N 15 110.016 . . . . . . . . 49 GLY N . 27227 1 21 . 1 1 28 28 ASP H H 1 7.751 . . . . . . . . 51 ASP HN . 27227 1 22 . 1 1 28 28 ASP N N 15 120.549 . . . . . . . . 51 ASP N . 27227 1 23 . 1 1 30 30 ALA H H 1 8.288 . . . . . . . . 53 ALA HN . 27227 1 24 . 1 1 31 31 THR H H 1 7.657 . . . . . . . . 54 THR HN . 27227 1 25 . 1 1 31 31 THR N N 15 117.675 . . . . . . . . 54 THR N . 27227 1 26 . 1 1 33 33 ASN H H 1 8.988 . . . . . . . . 56 ASN HN . 27227 1 27 . 1 1 33 33 ASN N N 15 116.107 . . . . . . . . 56 ASN N . 27227 1 28 . 1 1 34 34 GLY H H 1 7.968 . . . . . . . . 57 GLY HN . 27227 1 29 . 1 1 34 34 GLY N N 15 108.624 . . . . . . . . 57 GLY N . 27227 1 30 . 1 1 36 36 LEU H H 1 7.965 . . . . . . . . 59 LEU HN . 27227 1 31 . 1 1 36 36 LEU N N 15 118.893 . . . . . . . . 59 LEU N . 27227 1 32 . 1 1 38 38 ILE H H 1 7.485 . . . . . . . . 61 ILE HN . 27227 1 33 . 1 1 38 38 ILE N N 15 120.006 . . . . . . . . 61 ILE N . 27227 1 34 . 1 1 39 39 MET H H 1 7.696 . . . . . . . . 62 MET HN . 27227 1 35 . 1 1 39 39 MET N N 15 117.300 . . . . . . . . 62 MET N . 27227 1 36 . 1 1 40 40 LYS H H 1 7.929 . . . . . . . . 63 LYS HN . 27227 1 37 . 1 1 40 40 LYS N N 15 121.317 . . . . . . . . 63 LYS N . 27227 1 38 . 1 1 42 42 PHE H H 1 8.600 . . . . . . . . 65 PHE HN . 27227 1 39 . 1 1 42 42 PHE N N 15 120.500 . . . . . . . . 65 PHE N . 27227 1 40 . 1 1 43 43 LYS H H 1 8.470 . . . . . . . . 66 LYS HN . 27227 1 41 . 1 1 43 43 LYS N N 15 120.597 . . . . . . . . 66 LYS N . 27227 1 42 . 1 1 44 44 SER H H 1 7.760 . . . . . . . . 67 SER HN . 27227 1 43 . 1 1 44 44 SER N N 15 112.203 . . . . . . . . 67 SER N . 27227 1 44 . 1 1 45 45 GLN H H 1 7.912 . . . . . . . . 68 GLN HN . 27227 1 45 . 1 1 45 45 GLN N N 15 115.615 . . . . . . . . 68 GLN N . 27227 1 46 . 1 1 46 46 SER H H 1 8.447 . . . . . . . . 69 SER HN . 27227 1 47 . 1 1 46 46 SER N N 15 113.871 . . . . . . . . 69 SER N . 27227 1 48 . 1 1 47 47 ILE H H 1 7.262 . . . . . . . . 70 ILE HN . 27227 1 49 . 1 1 47 47 ILE N N 15 116.419 . . . . . . . . 70 ILE N . 27227 1 50 . 1 1 48 48 ASP H H 1 7.959 . . . . . . . . 71 ASP HN . 27227 1 51 . 1 1 48 48 ASP N N 15 123.129 . . . . . . . . 71 ASP N . 27227 1 52 . 1 1 49 49 THR H H 1 8.617 . . . . . . . . 72 THR HN . 27227 1 53 . 1 1 49 49 THR N N 15 115.503 . . . . . . . . 72 THR N . 27227 1 54 . 1 1 51 51 GLY H H 1 7.997 . . . . . . . . 74 GLY HN . 27227 1 55 . 1 1 51 51 GLY N N 15 107.393 . . . . . . . . 74 GLY N . 27227 1 56 . 1 1 52 52 VAL H H 1 8.531 . . . . . . . . 75 VAL HN . 27227 1 57 . 1 1 52 52 VAL N N 15 124.827 . . . . . . . . 75 VAL N . 27227 1 58 . 1 1 53 53 ILE H H 1 7.994 . . . . . . . . 76 ILE HN . 27227 1 59 . 1 1 53 53 ILE N N 15 120.609 . . . . . . . . 76 ILE N . 27227 1 60 . 1 1 54 54 ARG H H 1 8.046 . . . . . . . . 77 ARG HN . 27227 1 61 . 1 1 54 54 ARG N N 15 120.443 . . . . . . . . 77 ARG N . 27227 1 62 . 1 1 55 55 ARG H H 1 7.917 . . . . . . . . 78 ARG HN . 27227 1 63 . 1 1 55 55 ARG N N 15 118.546 . . . . . . . . 78 ARG N . 27227 1 64 . 1 1 56 56 VAL H H 1 8.690 . . . . . . . . 79 VAL HN . 27227 1 65 . 1 1 56 56 VAL N N 15 121.492 . . . . . . . . 79 VAL N . 27227 1 66 . 1 1 57 57 SER H H 1 8.089 . . . . . . . . 80 SER HN . 27227 1 67 . 1 1 57 57 SER N N 15 114.743 . . . . . . . . 80 SER N . 27227 1 68 . 1 1 58 58 GLN H H 1 7.330 . . . . . . . . 81 GLN HN . 27227 1 69 . 1 1 58 58 GLN N N 15 118.245 . . . . . . . . 81 GLN N . 27227 1 70 . 1 1 60 60 PHE H H 1 8.282 . . . . . . . . 83 PHE HN . 27227 1 71 . 1 1 60 60 PHE N N 15 113.855 . . . . . . . . 83 PHE N . 27227 1 72 . 1 1 61 61 HIS H H 1 7.178 . . . . . . . . 84 HIS HN . 27227 1 73 . 1 1 61 61 HIS N N 15 118.492 . . . . . . . . 84 HIS N . 27227 1 74 . 1 1 63 63 HIS H H 1 8.267 . . . . . . . . 86 HIS HN . 27227 1 75 . 1 1 63 63 HIS N N 15 117.648 . . . . . . . . 86 HIS N . 27227 1 76 . 1 1 65 65 ASP H H 1 8.792 . . . . . . . . 88 ASP HN . 27227 1 77 . 1 1 65 65 ASP N N 15 115.809 . . . . . . . . 88 ASP N . 27227 1 78 . 1 1 66 66 LEU H H 1 7.859 . . . . . . . . 89 LEU HN . 27227 1 79 . 1 1 66 66 LEU N N 15 121.691 . . . . . . . . 89 LEU N . 27227 1 80 . 1 1 69 69 GLY H H 1 7.998 . . . . . . . . 92 GLY HN . 27227 1 81 . 1 1 69 69 GLY N N 15 105.865 . . . . . . . . 92 GLY N . 27227 1 82 . 1 1 72 72 ALA H H 1 7.108 . . . . . . . . 95 ALA HN . 27227 1 83 . 1 1 72 72 ALA N N 15 119.471 . . . . . . . . 95 ALA N . 27227 1 84 . 1 1 73 73 PHE H H 1 7.397 . . . . . . . . 96 PHE HN . 27227 1 85 . 1 1 73 73 PHE N N 15 115.213 . . . . . . . . 96 PHE N . 27227 1 86 . 1 1 78 78 TYR H H 1 7.825 . . . . . . . . 101 TYR HN . 27227 1 87 . 1 1 78 78 TYR N N 15 117.772 . . . . . . . . 101 TYR N . 27227 1 88 . 1 1 81 81 ASP H H 1 8.494 . . . . . . . . 104 ASP HN . 27227 1 89 . 1 1 81 81 ASP N N 15 126.268 . . . . . . . . 104 ASP N . 27227 1 90 . 1 1 82 82 ILE H H 1 8.203 . . . . . . . . 105 ILE HN . 27227 1 91 . 1 1 82 82 ILE N N 15 123.177 . . . . . . . . 105 ILE N . 27227 1 92 . 1 1 84 84 LYS H H 1 7.952 . . . . . . . . 107 LYS HN . 27227 1 93 . 1 1 84 84 LYS N N 15 126.792 . . . . . . . . 107 LYS N . 27227 1 stop_ save_