data_11068 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11068 _Entry.Title ; solution structure of 1-23 GBP (growth-blocking peptide) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-04-07 _Entry.Accession_date 2009-04-07 _Entry.Last_release_date 2009-04-07 _Entry.Original_release_date 2009-04-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.0.9.14 _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 Yoshitaka Umetsu . . . . 11068 2 Tomoyasu Aizawa . . . . 11068 3 Kaori Muto . . . . 11068 4 Hiroko Yamamoto . . . . 11068 5 Masakatsu Kamiya . . . . 11068 6 Yasuhiro Kumaki . . . . 11068 7 Mineyuki Mizuguchi . . . . 11068 8 Makoto Demura . . . . 11068 9 Yoichi Hayakawa . . . . 11068 10 Keiichi Kawano . . . . 11068 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11068 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 140 11068 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 2 . . 2010-01-21 2009-04-07 update BMRB 'complete entry citation' 11068 1 . . 2009-09-04 2009-04-07 original author 'original release' 11068 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11069 'solution structure of 1-28 GBP (growth-blocking peptide)' 11068 BMRB 11070 'DPC micelle bound structure of 1-28 GBP (growth-blocking peptide)' 11068 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11068 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19710009 _Citation.Full_citation . _Citation.Title ; C-terminal elongation of growth-blocking peptide enhances its biological activity and micelle binding affinity. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 284 _Citation.Journal_issue 43 _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 29625 _Citation.Page_last 29634 _Citation.Year 2009 _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 Yoshitaka Umetsu . . . . 11068 1 2 Tomoyasu Aizawa . . . . 11068 1 3 Kaori Muto . . . . 11068 1 4 Hiroko Yamamoto . . . . 11068 1 5 Masakatsu Kamiya . . . . 11068 1 6 Yasuhiro Kumaki . . . . 11068 1 7 Mineyuki Mizuguchi . . . . 11068 1 8 Makoto Demura . . . . 11068 1 9 Yoichi Hayakawa . . . . 11068 1 10 Keiichi Kawano . . . . 11068 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11068 _Assembly.ID 1 _Assembly.Name '1-23 GBP' _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 '1-23 GBP' 1 $entity A . yes native no no . . . 11068 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 '1-23 GBP' 1 CYS 7 7 SG . 1 '1-23 GBP' 1 CYS 19 19 SG . . . 7 CYS SG . . . 19 SYS SG 11068 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 7 7 HG . 7 CYS HG 11068 1 2 . 1 1 CYS 19 19 HG . 19 CYS HG 11068 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 11068 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '1-23 GBP' _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 ; ENFSGGCVAGYMRTPDGRCK PTF ; _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 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 . GLU . 11068 1 2 . ASN . 11068 1 3 . PHE . 11068 1 4 . SER . 11068 1 5 . GLY . 11068 1 6 . GLY . 11068 1 7 . CYS . 11068 1 8 . VAL . 11068 1 9 . ALA . 11068 1 10 . GLY . 11068 1 11 . TYR . 11068 1 12 . MET . 11068 1 13 . ARG . 11068 1 14 . THR . 11068 1 15 . PRO . 11068 1 16 . ASP . 11068 1 17 . GLY . 11068 1 18 . ARG . 11068 1 19 . CYS . 11068 1 20 . LYS . 11068 1 21 . PRO . 11068 1 22 . THR . 11068 1 23 . PHE . 11068 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 . GLU 1 1 11068 1 . ASN 2 2 11068 1 . PHE 3 3 11068 1 . SER 4 4 11068 1 . GLY 5 5 11068 1 . GLY 6 6 11068 1 . CYS 7 7 11068 1 . VAL 8 8 11068 1 . ALA 9 9 11068 1 . GLY 10 10 11068 1 . TYR 11 11 11068 1 . MET 12 12 11068 1 . ARG 13 13 11068 1 . THR 14 14 11068 1 . PRO 15 15 11068 1 . ASP 16 16 11068 1 . GLY 17 17 11068 1 . ARG 18 18 11068 1 . CYS 19 19 11068 1 . LYS 20 20 11068 1 . PRO 21 21 11068 1 . THR 22 22 11068 1 . PHE 23 23 11068 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 11068 _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 . . organism . . armyworm . . Eukaryota Metazoa Spodoptera . . . . . . . . . . . . . . 11068 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 11068 _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 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . pET32b . . . 11068 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11068 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 '1-23 GBP' 'natural abundance' . . 1 $entity . protein 3 . . mM . . . . 11068 1 2 DSS 'natural abundance' . . . . . salt 0.1 . . mM . . . . 11068 1 3 H2O . . . . . . solvent 90 . . % . . . . 11068 1 4 D2O . . . . . . solvent 10 . . % . . . . 11068 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 11068 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 4.4 . pH 11068 1 pressure 1 . atm 11068 1 temperature 283 . K 11068 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11068 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11068 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 11068 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 11068 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer JEOL _NMR_spectrometer.Model ECA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 11068 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 JEOL ECA . 600 . . . 11068 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 11068 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11068 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11068 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11068 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 11068 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 11068 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 11068 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 0.02 _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 DQF-COSY' 1 $sample_1 isotropic 11068 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11068 1 3 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 11068 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 2 2 ASN H H 1 8.932 0.02 . 1 . . . . . 2 ASN H . 11068 1 2 . 1 1 2 2 ASN HA H 1 4.737 0.02 . 1 . . . . . 2 ASN HA . 11068 1 3 . 1 1 2 2 ASN HB2 H 1 2.693 0.02 . 1 . . . . . 2 ASN HB2 . 11068 1 4 . 1 1 2 2 ASN HB3 H 1 2.769 0.02 . 1 . . . . . 2 ASN HB3 . 11068 1 5 . 1 1 2 2 ASN HD21 H 1 7.004 0.02 . 1 . . . . . 2 ASN HD21 . 11068 1 6 . 1 1 2 2 ASN HD22 H 1 7.669 0.02 . 1 . . . . . 2 ASN HD22 . 11068 1 7 . 1 1 3 3 PHE H H 1 8.642 0.02 . 1 . . . . . 3 PHE H . 11068 1 8 . 1 1 3 3 PHE HA H 1 4.706 0.02 . 1 . . . . . 3 PHE HA . 11068 1 9 . 1 1 3 3 PHE HB2 H 1 3.19 0.02 . 1 . . . . . 3 PHE HB2 . 11068 1 10 . 1 1 3 3 PHE HB3 H 1 3.031 0.02 . 1 . . . . . 3 PHE HB3 . 11068 1 11 . 1 1 3 3 PHE HD1 H 1 7.271 0.02 . 3 . . . . . 3 PHE HD1 . 11068 1 12 . 1 1 3 3 PHE HD2 H 1 7.271 0.02 . 3 . . . . . 3 PHE HD2 . 11068 1 13 . 1 1 3 3 PHE HE1 H 1 7.33 0.02 . 3 . . . . . 3 PHE HE1 . 11068 1 14 . 1 1 3 3 PHE HE2 H 1 7.33 0.02 . 3 . . . . . 3 PHE HE2 . 11068 1 15 . 1 1 4 4 SER H H 1 8.539 0.02 . 1 . . . . . 4 SER H . 11068 1 16 . 1 1 4 4 SER HA H 1 4.445 0.02 . 1 . . . . . 4 SER HA . 11068 1 17 . 1 1 4 4 SER HB2 H 1 3.881 0.02 . 2 . . . . . 4 SER HB2 . 11068 1 18 . 1 1 4 4 SER HB3 H 1 3.881 0.02 . 2 . . . . . 4 SER HB3 . 11068 1 19 . 1 1 5 5 GLY H H 1 8.081 0.02 . 1 . . . . . 5 GLY H . 11068 1 20 . 1 1 5 5 GLY HA2 H 1 3.925 0.02 . 2 . . . . . 5 GLY HA2 . 11068 1 21 . 1 1 5 5 GLY HA3 H 1 3.925 0.02 . 2 . . . . . 5 GLY HA3 . 11068 1 22 . 1 1 6 6 GLY H H 1 8.307 0.02 . 1 . . . . . 6 GLY H . 11068 1 23 . 1 1 6 6 GLY HA2 H 1 3.96 0.02 . 2 . . . . . 6 GLY HA2 . 11068 1 24 . 1 1 6 6 GLY HA3 H 1 3.96 0.02 . 2 . . . . . 6 GLY HA3 . 11068 1 25 . 1 1 7 7 CYS H H 1 8.295 0.02 . 1 . . . . . 7 CYS H . 11068 1 26 . 1 1 7 7 CYS HA H 1 4.846 0.02 . 1 . . . . . 7 CYS HA . 11068 1 27 . 1 1 7 7 CYS HB2 H 1 2.625 0.02 . 1 . . . . . 7 CYS HB2 . 11068 1 28 . 1 1 7 7 CYS HB3 H 1 3.121 0.02 . 1 . . . . . 7 CYS HB3 . 11068 1 29 . 1 1 8 8 VAL H H 1 8.372 0.02 . 1 . . . . . 8 VAL H . 11068 1 30 . 1 1 8 8 VAL HA H 1 4.121 0.02 . 1 . . . . . 8 VAL HA . 11068 1 31 . 1 1 8 8 VAL HB H 1 2.144 0.02 . 1 . . . . . 8 VAL HB . 11068 1 32 . 1 1 8 8 VAL HG11 H 1 0.698 0.02 . 1 . . . . . 8 VAL MG1 . 11068 1 33 . 1 1 8 8 VAL HG12 H 1 0.698 0.02 . 1 . . . . . 8 VAL MG1 . 11068 1 34 . 1 1 8 8 VAL HG13 H 1 0.698 0.02 . 1 . . . . . 8 VAL MG1 . 11068 1 35 . 1 1 8 8 VAL HG21 H 1 0.896 0.02 . 1 . . . . . 8 VAL MG2 . 11068 1 36 . 1 1 8 8 VAL HG22 H 1 0.896 0.02 . 1 . . . . . 8 VAL MG2 . 11068 1 37 . 1 1 8 8 VAL HG23 H 1 0.896 0.02 . 1 . . . . . 8 VAL MG2 . 11068 1 38 . 1 1 9 9 ALA H H 1 8.19 0.02 . 1 . . . . . 9 ALA H . 11068 1 39 . 1 1 9 9 ALA HA H 1 4.196 0.02 . 1 . . . . . 9 ALA HA . 11068 1 40 . 1 1 9 9 ALA HB1 H 1 1.4 0.02 . 1 . . . . . 9 ALA MB . 11068 1 41 . 1 1 9 9 ALA HB2 H 1 1.4 0.02 . 1 . . . . . 9 ALA MB . 11068 1 42 . 1 1 9 9 ALA HB3 H 1 1.4 0.02 . 1 . . . . . 9 ALA MB . 11068 1 43 . 1 1 10 10 GLY H H 1 8.79 0.02 . 1 . . . . . 10 GLY H . 11068 1 44 . 1 1 10 10 GLY HA2 H 1 4.321 0.02 . 1 . . . . . 10 GLY HA2 . 11068 1 45 . 1 1 10 10 GLY HA3 H 1 3.615 0.02 . 1 . . . . . 10 GLY HA3 . 11068 1 46 . 1 1 11 11 TYR H H 1 8.455 0.02 . 1 . . . . . 11 TYR H . 11068 1 47 . 1 1 11 11 TYR HA H 1 5.101 0.02 . 1 . . . . . 11 TYR HA . 11068 1 48 . 1 1 11 11 TYR HB2 H 1 3.378 0.02 . 1 . . . . . 11 TYR HB2 . 11068 1 49 . 1 1 11 11 TYR HB3 H 1 2.474 0.02 . 1 . . . . . 11 TYR HB3 . 11068 1 50 . 1 1 11 11 TYR HD1 H 1 6.756 0.02 . 3 . . . . . 11 TYR HD1 . 11068 1 51 . 1 1 11 11 TYR HD2 H 1 6.756 0.02 . 3 . . . . . 11 TYR HD2 . 11068 1 52 . 1 1 11 11 TYR HE1 H 1 6.778 0.02 . 3 . . . . . 11 TYR HE1 . 11068 1 53 . 1 1 11 11 TYR HE2 H 1 6.778 0.02 . 3 . . . . . 11 TYR HE2 . 11068 1 54 . 1 1 12 12 MET H H 1 9.366 0.02 . 1 . . . . . 12 MET H . 11068 1 55 . 1 1 12 12 MET HA H 1 4.774 0.02 . 1 . . . . . 12 MET HA . 11068 1 56 . 1 1 12 12 MET HB2 H 1 1.967 0.02 . 1 . . . . . 12 MET HB2 . 11068 1 57 . 1 1 12 12 MET HB3 H 1 1.896 0.02 . 1 . . . . . 12 MET HB3 . 11068 1 58 . 1 1 12 12 MET HG2 H 1 2.392 0.02 . 2 . . . . . 12 MET HG2 . 11068 1 59 . 1 1 12 12 MET HG3 H 1 2.392 0.02 . 2 . . . . . 12 MET HG3 . 11068 1 60 . 1 1 13 13 ARG H H 1 8.604 0.02 . 1 . . . . . 13 ARG H . 11068 1 61 . 1 1 13 13 ARG HA H 1 5.082 0.02 . 1 . . . . . 13 ARG HA . 11068 1 62 . 1 1 13 13 ARG HB2 H 1 1.812 0.02 . 2 . . . . . 13 ARG HB2 . 11068 1 63 . 1 1 13 13 ARG HB3 H 1 1.812 0.02 . 2 . . . . . 13 ARG HB3 . 11068 1 64 . 1 1 13 13 ARG HD2 H 1 3.073 0.02 . 2 . . . . . 13 ARG HD2 . 11068 1 65 . 1 1 13 13 ARG HD3 H 1 3.073 0.02 . 2 . . . . . 13 ARG HD3 . 11068 1 66 . 1 1 13 13 ARG HE H 1 7.121 0.02 . 1 . . . . . 13 ARG HE . 11068 1 67 . 1 1 13 13 ARG HG2 H 1 1.614 0.02 . 2 . . . . . 13 ARG HG2 . 11068 1 68 . 1 1 13 13 ARG HG3 H 1 1.614 0.02 . 2 . . . . . 13 ARG HG3 . 11068 1 69 . 1 1 13 13 ARG HH11 H 1 6.732 0.02 . 2 . . . . . 13 ARG HH11 . 11068 1 70 . 1 1 13 13 ARG HH12 H 1 6.732 0.02 . 2 . . . . . 13 ARG HH12 . 11068 1 71 . 1 1 13 13 ARG HH21 H 1 6.48 0.02 . 2 . . . . . 13 ARG HH21 . 11068 1 72 . 1 1 13 13 ARG HH22 H 1 6.48 0.02 . 2 . . . . . 13 ARG HH22 . 11068 1 73 . 1 1 14 14 THR H H 1 9.068 0.02 . 1 . . . . . 14 THR H . 11068 1 74 . 1 1 14 14 THR HA H 1 4.749 0.02 . 1 . . . . . 14 THR HA . 11068 1 75 . 1 1 14 14 THR HB H 1 4.676 0.02 . 1 . . . . . 14 THR HB . 11068 1 76 . 1 1 14 14 THR HG21 H 1 1.251 0.02 . 1 . . . . . 14 THR MG . 11068 1 77 . 1 1 14 14 THR HG22 H 1 1.251 0.02 . 1 . . . . . 14 THR MG . 11068 1 78 . 1 1 14 14 THR HG23 H 1 1.251 0.02 . 1 . . . . . 14 THR MG . 11068 1 79 . 1 1 15 15 PRO HA H 1 4.373 0.02 . 1 . . . . . 15 PRO HA . 11068 1 80 . 1 1 15 15 PRO HB2 H 1 1.96 0.02 . 1 . . . . . 15 PRO HB2 . 11068 1 81 . 1 1 15 15 PRO HB3 H 1 2.453 0.02 . 1 . . . . . 15 PRO HB3 . 11068 1 82 . 1 1 15 15 PRO HD2 H 1 3.833 0.02 . 1 . . . . . 15 PRO HD2 . 11068 1 83 . 1 1 15 15 PRO HD3 H 1 3.929 0.02 . 1 . . . . . 15 PRO HD3 . 11068 1 84 . 1 1 15 15 PRO HG2 H 1 2.023 0.02 . 1 . . . . . 15 PRO HG2 . 11068 1 85 . 1 1 15 15 PRO HG3 H 1 2.161 0.02 . 1 . . . . . 15 PRO HG3 . 11068 1 86 . 1 1 16 16 ASP H H 1 7.991 0.02 . 1 . . . . . 16 ASP H . 11068 1 87 . 1 1 16 16 ASP HA H 1 4.591 0.02 . 1 . . . . . 16 ASP HA . 11068 1 88 . 1 1 16 16 ASP HB2 H 1 2.645 0.02 . 1 . . . . . 16 ASP HB2 . 11068 1 89 . 1 1 16 16 ASP HB3 H 1 2.963 0.02 . 1 . . . . . 16 ASP HB3 . 11068 1 90 . 1 1 17 17 GLY H H 1 8.364 0.02 . 1 . . . . . 17 GLY H . 11068 1 91 . 1 1 17 17 GLY HA2 H 1 3.592 0.02 . 1 . . . . . 17 GLY HA2 . 11068 1 92 . 1 1 17 17 GLY HA3 H 1 4.229 0.02 . 1 . . . . . 17 GLY HA3 . 11068 1 93 . 1 1 18 18 ARG H H 1 7.667 0.02 . 1 . . . . . 18 ARG H . 11068 1 94 . 1 1 18 18 ARG HA H 1 4.479 0.02 . 1 . . . . . 18 ARG HA . 11068 1 95 . 1 1 18 18 ARG HB2 H 1 1.823 0.02 . 2 . . . . . 18 ARG HB2 . 11068 1 96 . 1 1 18 18 ARG HB3 H 1 1.823 0.02 . 2 . . . . . 18 ARG HB3 . 11068 1 97 . 1 1 18 18 ARG HD2 H 1 3.164 0.02 . 2 . . . . . 18 ARG HD2 . 11068 1 98 . 1 1 18 18 ARG HD3 H 1 3.164 0.02 . 2 . . . . . 18 ARG HD3 . 11068 1 99 . 1 1 18 18 ARG HE H 1 7.5 0.02 . 1 . . . . . 18 ARG HE . 11068 1 100 . 1 1 18 18 ARG HG2 H 1 1.514 0.02 . 2 . . . . . 18 ARG HG2 . 11068 1 101 . 1 1 18 18 ARG HG3 H 1 1.514 0.02 . 2 . . . . . 18 ARG HG3 . 11068 1 102 . 1 1 18 18 ARG HH11 H 1 6.592 0.02 . 2 . . . . . 18 ARG HH11 . 11068 1 103 . 1 1 18 18 ARG HH12 H 1 6.592 0.02 . 2 . . . . . 18 ARG HH12 . 11068 1 104 . 1 1 18 18 ARG HH21 H 1 6.894 0.02 . 2 . . . . . 18 ARG HH21 . 11068 1 105 . 1 1 18 18 ARG HH22 H 1 6.894 0.02 . 2 . . . . . 18 ARG HH22 . 11068 1 106 . 1 1 19 19 CYS H H 1 8.615 0.02 . 1 . . . . . 19 CYS H . 11068 1 107 . 1 1 19 19 CYS HA H 1 5.393 0.02 . 1 . . . . . 19 CYS HA . 11068 1 108 . 1 1 19 19 CYS HB2 H 1 2.839 0.02 . 2 . . . . . 19 CYS HB2 . 11068 1 109 . 1 1 19 19 CYS HB3 H 1 2.839 0.02 . 2 . . . . . 19 CYS HB3 . 11068 1 110 . 1 1 20 20 LYS H H 1 9.446 0.02 . 1 . . . . . 20 LYS H . 11068 1 111 . 1 1 20 20 LYS HA H 1 5.023 0.02 . 1 . . . . . 20 LYS HA . 11068 1 112 . 1 1 20 20 LYS HB2 H 1 1.809 0.02 . 2 . . . . . 20 LYS HB2 . 11068 1 113 . 1 1 20 20 LYS HB3 H 1 1.809 0.02 . 2 . . . . . 20 LYS HB3 . 11068 1 114 . 1 1 20 20 LYS HE2 H 1 2.956 0.02 . 2 . . . . . 20 LYS HE2 . 11068 1 115 . 1 1 20 20 LYS HE3 H 1 2.956 0.02 . 2 . . . . . 20 LYS HE3 . 11068 1 116 . 1 1 20 20 LYS HG2 H 1 1.414 0.02 . 2 . . . . . 20 LYS HG2 . 11068 1 117 . 1 1 20 20 LYS HG3 H 1 1.414 0.02 . 2 . . . . . 20 LYS HG3 . 11068 1 118 . 1 1 20 20 LYS HZ1 H 1 7.646 0.02 . 1 . . . . . 20 LYS QZ . 11068 1 119 . 1 1 20 20 LYS HZ2 H 1 7.646 0.02 . 1 . . . . . 20 LYS QZ . 11068 1 120 . 1 1 20 20 LYS HZ3 H 1 7.646 0.02 . 1 . . . . . 20 LYS QZ . 11068 1 121 . 1 1 21 21 PRO HA H 1 3.845 0.02 . 1 . . . . . 21 PRO HA . 11068 1 122 . 1 1 21 21 PRO HB2 H 1 1.651 0.02 . 1 . . . . . 21 PRO HB2 . 11068 1 123 . 1 1 21 21 PRO HB3 H 1 1.523 0.02 . 1 . . . . . 21 PRO HB3 . 11068 1 124 . 1 1 21 21 PRO HD2 H 1 3.73 0.02 . 1 . . . . . 21 PRO HD2 . 11068 1 125 . 1 1 21 21 PRO HD3 H 1 3.638 0.02 . 1 . . . . . 21 PRO HD3 . 11068 1 126 . 1 1 21 21 PRO HG2 H 1 1.975 0.02 . 1 . . . . . 21 PRO HG2 . 11068 1 127 . 1 1 21 21 PRO HG3 H 1 1.745 0.02 . 1 . . . . . 21 PRO HG3 . 11068 1 128 . 1 1 22 22 THR H H 1 8.048 0.02 . 1 . . . . . 22 THR H . 11068 1 129 . 1 1 22 22 THR HA H 1 4.087 0.02 . 1 . . . . . 22 THR HA . 11068 1 130 . 1 1 22 22 THR HG21 H 1 1.006 0.02 . 1 . . . . . 22 THR MG . 11068 1 131 . 1 1 22 22 THR HG22 H 1 1.006 0.02 . 1 . . . . . 22 THR MG . 11068 1 132 . 1 1 22 22 THR HG23 H 1 1.006 0.02 . 1 . . . . . 22 THR MG . 11068 1 133 . 1 1 23 23 PHE H H 1 7.384 0.02 . 1 . . . . . 23 PHE H . 11068 1 134 . 1 1 23 23 PHE HA H 1 4.438 0.02 . 1 . . . . . 23 PHE HA . 11068 1 135 . 1 1 23 23 PHE HB2 H 1 3.024 0.02 . 2 . . . . . 23 PHE HB2 . 11068 1 136 . 1 1 23 23 PHE HB3 H 1 3.024 0.02 . 2 . . . . . 23 PHE HB3 . 11068 1 137 . 1 1 23 23 PHE HD1 H 1 7.212 0.02 . 3 . . . . . 23 PHE HD1 . 11068 1 138 . 1 1 23 23 PHE HD2 H 1 7.212 0.02 . 3 . . . . . 23 PHE HD2 . 11068 1 139 . 1 1 23 23 PHE HE1 H 1 7.273 0.02 . 3 . . . . . 23 PHE HE1 . 11068 1 140 . 1 1 23 23 PHE HE2 H 1 7.273 0.02 . 3 . . . . . 23 PHE HE2 . 11068 1 stop_ save_