data_20009 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20009 _Entry.Title ; NMR STRUCTURE OF THE MUTANT OF CHIGNOLIN, CLN025 ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2008-01-29 _Entry.Accession_date 2008-01-29 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.112 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Yusuke KATO . . . 20009 2 Miyuki ISHIMURA . . . 20009 3 Shinya HONDA . . . 20009 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20009 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 66 20009 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 . . 2012-06-28 2008-01-29 update BMRB 'coordinate file not annotated' 20009 1 . . 2008-12-30 2008-01-29 original author 'original release' 20009 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1UAO 'Solution structure of chignolin' 20009 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20009 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18950166 _Citation.Full_citation . _Citation.Title 'Crystal structure of a ten-amino acid protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 130 _Citation.Journal_issue 46 _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 15327 _Citation.Page_last 15331 _Citation.Year 2008 _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.Entry_ID _Citation_author.Citation_ID 1 Shinya HONDA . . . 20009 1 2 Toshihiko AKIBA . . . 20009 1 3 Yusuke KATO . . . 20009 1 4 Yoshito SAWADA . . . 20009 1 5 Masakazu SEKIJIMA . . . 20009 1 6 Miyuki ISHIMURA . . . 20009 1 7 Ayako OOISHI . . . 20009 1 8 Hideki WATANABE . . . 20009 1 9 Takayuki ODAHARA . . . 20009 1 10 Kazuaki HARATA . . . 20009 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID BETA-HAIRPIN 20009 1 CIGNOLIN 20009 1 'DE NOVO PROTEIN' 20009 1 'MINIATURE PROTEIN' 20009 1 MINI-PROTEIN 20009 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 20009 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title '10 residue folded peptide designed by segment statistics' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 8 _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 1507 _Citation.Page_last 1518 _Citation.Year 2004 _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.Entry_ID _Citation_author.Citation_ID 1 Shinya HONDA . . . 20009 2 2 Kazuhiko YAMASAKI . . . 20009 2 3 Yoshito SAWADA . . . 20009 2 4 Hisayuki MORII . . . 20009 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20009 _Assembly.ID 1 _Assembly.Name CLN025 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CLN025 1 $CLN025 A . yes native no no . . . 20009 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CLN025 _Entity.Sf_category entity _Entity.Sf_framecode CLN025 _Entity.Entry_ID 20009 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CLN025 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code YYDPETGTWY _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Mutant of Cignolin, CLN025' _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 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation G1Y/G10Y _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1294.336 _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 . TYR . 20009 1 2 . TYR . 20009 1 3 . ASP . 20009 1 4 . PRO . 20009 1 5 . GLU . 20009 1 6 . THR . 20009 1 7 . GLY . 20009 1 8 . THR . 20009 1 9 . TRP . 20009 1 10 . TYR . 20009 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 . TYR 1 1 20009 1 . TYR 2 2 20009 1 . ASP 3 3 20009 1 . PRO 4 4 20009 1 . GLU 5 5 20009 1 . THR 6 6 20009 1 . GLY 7 7 20009 1 . THR 8 8 20009 1 . TRP 9 9 20009 1 . TYR 10 10 20009 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 20009 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CLN025 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . 'Designed protein having an artificial sequence' . . 20009 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 20009 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CLN025 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20009 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20009 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 CLN025 'natural abundance' . . 1 $CLN025 . . 2 . . mM . . . . 20009 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 20009 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 20009 1 4 DSS 'natural abundance' . . . . . . 0.01 . . % . . . . 20009 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 20009 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 20009 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 20009 _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 pH 5.7 . pH 20009 1 pressure 1 . atm 20009 1 temperature 298 . K 20009 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 20009 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 20009 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 20009 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 20009 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 20009 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20009 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 20009 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 20009 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20009 3 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 20009 _Software.ID 4 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 20009 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 20009 4 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 20009 _Software.ID 5 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 20009 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 20009 5 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 20009 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with a Varian triple resonance probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 20009 _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 Varian INOVA . 600 'equipped with a Varian triple resonance probe' . . 20009 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 20009 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20009 1 2 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20009 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20009 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 20009 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 20009 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 20009 _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 3 '2D 1H-1H TOCSY' . . . 20009 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.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 TYR H H 1 8.555 0.001 . 1 . . . . 1 Y H . 20009 1 2 . 1 1 1 1 TYR HA H 1 4.161 0.004 . 1 . . . . 1 Y HA . 20009 1 3 . 1 1 1 1 TYR HB2 H 1 2.685 0.003 . 2 . . . . 1 Y HB2 . 20009 1 4 . 1 1 1 1 TYR HB3 H 1 2.855 0.003 . 2 . . . . 1 Y HB3 . 20009 1 5 . 1 1 1 1 TYR HD1 H 1 6.965 0.004 . 3 . . . . 1 Y QD . 20009 1 6 . 1 1 1 1 TYR HD2 H 1 6.965 0.004 . 3 . . . . 1 Y QD . 20009 1 7 . 1 1 1 1 TYR HE1 H 1 6.785 0.002 . 3 . . . . 1 Y QE . 20009 1 8 . 1 1 1 1 TYR HE2 H 1 6.785 0.002 . 3 . . . . 1 Y QE . 20009 1 9 . 1 1 2 2 TYR H H 1 8.556 0.001 . 1 . . . . 2 Y H . 20009 1 10 . 1 1 2 2 TYR HA H 1 4.511 0.002 . 1 . . . . 2 Y HA . 20009 1 11 . 1 1 2 2 TYR HB2 H 1 2.042 0.002 . 2 . . . . 2 Y HB2 . 20009 1 12 . 1 1 2 2 TYR HB3 H 1 2.382 0.003 . 2 . . . . 2 Y HB3 . 20009 1 13 . 1 1 2 2 TYR HD1 H 1 6.457 0.004 . 3 . . . . 2 Y QD . 20009 1 14 . 1 1 2 2 TYR HD2 H 1 6.457 0.004 . 3 . . . . 2 Y QD . 20009 1 15 . 1 1 2 2 TYR HE1 H 1 6.216 0.004 . 3 . . . . 2 Y QE . 20009 1 16 . 1 1 2 2 TYR HE2 H 1 6.216 0.004 . 3 . . . . 2 Y QE . 20009 1 17 . 1 1 3 3 ASP H H 1 8.337 0.000 . 1 . . . . 3 D H . 20009 1 18 . 1 1 3 3 ASP HA H 1 4.953 0.000 . 1 . . . . 3 D HA . 20009 1 19 . 1 1 3 3 ASP HB2 H 1 2.540 0.006 . 2 . . . . 3 D HB2 . 20009 1 20 . 1 1 3 3 ASP HB3 H 1 2.970 0.002 . 2 . . . . 3 D HB3 . 20009 1 21 . 1 1 4 4 PRO HA H 1 4.064 0.005 . 1 . . . . 4 P HA . 20009 1 22 . 1 1 4 4 PRO HB2 H 1 2.385 0.002 . 2 . . . . 4 P QB . 20009 1 23 . 1 1 4 4 PRO HB3 H 1 2.385 0.002 . 2 . . . . 4 P QB . 20009 1 24 . 1 1 4 4 PRO HD2 H 1 3.958 0.002 . 2 . . . . 4 P QD . 20009 1 25 . 1 1 4 4 PRO HD3 H 1 3.958 0.002 . 2 . . . . 4 P QD . 20009 1 26 . 1 1 4 4 PRO HG2 H 1 2.060 0.006 . 2 . . . . 4 P QG . 20009 1 27 . 1 1 4 4 PRO HG3 H 1 2.060 0.006 . 2 . . . . 4 P QG . 20009 1 28 . 1 1 5 5 GLU H H 1 8.140 0.001 . 1 . . . . 5 E H . 20009 1 29 . 1 1 5 5 GLU HA H 1 4.161 0.003 . 1 . . . . 5 E HA . 20009 1 30 . 1 1 5 5 GLU HB2 H 1 2.145 0.000 . 2 . . . . 5 E HB2 . 20009 1 31 . 1 1 5 5 GLU HB3 H 1 2.219 0.001 . 2 . . . . 5 E HB3 . 20009 1 32 . 1 1 5 5 GLU HG2 H 1 2.337 0.003 . 2 . . . . 5 E QG . 20009 1 33 . 1 1 5 5 GLU HG3 H 1 2.337 0.003 . 2 . . . . 5 E QG . 20009 1 34 . 1 1 6 6 THR H H 1 7.254 0.003 . 1 . . . . 6 T H . 20009 1 35 . 1 1 6 6 THR HA H 1 4.348 0.001 . 1 . . . . 6 T HA . 20009 1 36 . 1 1 6 6 THR HB H 1 4.348 0.001 . 1 . . . . 6 T HB . 20009 1 37 . 1 1 6 6 THR HG21 H 1 1.209 0.002 . 1 . . . . 6 T QG2 . 20009 1 38 . 1 1 6 6 THR HG22 H 1 1.209 0.002 . 1 . . . . 6 T QG2 . 20009 1 39 . 1 1 6 6 THR HG23 H 1 1.209 0.002 . 1 . . . . 6 T QG2 . 20009 1 40 . 1 1 7 7 GLY H H 1 8.303 0.001 . 1 . . . . 7 G H . 20009 1 41 . 1 1 7 7 GLY HA2 H 1 4.019 0.006 . 2 . . . . 7 G HA2 . 20009 1 42 . 1 1 7 7 GLY HA3 H 1 3.734 0.007 . 2 . . . . 7 G HA3 . 20009 1 43 . 1 1 8 8 THR H H 1 7.233 0.001 . 1 . . . . 8 T H . 20009 1 44 . 1 1 8 8 THR HA H 1 4.447 0.000 . 1 . . . . 8 T HA . 20009 1 45 . 1 1 8 8 THR HB H 1 3.907 0.001 . 1 . . . . 8 T HB . 20009 1 46 . 1 1 8 8 THR HG21 H 1 0.986 0.002 . 1 . . . . 8 T QG2 . 20009 1 47 . 1 1 8 8 THR HG22 H 1 0.986 0.002 . 1 . . . . 8 T QG2 . 20009 1 48 . 1 1 8 8 THR HG23 H 1 0.986 0.002 . 1 . . . . 8 T QG2 . 20009 1 49 . 1 1 9 9 TRP H H 1 8.501 0.000 . 1 . . . . 9 W H . 20009 1 50 . 1 1 9 9 TRP HA H 1 5.022 0.001 . 1 . . . . 9 W HA . 20009 1 51 . 1 1 9 9 TRP HB2 H 1 3.075 0.002 . 2 . . . . 9 W HB2 . 20009 1 52 . 1 1 9 9 TRP HB3 H 1 3.236 0.005 . 2 . . . . 9 W HB3 . 20009 1 53 . 1 1 9 9 TRP HD1 H 1 7.265 0.002 . 1 . . . . 9 W HD1 . 20009 1 54 . 1 1 9 9 TRP HE1 H 1 10.088 0.002 . 1 . . . . 9 W HE1 . 20009 1 55 . 1 1 9 9 TRP HE3 H 1 7.344 0.003 . 1 . . . . 9 W HE3 . 20009 1 56 . 1 1 9 9 TRP HH2 H 1 6.838 0.005 . 1 . . . . 9 W HH2 . 20009 1 57 . 1 1 9 9 TRP HZ2 H 1 7.130 0.008 . 1 . . . . 9 W HZ2 . 20009 1 58 . 1 1 9 9 TRP HZ3 H 1 7.072 0.007 . 1 . . . . 9 W HZ3 . 20009 1 59 . 1 1 10 10 TYR H H 1 8.369 0.001 . 1 . . . . 10 Y H . 20009 1 60 . 1 1 10 10 TYR HA H 1 4.385 0.001 . 1 . . . . 10 Y HA . 20009 1 61 . 1 1 10 10 TYR HB2 H 1 2.477 0.003 . 2 . . . . 10 Y HB2 . 20009 1 62 . 1 1 10 10 TYR HB3 H 1 2.917 0.007 . 2 . . . . 10 Y HB3 . 20009 1 63 . 1 1 10 10 TYR HD1 H 1 6.932 0.004 . 3 . . . . 10 Y QD . 20009 1 64 . 1 1 10 10 TYR HD2 H 1 6.932 0.004 . 3 . . . . 10 Y QD . 20009 1 65 . 1 1 10 10 TYR HE1 H 1 6.662 0.002 . 3 . . . . 10 Y QE . 20009 1 66 . 1 1 10 10 TYR HE2 H 1 6.662 0.002 . 3 . . . . 10 Y QE . 20009 1 stop_ save_