data_20079 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20079 _Entry.Title ; NMR solution structure of the loopregion Tyr67 - Leu77 of visual arrestin in complex with lightactivated rhodopsin ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-03-29 _Entry.Accession_date 2009-03-29 _Entry.Last_release_date 2010-01-07 _Entry.Original_release_date 2010-01-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _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 Sophie Feuerstein . E. . 20079 2 Rudolf Hartmann . . . 20079 3 Bernd Koenig . W. . 20079 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 20079 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID arrestin . 20079 complex . 20079 GPCR . 20079 helix . 20079 loopregion . 20079 peptide . 20079 rhodopsin . 20079 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20079 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 74 20079 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 . . 2010-01-07 2009-03-29 original author . 20079 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20079 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19835414 _Citation.Full_citation . _Citation.Title 'Helix formation in arrestin accompanies recognition of photoactivated rhodopsin.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 48 _Citation.Journal_issue 45 _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 10733 _Citation.Page_last 10742 _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.Entry_ID _Citation_author.Citation_ID 1 Sophie Feuerstein . E. . 20079 1 2 Alexander Pulvermuller . . . 20079 1 3 Rudolf Hartmann . . . 20079 1 4 Joachim Granzin . . . 20079 1 5 Matthias Stoldt . . . 20079 1 6 Peter Henklein . . . 20079 1 7 Oliver Ernst . P. . 20079 1 8 Martin Heck . . . 20079 1 9 Dieter Willbold . . . 20079 1 10 Bernd Koenig . W. . 20079 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20079 _Assembly.ID 1 _Assembly.Name rhodopsin-jue11-complex _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 Arr67_77 1 $Arr67_77 A . yes native no no . . . 20079 1 2 rhodopsin 2 $rhodopsin B . no native no no . . . 20079 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Arr67_77 _Entity.Sf_category entity _Entity.Sf_framecode Arr67_77 _Entity.Entry_ID 20079 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Arr67_77 _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 YGQEDIDVMGL _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 11 _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 67 TYR . 20079 1 2 68 GLY . 20079 1 3 69 GLN . 20079 1 4 70 GLU . 20079 1 5 71 ASP . 20079 1 6 72 ILE . 20079 1 7 73 ASP . 20079 1 8 74 VAL . 20079 1 9 75 MET . 20079 1 10 76 GLY . 20079 1 11 77 LEU . 20079 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 20079 1 . GLY 2 2 20079 1 . GLN 3 3 20079 1 . GLU 4 4 20079 1 . ASP 5 5 20079 1 . ILE 6 6 20079 1 . ASP 7 7 20079 1 . VAL 8 8 20079 1 . MET 9 9 20079 1 . GLY 10 10 20079 1 . LEU 11 11 20079 1 stop_ save_ save_rhodopsin _Entity.Sf_category entity _Entity.Sf_framecode rhodopsin _Entity.Entry_ID 20079 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name rhodopsin _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 . _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 . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _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 created by annotator.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . . 1 1 20079 2 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 20079 _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 $Arr67_77 . 9913 organism . 'Bos taurus' cow . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 20079 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 20079 _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 $Arr67_77 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20079 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20079 _Sample.ID 1 _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 Arr67_77 'natural abundance' . . 1 $Arr67_77 . . 2 . . mM . . . . 20079 1 2 rhodopsin 'natural abundance' . . 2 $rhodopsin . . 50 . . uM . . . . 20079 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 20079 1 4 'potassium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 20079 1 5 D2O 'natural abundance' . . . . . . 10 . . v/v . . . . 20079 1 6 H2O 'natural abundance' . . . . . . 90 . . v/v . . . . 20079 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 20079 _Sample.ID 2 _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 Arr67_77 'natural abundance' . . 1 $Arr67_77 . . 1 . . mM . . . . 20079 2 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 20079 2 3 'potassium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 20079 2 4 D2O 'natural abundance' . . . . . . 10 . . v/v . . . . 20079 2 5 H2O 'natural abundance' . . . . . . 90 . . v/v . . . . 20079 2 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 20079 _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 6.6 . pH 20079 1 pressure 1.0 . atm 20079 1 temperature 283 . K 20079 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 20079 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 20079 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 20079 1 processing 20079 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 20079 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 20079 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20079 2 'data analysis' 20079 2 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 20079 _Software.ID 3 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 20079 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 20079 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 20079 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 20079 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 20079 4 'structure solution' 20079 4 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 20079 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 20079 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _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 20079 _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 . 800 . . . 20079 1 2 spectrometer_2 Varian INOVA . 600 . . . 20079 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 20079 _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 . . . . . . . . . . . . . . . . . . . . . 20079 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 20079 1 3 T-ROESY no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 20079 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 20079 _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 0.00 internal direct 1.000000000 . . . . . . . . . 20079 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 20079 _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-1H NOESY' . . . 20079 1 2 '2D 1H-1H TOCSY' . . . 20079 1 3 T-ROESY . . . 20079 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 HA H 1 4.138 0.020 . 1 . . . . 67 TYR HA . 20079 1 2 . 1 1 1 1 TYR HB2 H 1 3.054 0.020 . 1 . . . . 67 TYR HB2 . 20079 1 3 . 1 1 1 1 TYR HB3 H 1 3.054 0.020 . 1 . . . . 67 TYR HB3 . 20079 1 4 . 1 1 1 1 TYR HD1 H 1 7.109 0.020 . 1 . . . . 67 TYR HD1 . 20079 1 5 . 1 1 1 1 TYR HD2 H 1 7.109 0.020 . 1 . . . . 67 TYR HD2 . 20079 1 6 . 1 1 1 1 TYR HE1 H 1 6.822 0.020 . 1 . . . . 67 TYR HE1 . 20079 1 7 . 1 1 1 1 TYR HE2 H 1 6.822 0.020 . 1 . . . . 67 TYR HE2 . 20079 1 8 . 1 1 2 2 GLY H H 1 8.803 0.020 . 1 . . . . 68 GLY H . 20079 1 9 . 1 1 2 2 GLY HA2 H 1 3.938 0.020 . 2 . . . . 68 GLY HA2 . 20079 1 10 . 1 1 2 2 GLY HA3 H 1 3.851 0.020 . 2 . . . . 68 GLY HA3 . 20079 1 11 . 1 1 3 3 GLN H H 1 8.547 0.020 . 1 . . . . 69 GLN H . 20079 1 12 . 1 1 3 3 GLN HA H 1 4.212 0.020 . 1 . . . . 69 GLN HA . 20079 1 13 . 1 1 3 3 GLN HB2 H 1 2.063 0.020 . 2 . . . . 69 GLN HB2 . 20079 1 14 . 1 1 3 3 GLN HB3 H 1 1.973 0.020 . 2 . . . . 69 GLN HB3 . 20079 1 15 . 1 1 3 3 GLN HE21 H 1 6.887 0.020 . 1 . . . . 69 GLN HE21 . 20079 1 16 . 1 1 3 3 GLN HE22 H 1 7.712 0.020 . 1 . . . . 69 GLN HE22 . 20079 1 17 . 1 1 3 3 GLN HG2 H 1 2.323 0.020 . 1 . . . . 69 GLN HG2 . 20079 1 18 . 1 1 3 3 GLN HG3 H 1 2.323 0.020 . 1 . . . . 69 GLN HG3 . 20079 1 19 . 1 1 4 4 GLU H H 1 8.698 0.020 . 1 . . . . 70 GLU H . 20079 1 20 . 1 1 4 4 GLU HA H 1 4.221 0.020 . 1 . . . . 70 GLU HA . 20079 1 21 . 1 1 4 4 GLU HB2 H 1 2.003 0.020 . 2 . . . . 70 GLU HB2 . 20079 1 22 . 1 1 4 4 GLU HB3 H 1 1.891 0.020 . 2 . . . . 70 GLU HB3 . 20079 1 23 . 1 1 4 4 GLU HG2 H 1 2.228 0.020 . 1 . . . . 70 GLU HG2 . 20079 1 24 . 1 1 4 4 GLU HG3 H 1 2.228 0.020 . 1 . . . . 70 GLU HG3 . 20079 1 25 . 1 1 5 5 ASP H H 1 8.250 0.020 . 1 . . . . 71 ASP H . 20079 1 26 . 1 1 5 5 ASP HA H 1 4.532 0.020 . 1 . . . . 71 ASP HA . 20079 1 27 . 1 1 5 5 ASP HB2 H 1 2.659 0.020 . 2 . . . . 71 ASP HB2 . 20079 1 28 . 1 1 5 5 ASP HB3 H 1 2.537 0.020 . 2 . . . . 71 ASP HB3 . 20079 1 29 . 1 1 6 6 ILE H H 1 7.934 0.020 . 1 . . . . 72 ILE H . 20079 1 30 . 1 1 6 6 ILE HA H 1 4.058 0.020 . 1 . . . . 72 ILE HA . 20079 1 31 . 1 1 6 6 ILE HB H 1 1.819 0.020 . 1 . . . . 72 ILE HB . 20079 1 32 . 1 1 6 6 ILE HD11 H 1 0.834 0.020 . 1 . . . . 72 ILE HD1 . 20079 1 33 . 1 1 6 6 ILE HD12 H 1 0.834 0.020 . 1 . . . . 72 ILE HD1 . 20079 1 34 . 1 1 6 6 ILE HD13 H 1 0.834 0.020 . 1 . . . . 72 ILE HD1 . 20079 1 35 . 1 1 6 6 ILE HG12 H 1 1.394 0.020 . 1 . . . . 72 ILE HG12 . 20079 1 36 . 1 1 6 6 ILE HG13 H 1 1.394 0.020 . 1 . . . . 72 ILE HG13 . 20079 1 37 . 1 1 6 6 ILE HG21 H 1 1.113 0.020 . 1 . . . . 72 ILE HG2 . 20079 1 38 . 1 1 6 6 ILE HG22 H 1 1.113 0.020 . 1 . . . . 72 ILE HG2 . 20079 1 39 . 1 1 6 6 ILE HG23 H 1 1.113 0.020 . 1 . . . . 72 ILE HG2 . 20079 1 40 . 1 1 7 7 ASP H H 1 8.422 0.020 . 1 . . . . 73 ASP H . 20079 1 41 . 1 1 7 7 ASP HA H 1 4.558 0.020 . 1 . . . . 73 ASP HA . 20079 1 42 . 1 1 7 7 ASP HB2 H 1 2.662 0.020 . 2 . . . . 73 ASP HB2 . 20079 1 43 . 1 1 7 7 ASP HB3 H 1 2.559 0.020 . 2 . . . . 73 ASP HB3 . 20079 1 44 . 1 1 8 8 VAL H H 1 8.055 0.020 . 1 . . . . 74 VAL H . 20079 1 45 . 1 1 8 8 VAL HA H 1 4.067 0.020 . 1 . . . . 74 VAL HA . 20079 1 46 . 1 1 8 8 VAL HB H 1 2.120 0.020 . 1 . . . . 74 VAL HB . 20079 1 47 . 1 1 8 8 VAL HG11 H 1 0.889 0.020 . 1 . . . . 74 VAL HG1 . 20079 1 48 . 1 1 8 8 VAL HG12 H 1 0.889 0.020 . 1 . . . . 74 VAL HG1 . 20079 1 49 . 1 1 8 8 VAL HG13 H 1 0.889 0.020 . 1 . . . . 74 VAL HG1 . 20079 1 50 . 1 1 8 8 VAL HG21 H 1 0.889 0.020 . 1 . . . . 74 VAL HG2 . 20079 1 51 . 1 1 8 8 VAL HG22 H 1 0.889 0.020 . 1 . . . . 74 VAL HG2 . 20079 1 52 . 1 1 8 8 VAL HG23 H 1 0.889 0.020 . 1 . . . . 74 VAL HG2 . 20079 1 53 . 1 1 9 9 MET H H 1 8.374 0.020 . 1 . . . . 75 MET H . 20079 1 54 . 1 1 9 9 MET HA H 1 4.425 0.020 . 1 . . . . 75 MET HA . 20079 1 55 . 1 1 9 9 MET HB2 H 1 2.039 0.020 . 1 . . . . 75 MET HB2 . 20079 1 56 . 1 1 9 9 MET HB3 H 1 2.039 0.020 . 1 . . . . 75 MET HB3 . 20079 1 57 . 1 1 9 9 MET HE1 H 1 2.614 0.020 . 1 . . . . 75 MET HE . 20079 1 58 . 1 1 9 9 MET HE2 H 1 2.614 0.020 . 1 . . . . 75 MET HE . 20079 1 59 . 1 1 9 9 MET HE3 H 1 2.614 0.020 . 1 . . . . 75 MET HE . 20079 1 60 . 1 1 9 9 MET HG2 H 1 2.503 0.020 . 1 . . . . 75 MET HG2 . 20079 1 61 . 1 1 9 9 MET HG3 H 1 2.503 0.020 . 1 . . . . 75 MET HG3 . 20079 1 62 . 1 1 10 10 GLY H H 1 8.362 0.020 . 1 . . . . 76 GLY H . 20079 1 63 . 1 1 10 10 GLY HA2 H 1 3.927 0.020 . 2 . . . . 76 GLY HA2 . 20079 1 64 . 1 1 10 10 GLY HA3 H 1 3.834 0.020 . 2 . . . . 76 GLY HA3 . 20079 1 65 . 1 1 11 11 LEU H H 1 7.763 0.020 . 1 . . . . 77 LEU H . 20079 1 66 . 1 1 11 11 LEU HA H 1 4.148 0.020 . 1 . . . . 77 LEU HA . 20079 1 67 . 1 1 11 11 LEU HB2 H 1 1.566 0.020 . 2 . . . . 77 LEU HB2 . 20079 1 68 . 1 1 11 11 LEU HB3 H 1 1.532 0.020 . 2 . . . . 77 LEU HB3 . 20079 1 69 . 1 1 11 11 LEU HD11 H 1 0.832 0.020 . 1 . . . . 77 LEU HD1 . 20079 1 70 . 1 1 11 11 LEU HD12 H 1 0.832 0.020 . 1 . . . . 77 LEU HD1 . 20079 1 71 . 1 1 11 11 LEU HD13 H 1 0.832 0.020 . 1 . . . . 77 LEU HD1 . 20079 1 72 . 1 1 11 11 LEU HD21 H 1 0.832 0.020 . 1 . . . . 77 LEU HD2 . 20079 1 73 . 1 1 11 11 LEU HD22 H 1 0.832 0.020 . 1 . . . . 77 LEU HD2 . 20079 1 74 . 1 1 11 11 LEU HD23 H 1 0.832 0.020 . 1 . . . . 77 LEU HD2 . 20079 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20079 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 100 _Conformer_stat_list.Conformer_submitted_total_num 20 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'lowest energy' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20079 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'simulated annealing' . . . 20079 1 stop_ save_