data_20109 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20109 _Entry.Title ; CHARACTERIZATION OF THE LIGAND-FREE CONSTITUTIVE ACTIVITY OF THE THROMBOXANE A2 RECEPTOR BY THE INTEGRATED APPROACHES OF NMR SPECTROSCOPY AND A RECOMBINANT RECEPTOR ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-12-09 _Entry.Accession_date 2009-12-09 _Entry.Last_release_date 2011-02-14 _Entry.Original_release_date 2011-02-14 _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 Annirudha Chillar . . . 20109 2 Jiaxin Wu . . . 20109 3 Vanessa Cervantes . . . 20109 4 Ke-He Ruan . . . 20109 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' 'Center for Experimental Therapeutics and Pharmacoinformatics' . 20109 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Calcium binding proteins' . 20109 'Calcium intracellular release' . 20109 'Cyclooxygenase (COX) pathway' . 20109 'G protein coupled receptors (GPCR)' . 20109 'Membrane lipids' . 20109 NMR . 20109 Prostaglandins . 20109 'Protein-protein interactions' . 20109 'Receptor modification' . 20109 'Receptor structure-function' . 20109 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20109 conformer_family_coord_set 1 20109 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 104 20109 'conformer coordinate sets' 1 20109 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 . . 2011-02-14 2009-12-09 original author . 20109 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 20109 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20590159 _Citation.Full_citation . _Citation.Title 'Structural and functional analysis of the C-terminus of Galphaq in complex with the human thromboxane A2 receptor provides evidence of constitutive activity' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 49 _Citation.Journal_issue 30 _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 6365 _Citation.Page_last 6374 _Citation.Year 2010 _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 Annirudha Chillar . . . 20109 1 2 Jiaxin Wu . . . 20109 1 3 Vanessa Cervantes . . . 20109 1 4 Ke-He Ruan . . . 20109 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20109 _Assembly.ID 1 _Assembly.Name '15-residue peptide corresponding to the C-terminal domain of the Gq protein alpha subunit (Gaq-Ct peptide)' _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 'Gaq-Ct peptide' 1 $entity A . yes native no no . . . 20109 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes GenBank AAB06875 . . 'solution NMR' . . . 20109 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 20109 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Gaq-Ct peptide' _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 KDTILQLNLKEYNLV _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 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment '15-residue peptide corresponding to the C-terminal domain of the Gq protein alpha subunit (Gaq-Ct peptide)' _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 20112 . Gaq-Ct_peptide . . . . . 100.00 15 100.00 100.00 9.77e+00 . . . . 20109 1 2 no BMRB 20118 . C-terminal_domain_of_the_Gq_protein_alpha_subunit . . . . . 100.00 15 100.00 100.00 9.77e+00 . . . . 20109 1 3 no EMBL CAG08422 . "unnamed protein product [Tetraodon nigroviridis]" . . . . . 100.00 502 100.00 100.00 5.28e+00 . . . . 20109 1 4 no GB ACF47673 . "guanine nucleotide-binding protein q polypeptide, partial [Capra hircus]" . . . . . 100.00 113 100.00 100.00 6.86e+00 . . . . 20109 1 5 no GB ACF47675 . "guanine nucleotide-binding protein alpha 11, partial [Capra hircus]" . . . . . 100.00 62 100.00 100.00 3.79e+00 . . . . 20109 1 6 no GB EGW10015 . "Guanine nucleotide-binding protein G(q) subunit alpha [Cricetulus griseus]" . . . . . 100.00 112 100.00 100.00 6.74e+00 . . . . 20109 1 7 no GB EGW13773 . "Guanine nucleotide-binding protein subunit alpha-11, partial [Cricetulus griseus]" . . . . . 100.00 61 100.00 100.00 3.86e+00 . . . . 20109 1 8 no GB EHB02791 . "Guanine nucleotide-binding protein subunit alpha-11 [Heterocephalus glaber]" . . . . . 100.00 88 100.00 100.00 4.60e+00 . . . . 20109 1 9 no REF XP_004048208 . "PREDICTED: guanine nucleotide-binding protein G(q) subunit alpha [Gorilla gorilla gorilla]" . . . . . 100.00 112 100.00 100.00 6.74e+00 . . . . 20109 1 10 no REF XP_004059801 . "PREDICTED: uncharacterized protein LOC101129671 [Gorilla gorilla gorilla]" . . . . . 100.00 634 100.00 100.00 5.36e+00 . . . . 20109 1 11 no REF XP_005431300 . "PREDICTED: guanine nucleotide-binding protein G(q) subunit alpha-like [Geospiza fortis]" . . . . . 100.00 136 100.00 100.00 8.58e+00 . . . . 20109 1 12 no REF XP_005642455 . "PREDICTED: guanine nucleotide-binding protein subunit alpha-11 [Canis lupus familiaris]" . . . . . 100.00 165 100.00 100.00 2.20e+00 . . . . 20109 1 13 no REF XP_008508489 . "PREDICTED: guanine nucleotide-binding protein subunit alpha-11-like [Equus przewalskii]" . . . . . 100.00 430 100.00 100.00 4.78e+00 . . . . 20109 1 stop_ 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 . LYS . 20109 1 2 . ASP . 20109 1 3 . THR . 20109 1 4 . ILE . 20109 1 5 . LEU . 20109 1 6 . GLN . 20109 1 7 . LEU . 20109 1 8 . ASN . 20109 1 9 . LEU . 20109 1 10 . LYS . 20109 1 11 . GLU . 20109 1 12 . TYR . 20109 1 13 . ASN . 20109 1 14 . LEU . 20109 1 15 . VAL . 20109 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 . LYS 1 1 20109 1 . ASP 2 2 20109 1 . THR 3 3 20109 1 . ILE 4 4 20109 1 . LEU 5 5 20109 1 . GLN 6 6 20109 1 . LEU 7 7 20109 1 . ASN 8 8 20109 1 . LEU 9 9 20109 1 . LYS 10 10 20109 1 . GLU 11 11 20109 1 . TYR 12 12 20109 1 . ASN 13 13 20109 1 . LEU 14 14 20109 1 . VAL 15 15 20109 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 20109 _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 $entity . . organism . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20109 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 20109 _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 $entity . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20109 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20109 _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 'Gaq-Ct peptide' 'natural abundance' . . 1 $entity . . 1.1 . . mM . . . . 20109 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 20109 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 20109 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 20109 _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 temperature 293 . K 20109 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 20109 _Software.ID 1 _Software.Name FELIX _Software.Version 2000 _Software.Details InsightII loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 20109 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20109 1 'chemical shift calculation' 20109 1 'data analysis' 20109 1 'peak picking' 20109 1 processing 20109 1 refinement 20109 1 'structure solution' 20109 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 20109 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 20109 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 20109 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 20109 _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 . . . . . . . . . . . . . . . . 20109 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20109 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20109 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 20109 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Chemical shift was referenced to the internal standard DSS (contained in the D2O)' 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 . . . . . . . . . 20109 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 20109 _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 DQF-COSY' . . . 20109 1 2 '2D 1H-1H TOCSY' . . . 20109 1 3 '2D 1H-1H NOESY' . . . 20109 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $Felix . . 20109 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 LYS HA H 1 3.88 . . 1 . . . . 1 LYS HA . 20109 1 2 . 1 1 1 1 LYS HB2 H 1 1.78 . . . . . . . 1 LYS HB2 . 20109 1 3 . 1 1 1 1 LYS HD2 H 1 1.57 . . . . . . . 1 LYS HD2 . 20109 1 4 . 1 1 1 1 LYS HE2 H 1 2.87 . . . . . . . 1 LYS HE2 . 20109 1 5 . 1 1 1 1 LYS HG2 H 1 1.31 . . . . . . . 1 LYS HG2 . 20109 1 6 . 1 1 1 1 LYS HZ1 H 1 7.42 . . 1 . . . . 1 LYS QZ . 20109 1 7 . 1 1 1 1 LYS HZ2 H 1 7.42 . . 1 . . . . 1 LYS QZ . 20109 1 8 . 1 1 1 1 LYS HZ3 H 1 7.42 . . 1 . . . . 1 LYS QZ . 20109 1 9 . 1 1 2 2 ASP H H 1 8.79 . . 1 . . . . 2 ASP H . 20109 1 10 . 1 1 2 2 ASP HA H 1 4.63 . . 1 . . . . 2 ASP HA . 20109 1 11 . 1 1 2 2 ASP HB2 H 1 2.59 . . . . . . . 2 ASP HB2 . 20109 1 12 . 1 1 2 2 ASP HB3 H 1 2.71 . . . . . . . 2 ASP HB3 . 20109 1 13 . 1 1 3 3 THR H H 1 8.26 . . 1 . . . . 3 THR H . 20109 1 14 . 1 1 3 3 THR HA H 1 4.16 . . 1 . . . . 3 THR HA . 20109 1 15 . 1 1 3 3 THR HB H 1 4.02 . . 1 . . . . 3 THR HB . 20109 1 16 . 1 1 3 3 THR HG21 H 1 1.05 . . 1 . . . . 3 THR HG1 . 20109 1 17 . 1 1 3 3 THR HG22 H 1 1.05 . . 1 . . . . 3 THR HG1 . 20109 1 18 . 1 1 3 3 THR HG23 H 1 1.05 . . 1 . . . . 3 THR HG1 . 20109 1 19 . 1 1 4 4 ILE H H 1 8.09 . . 1 . . . . 4 ILE H . 20109 1 20 . 1 1 4 4 ILE HA H 1 4.02 . . 1 . . . . 4 ILE HA . 20109 1 21 . 1 1 4 4 ILE HB H 1 1.71 . . 1 . . . . 4 ILE HB . 20109 1 22 . 1 1 4 4 ILE HD11 H 1 0.71 . . 1 . . . . 4 ILE MD . 20109 1 23 . 1 1 4 4 ILE HD12 H 1 0.71 . . 1 . . . . 4 ILE MD . 20109 1 24 . 1 1 4 4 ILE HD13 H 1 0.71 . . 1 . . . . 4 ILE MD . 20109 1 25 . 1 1 4 4 ILE HG12 H 1 1.03 . . . . . . . 4 ILE HG12 . 20109 1 26 . 1 1 4 4 ILE HG13 H 1 1.33 . . . . . . . 4 ILE HG13 . 20109 1 27 . 1 1 4 4 ILE HG21 H 1 0.75 . . 1 . . . . 4 ILE MG . 20109 1 28 . 1 1 4 4 ILE HG22 H 1 0.75 . . 1 . . . . 4 ILE MG . 20109 1 29 . 1 1 4 4 ILE HG23 H 1 0.75 . . 1 . . . . 4 ILE MG . 20109 1 30 . 1 1 5 5 LEU H H 1 8.19 . . 1 . . . . 5 LEU H . 20109 1 31 . 1 1 5 5 LEU HA H 1 4.21 . . 1 . . . . 5 LEU HA . 20109 1 32 . 1 1 5 5 LEU HB2 H 1 1.45 . . . . . . . 5 LEU HB2 . 20109 1 33 . 1 1 5 5 LEU HD11 H 1 0.73 . . . . . . . 5 LEU MD1 . 20109 1 34 . 1 1 5 5 LEU HD12 H 1 0.73 . . . . . . . 5 LEU MD1 . 20109 1 35 . 1 1 5 5 LEU HD13 H 1 0.73 . . . . . . . 5 LEU MD1 . 20109 1 36 . 1 1 5 5 LEU HD21 H 1 0.77 . . . . . . . 5 LEU MD2 . 20109 1 37 . 1 1 5 5 LEU HD22 H 1 0.77 . . . . . . . 5 LEU MD2 . 20109 1 38 . 1 1 5 5 LEU HD23 H 1 0.77 . . . . . . . 5 LEU MD2 . 20109 1 39 . 1 1 5 5 LEU HG H 1 1.43 . . 1 . . . . 5 LEU HG . 20109 1 40 . 1 1 6 6 GLN H H 1 8.22 . . 1 . . . . 6 GLN H . 20109 1 41 . 1 1 6 6 GLN HA H 1 4.20 . . 1 . . . . 6 GLN HA . 20109 1 42 . 1 1 6 6 GLN HB2 H 1 1.85 . . . . . . . 6 GLN HB2 . 20109 1 43 . 1 1 6 6 GLN HB3 H 1 1.94 . . . . . . . 6 GLN HB3 . 20109 1 44 . 1 1 6 6 GLN HG2 H 1 2.19 . . . . . . . 6 GLN HG2 . 20109 1 45 . 1 1 7 7 LEU H H 1 8.24 . . 1 . . . . 7 LEU H . 20109 1 46 . 1 1 7 7 LEU HA H 1 4.23 . . 1 . . . . 7 LEU HA . 20109 1 47 . 1 1 7 7 LEU HB2 H 1 1.49 . . . . . . . 7 LEU HB2 . 20109 1 48 . 1 1 7 7 LEU HB3 H 1 1.43 . . . . . . . 7 LEU HB3 . 20109 1 49 . 1 1 7 7 LEU HD11 H 1 0.73 . . . . . . . 7 LEU MD1 . 20109 1 50 . 1 1 7 7 LEU HD12 H 1 0.73 . . . . . . . 7 LEU MD1 . 20109 1 51 . 1 1 7 7 LEU HD13 H 1 0.73 . . . . . . . 7 LEU MD1 . 20109 1 52 . 1 1 7 7 LEU HD21 H 1 0.77 . . . . . . . 7 LEU MD2 . 20109 1 53 . 1 1 7 7 LEU HD22 H 1 0.77 . . . . . . . 7 LEU MD2 . 20109 1 54 . 1 1 7 7 LEU HD23 H 1 0.77 . . . . . . . 7 LEU MD2 . 20109 1 55 . 1 1 8 8 ASN H H 1 8.28 . . 1 . . . . 8 ASN H . 20109 1 56 . 1 1 8 8 ASN HA H 1 4.49 . . 1 . . . . 8 ASN HA . 20109 1 57 . 1 1 8 8 ASN HB2 H 1 2.50 . . . . . . . 8 ASN HB2 . 20109 1 58 . 1 1 8 8 ASN HB3 H 1 2.59 . . . . . . . 8 ASN HB3 . 20109 1 59 . 1 1 9 9 LEU H H 1 8.03 . . 1 . . . . 9 LEU H . 20109 1 60 . 1 1 9 9 LEU HA H 1 4.19 . . 1 . . . . 9 LEU HA . 20109 1 61 . 1 1 9 9 LEU HB2 H 1 1.45 . . . . . . . 9 LEU HB2 . 20109 1 62 . 1 1 9 9 LEU HB3 H 1 1.47 . . . . . . . 9 LEU HB3 . 20109 1 63 . 1 1 9 9 LEU HD11 H 1 0.72 . . . . . . . 9 LEU MD1 . 20109 1 64 . 1 1 9 9 LEU HD12 H 1 0.72 . . . . . . . 9 LEU MD1 . 20109 1 65 . 1 1 9 9 LEU HD13 H 1 0.72 . . . . . . . 9 LEU MD1 . 20109 1 66 . 1 1 9 9 LEU HD21 H 1 0.79 . . . . . . . 9 LEU MD2 . 20109 1 67 . 1 1 9 9 LEU HD22 H 1 0.79 . . . . . . . 9 LEU MD2 . 20109 1 68 . 1 1 9 9 LEU HD23 H 1 0.79 . . . . . . . 9 LEU MD2 . 20109 1 69 . 1 1 10 10 LYS H H 1 7.99 . . 1 . . . . 10 LYS H . 20109 1 70 . 1 1 10 10 LYS HA H 1 4.07 . . 1 . . . . 10 LYS HA . 20109 1 71 . 1 1 10 10 LYS HB2 H 1 1.71 . . . . . . . 10 LYS HB2 . 20109 1 72 . 1 1 10 10 LYS HD2 H 1 1.61 . . . . . . . 10 LYS HD2 . 20109 1 73 . 1 1 10 10 LYS HE2 H 1 2.84 . . . . . . . 10 LYS HE2 . 20109 1 74 . 1 1 10 10 LYS HG2 H 1 1.26 . . . . . . . 10 LYS HG2 . 20109 1 75 . 1 1 10 10 LYS HZ1 H 1 7.40 . . 1 . . . . 10 LYS QZ . 20109 1 76 . 1 1 10 10 LYS HZ2 H 1 7.40 . . 1 . . . . 10 LYS QZ . 20109 1 77 . 1 1 10 10 LYS HZ3 H 1 7.40 . . 1 . . . . 10 LYS QZ . 20109 1 78 . 1 1 11 11 GLU H H 1 8.04 . . 1 . . . . 11 GLU H . 20109 1 79 . 1 1 11 11 GLU HA H 1 4.12 . . 1 . . . . 11 GLU HA . 20109 1 80 . 1 1 11 11 GLU HB2 H 1 1.73 . . . . . . . 11 GLU HB2 . 20109 1 81 . 1 1 11 11 GLU HB3 H 1 1.82 . . . . . . . 11 GLU HB3 . 20109 1 82 . 1 1 11 11 GLU HG2 H 1 2.17 . . . . . . . 11 GLU HG2 . 20109 1 83 . 1 1 12 12 TYR H H 1 8.05 . . 1 . . . . 12 TYR H . 20109 1 84 . 1 1 12 12 TYR HA H 1 4.42 . . 1 . . . . 12 TYR HA . 20109 1 85 . 1 1 12 12 TYR HB2 H 1 2.76 . . . . . . . 12 TYR HB2 . 20109 1 86 . 1 1 12 12 TYR HB3 H 1 2.92 . . . . . . . 12 TYR HB3 . 20109 1 87 . 1 1 12 12 TYR HD1 H 1 6.97 . . . . . . . 12 TYR HD1 . 20109 1 88 . 1 1 13 13 ASN H H 1 8.22 . . 1 . . . . 13 ASN H . 20109 1 89 . 1 1 13 13 ASN HA H 1 4.51 . . 1 . . . . 13 ASN HA . 20109 1 90 . 1 1 13 13 ASN HB2 H 1 2.55 . . . . . . . 13 ASN HB2 . 20109 1 91 . 1 1 13 13 ASN HB3 H 1 2.64 . . . . . . . 13 ASN HB3 . 20109 1 92 . 1 1 14 14 LEU H H 1 8.00 . . 1 . . . . 14 LEU H . 20109 1 93 . 1 1 14 14 LEU HA H 1 4.18 . . 1 . . . . 14 LEU HA . 20109 1 94 . 1 1 14 14 LEU HB2 H 1 1.45 . . . . . . . 14 LEU HB2 . 20109 1 95 . 1 1 14 14 LEU HB3 H 1 1.52 . . . . . . . 14 LEU HB3 . 20109 1 96 . 1 1 15 15 VAL H H 1 7.93 . . 1 . . . . 15 VAL H . 20109 1 97 . 1 1 15 15 VAL HA H 1 3.93 . . 1 . . . . 15 VAL HA . 20109 1 98 . 1 1 15 15 VAL HB H 1 1.92 . . 1 . . . . 15 VAL HB . 20109 1 99 . 1 1 15 15 VAL HG11 H 1 0.79 . . . . . . . 15 VAL MG1 . 20109 1 100 . 1 1 15 15 VAL HG12 H 1 0.79 . . . . . . . 15 VAL MG1 . 20109 1 101 . 1 1 15 15 VAL HG13 H 1 0.79 . . . . . . . 15 VAL MG1 . 20109 1 102 . 1 1 15 15 VAL HG21 H 1 0.82 . . . . . . . 15 VAL MG2 . 20109 1 103 . 1 1 15 15 VAL HG22 H 1 0.82 . . . . . . . 15 VAL MG2 . 20109 1 104 . 1 1 15 15 VAL HG23 H 1 0.82 . . . . . . . 15 VAL MG2 . 20109 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 20109 _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 200 _Conformer_stat_list.Conformer_submitted_total_num 1 _Conformer_stat_list.Conformer_selection_criteria 'back calculated data agree with experimental NOESY spectrum' _Conformer_stat_list.Representative_conformer 5 _Conformer_stat_list.Rep_conformer_selection_criteria 'minimized average structure' _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 20109 _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 'distance geometry' . . . 20109 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 20109 1 stop_ save_