data_20119 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20119 _Entry.Title ; Assembling NMR structures for the intracellular loops of the human thromboxane A2 receptor: Implication of the G protein-coupling pocket ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2010-01-25 _Entry.Accession_date 2010-01-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'A high-resolution 2D NMR technique was used to determine the 3D structures of the second intracellular loop (iLP2) of the thromboxane A2 receptor (TP) using synthetic peptides constrained into the loop structures.' _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 Jiaxin Wu . . . 20119 2 Mary Feng . . . 20119 3 Ke-He Ruan . . . 20119 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' . 20119 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Center for Experimental Therapeutics and PharmacoInformatics' . 20119 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'G protein' . 20119 'G protein-coupling receptor' . 20119 'Nuclear magnetic resonance' . 20119 'Thromboxane A2 receptor' . 20119 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20119 conformer_family_coord_set 1 20119 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 137 20119 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 2010-01-25 update BMRB 'coordinate file not annotated' 20119 1 . . 2010-03-02 2010-01-25 original author 'original release' 20119 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20119 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18073117 _Citation.Full_citation . _Citation.Title ; Assembling NMR structures for the intracellular loops of the human thromboxane A2 receptor: Implication of the G protein-coupling pocket ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Arch. Biochem. Biophys.' _Citation.Journal_name_full . _Citation.Journal_volume 470 _Citation.Journal_issue 1 _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 73 _Citation.Page_last 82 _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 Jiaxin Wu . . . 20119 1 2 Mary Feng . . . 20119 1 3 Ke-He Ruan . . . 20119 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20119 _Assembly.ID 1 _Assembly.Name 'thromboxane A2 receptor' _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 TPiLP2 1 $Second_intracellular_loop_of_the_thromboxane_A2_receptor A . yes native no no . . . 20119 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Second_intracellular_loop_of_the_thromboxane_A2_receptor _Entity.Sf_category entity _Entity.Sf_framecode Second_intracellular_loop_of_the_thromboxane_A2_receptor _Entity.Entry_ID 20119 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Second_intracellular_loop_of_the_thromboxane_A2_receptor _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 ; MERYLGITRPFSRPAVASQR RAM ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state '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 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 DBJ BAA03649 . "thromboxane A2 receptor [Homo sapiens]" . . . . . 91.30 343 100.00 100.00 6.45e-04 . . . . 20119 1 2 no DBJ BAA07274 . "thromboxane A2 receptor [Homo sapiens]" . . . . . 91.30 343 100.00 100.00 6.45e-04 . . . . 20119 1 3 no GB AAA58957 . "thromboxane A2 receptor [Homo sapiens]" . . . . . 91.30 369 100.00 100.00 7.40e-04 . . . . 20119 1 4 no GB AAA68608 . "thromboxane A2 receptor [Homo sapiens]" . . . . . 91.30 343 100.00 100.00 6.45e-04 . . . . 20119 1 5 no GB AAC24302 . "TA2R_HUMAN, BETA ISOFORM [Homo sapiens]" . . . . . 91.30 407 100.00 100.00 8.33e-04 . . . . 20119 1 6 no GB AAC24303 . "TA2R_HUMAN [Homo sapiens]" . . . . . 91.30 343 100.00 100.00 6.45e-04 . . . . 20119 1 7 no GB AAH28027 . "TBXA2R protein, partial [Homo sapiens]" . . . . . 91.30 156 100.00 100.00 1.16e-04 . . . . 20119 1 8 no PRF 1705296A . "thromboxane A2 receptor" . . . . . 91.30 343 100.00 100.00 6.45e-04 . . . . 20119 1 9 no REF NP_001051 . "thromboxane A2 receptor isoform alpha [Homo sapiens]" . . . . . 91.30 343 100.00 100.00 6.45e-04 . . . . 20119 1 10 no REF NP_963998 . "thromboxane A2 receptor isoform beta [Homo sapiens]" . . . . . 91.30 407 100.00 100.00 8.33e-04 . . . . 20119 1 11 no REF XP_002828489 . "PREDICTED: thromboxane A2 receptor [Pongo abelii]" . . . . . 91.30 343 100.00 100.00 6.58e-04 . . . . 20119 1 12 no REF XP_002923624 . "PREDICTED: thromboxane A2 receptor [Ailuropoda melanoleuca]" . . . . . 91.30 343 100.00 100.00 6.84e-04 . . . . 20119 1 13 no REF XP_003819304 . "PREDICTED: LOW QUALITY PROTEIN: thromboxane A2 receptor [Pan paniscus]" . . . . . 91.30 407 100.00 100.00 7.34e-04 . . . . 20119 1 14 no SP P21731 . "RecName: Full=Thromboxane A2 receptor; Short=TXA2-R; AltName: Full=Prostanoid TP receptor" . . . . . 91.30 343 100.00 100.00 6.45e-04 . . . . 20119 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 . MET . 20119 1 2 . GLU . 20119 1 3 . ARG . 20119 1 4 . TYR . 20119 1 5 . LEU . 20119 1 6 . GLY . 20119 1 7 . ILE . 20119 1 8 . THR . 20119 1 9 . ARG . 20119 1 10 . PRO . 20119 1 11 . PHE . 20119 1 12 . SER . 20119 1 13 . ARG . 20119 1 14 . PRO . 20119 1 15 . ALA . 20119 1 16 . VAL . 20119 1 17 . ALA . 20119 1 18 . SER . 20119 1 19 . GLN . 20119 1 20 . ARG . 20119 1 21 . ARG . 20119 1 22 . ALA . 20119 1 23 . MET . 20119 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 . MET 1 1 20119 1 . GLU 2 2 20119 1 . ARG 3 3 20119 1 . TYR 4 4 20119 1 . LEU 5 5 20119 1 . GLY 6 6 20119 1 . ILE 7 7 20119 1 . THR 8 8 20119 1 . ARG 9 9 20119 1 . PRO 10 10 20119 1 . PHE 11 11 20119 1 . SER 12 12 20119 1 . ARG 13 13 20119 1 . PRO 14 14 20119 1 . ALA 15 15 20119 1 . VAL 16 16 20119 1 . ALA 17 17 20119 1 . SER 18 18 20119 1 . GLN 19 19 20119 1 . ARG 20 20 20119 1 . ARG 21 21 20119 1 . ALA 22 22 20119 1 . MET 23 23 20119 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 20119 _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 $Second_intracellular_loop_of_the_thromboxane_A2_receptor . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 20119 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 20119 _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 $Second_intracellular_loop_of_the_thromboxane_A2_receptor . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20119 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20119 _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 'Second intracellular loop of the thromboxane A2 receptor' 'natural abundance' . . 1 $Second_intracellular_loop_of_the_thromboxane_A2_receptor . . 20 . . ug . . . . 20119 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20119 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 20119 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 20119 _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 6.0 . pH 20119 1 temperature 298 . K 20119 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 20119 _Software.ID 1 _Software.Name FELIX _Software.Version 2000 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 20119 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20119 1 'chemical shift calculation' 20119 1 'data analysis' 20119 1 'peak picking' 20119 1 processing 20119 1 refinement 20119 1 'structure solution' 20119 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 20119 _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 20119 _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 . . . 20119 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 20119 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20119 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20119 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20119 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 20119 _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 . . . . . . . . . 20119 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 20119 _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 TOCSY' . . . 20119 1 2 '2D DQF-COSY' . . . 20119 1 3 '2D 1H-1H NOESY' . . . 20119 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 . . 20119 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 2 2 GLU H H 1 8.67 0.03 . 1 . . . . 2 GLU H . 20119 1 2 . 1 1 2 2 GLU HA H 1 4.36 0.03 . 1 . . . . 2 GLU HA . 20119 1 3 . 1 1 2 2 GLU HB2 H 1 1.88 0.03 . 2 . . . . 2 GLU HB2 . 20119 1 4 . 1 1 2 2 GLU HB3 H 1 1.95 0.03 . 2 . . . . 2 GLU HB3 . 20119 1 5 . 1 1 2 2 GLU HG2 H 1 2.35 0.03 . 2 . . . . 2 GLU HG2 . 20119 1 6 . 1 1 3 3 ARG H H 1 8.14 0.03 . 1 . . . . 3 ARG H . 20119 1 7 . 1 1 3 3 ARG HA H 1 4.24 0.03 . 1 . . . . 3 ARG HA . 20119 1 8 . 1 1 3 3 ARG HB2 H 1 1.72 0.03 . 2 . . . . 3 ARG HB2 . 20119 1 9 . 1 1 3 3 ARG HB3 H 1 1.81 0.03 . 2 . . . . 3 ARG HB3 . 20119 1 10 . 1 1 3 3 ARG HD2 H 1 3.13 0.03 . 2 . . . . 3 ARG HD2 . 20119 1 11 . 1 1 3 3 ARG HE H 1 7.14 0.03 . 1 . . . . 3 ARG HE . 20119 1 12 . 1 1 3 3 ARG HG2 H 1 1.62 0.03 . 2 . . . . 3 ARG HG2 . 20119 1 13 . 1 1 3 3 ARG HH11 H 1 8.10 0.03 . 2 . . . . 3 ARG HH11 . 20119 1 14 . 1 1 4 4 TYR H H 1 8.12 0.03 . 1 . . . . 4 TYR H . 20119 1 15 . 1 1 4 4 TYR HA H 1 4.52 0.03 . 1 . . . . 4 TYR HA . 20119 1 16 . 1 1 4 4 TYR HB2 H 1 2.90 0.03 . 2 . . . . 4 TYR HB2 . 20119 1 17 . 1 1 4 4 TYR HB3 H 1 2.94 0.03 . 2 . . . . 4 TYR HB3 . 20119 1 18 . 1 1 4 4 TYR HD1 H 1 6.73 0.03 . 1 . . . . 4 TYR HD1 . 20119 1 19 . 1 1 4 4 TYR HD2 H 1 7.04 0.03 . 1 . . . . 4 TYR HD2 . 20119 1 20 . 1 1 5 5 LEU H H 1 8.03 0.03 . 1 . . . . 5 LEU H . 20119 1 21 . 1 1 5 5 LEU HA H 1 4.26 0.03 . 1 . . . . 5 LEU HA . 20119 1 22 . 1 1 5 5 LEU HB2 H 1 1.49 0.03 . 2 . . . . 5 LEU HB2 . 20119 1 23 . 1 1 5 5 LEU HB3 H 1 1.51 0.03 . 2 . . . . 5 LEU HB3 . 20119 1 24 . 1 1 5 5 LEU HD11 H 1 0.76 0.03 . 2 . . . . 5 LEU MD1 . 20119 1 25 . 1 1 5 5 LEU HD12 H 1 0.76 0.03 . 2 . . . . 5 LEU MD1 . 20119 1 26 . 1 1 5 5 LEU HD13 H 1 0.76 0.03 . 2 . . . . 5 LEU MD1 . 20119 1 27 . 1 1 5 5 LEU HD21 H 1 0.82 0.03 . 2 . . . . 5 LEU MD2 . 20119 1 28 . 1 1 5 5 LEU HD22 H 1 0.82 0.03 . 2 . . . . 5 LEU MD2 . 20119 1 29 . 1 1 5 5 LEU HD23 H 1 0.82 0.03 . 2 . . . . 5 LEU MD2 . 20119 1 30 . 1 1 6 6 GLY H H 1 7.62 0.03 . 1 . . . . 6 GLY H . 20119 1 31 . 1 1 6 6 GLY HA2 H 1 3.81 0.03 . 2 . . . . 6 GLY HA2 . 20119 1 32 . 1 1 7 7 ILE H H 1 7.75 0.03 . 1 . . . . 7 ILE H . 20119 1 33 . 1 1 7 7 ILE HA H 1 4.19 0.03 . 1 . . . . 7 ILE HA . 20119 1 34 . 1 1 7 7 ILE HB H 1 1.83 0.03 . 1 . . . . 7 ILE HB . 20119 1 35 . 1 1 7 7 ILE HG12 H 1 1.09 0.03 . 2 . . . . 7 ILE HG12 . 20119 1 36 . 1 1 7 7 ILE HG13 H 1 1.39 0.03 . 2 . . . . 7 ILE HG13 . 20119 1 37 . 1 1 7 7 ILE HG21 H 1 0.85 0.03 . 1 . . . . 7 ILE MG . 20119 1 38 . 1 1 7 7 ILE HG22 H 1 0.85 0.03 . 1 . . . . 7 ILE MG . 20119 1 39 . 1 1 7 7 ILE HG23 H 1 0.85 0.03 . 1 . . . . 7 ILE MG . 20119 1 40 . 1 1 8 8 THR H H 1 8.05 0.03 . 1 . . . . 8 THR H . 20119 1 41 . 1 1 8 8 THR HA H 1 4.28 0.03 . 1 . . . . 8 THR HA . 20119 1 42 . 1 1 8 8 THR HB H 1 4.11 0.03 . 1 . . . . 8 THR HB . 20119 1 43 . 1 1 8 8 THR HG21 H 1 1.11 0.03 . 1 . . . . 8 THR HG1 . 20119 1 44 . 1 1 8 8 THR HG22 H 1 1.11 0.03 . 1 . . . . 8 THR HG1 . 20119 1 45 . 1 1 8 8 THR HG23 H 1 1.11 0.03 . 1 . . . . 8 THR HG1 . 20119 1 46 . 1 1 9 9 ARG H H 1 8.37 0.03 . 1 . . . . 9 ARG H . 20119 1 47 . 1 1 9 9 ARG HA H 1 4.23 0.03 . 1 . . . . 9 ARG HA . 20119 1 48 . 1 1 9 9 ARG HB2 H 1 1.51 0.03 . 2 . . . . 9 ARG HB2 . 20119 1 49 . 1 1 9 9 ARG HB3 H 1 1.66 0.03 . 2 . . . . 9 ARG HB3 . 20119 1 50 . 1 1 9 9 ARG HD2 H 1 3.10 0.03 . 2 . . . . 9 ARG HD2 . 20119 1 51 . 1 1 9 9 ARG HE H 1 7.09 0.03 . 1 . . . . 9 ARG HE . 20119 1 52 . 1 1 9 9 ARG HG2 H 1 1.44 0.03 . 2 . . . . 9 ARG HG2 . 20119 1 53 . 1 1 9 9 ARG HH11 H 1 8.30 0.03 . 2 . . . . 9 ARG HH11 . 20119 1 54 . 1 1 10 10 PRO HA H 1 4.35 0.03 . 1 . . . . 10 PRO HA . 20119 1 55 . 1 1 10 10 PRO HB2 H 1 1.82 0.03 . 2 . . . . 10 PRO HB2 . 20119 1 56 . 1 1 10 10 PRO HB3 H 1 1.98 0.03 . 2 . . . . 10 PRO HB3 . 20119 1 57 . 1 1 10 10 PRO HD2 H 1 3.58 0.03 . 2 . . . . 10 PRO HD2 . 20119 1 58 . 1 1 10 10 PRO HD3 H 1 3.73 0.03 . 2 . . . . 10 PRO HD3 . 20119 1 59 . 1 1 10 10 PRO HG2 H 1 2.23 0.03 . 2 . . . . 10 PRO HG2 . 20119 1 60 . 1 1 11 11 PHE H H 1 7.93 0.03 . 1 . . . . 11 PHE H . 20119 1 61 . 1 1 11 11 PHE HA H 1 4.49 0.03 . 1 . . . . 11 PHE HA . 20119 1 62 . 1 1 11 11 PHE HB2 H 1 3.02 0.03 . 2 . . . . 11 PHE HB2 . 20119 1 63 . 1 1 11 11 PHE HB3 H 1 3.11 0.03 . 2 . . . . 11 PHE HB3 . 20119 1 64 . 1 1 11 11 PHE HE1 H 1 7.28 0.03 . 3 . . . . 11 PHE HE1 . 20119 1 65 . 1 1 11 11 PHE HE2 H 1 7.24 0.03 . 3 . . . . 11 PHE HE2 . 20119 1 66 . 1 1 11 11 PHE HZ H 1 7.19 0.03 . 1 . . . . 11 PHE HZ . 20119 1 67 . 1 1 12 12 SER H H 1 7.96 0.03 . 1 . . . . 12 SER H . 20119 1 68 . 1 1 12 12 SER HA H 1 4.28 0.03 . 1 . . . . 12 SER HA . 20119 1 69 . 1 1 12 12 SER HB2 H 1 3.81 0.03 . 2 . . . . 12 SER HB2 . 20119 1 70 . 1 1 12 12 SER HB3 H 1 3.89 0.03 . 2 . . . . 12 SER HB3 . 20119 1 71 . 1 1 13 13 ARG H H 1 8.36 0.03 . 1 . . . . 13 ARG H . 20119 1 72 . 1 1 13 13 ARG HA H 1 4.23 0.03 . 1 . . . . 13 ARG HA . 20119 1 73 . 1 1 13 13 ARG HB2 H 1 1.64 0.03 . 2 . . . . 13 ARG HB2 . 20119 1 74 . 1 1 13 13 ARG HB3 H 1 1.51 0.03 . 2 . . . . 13 ARG HB3 . 20119 1 75 . 1 1 13 13 ARG HD2 H 1 3.08 0.03 . 2 . . . . 13 ARG HD2 . 20119 1 76 . 1 1 13 13 ARG HE H 1 8.29 0.03 . 1 . . . . 13 ARG HE . 20119 1 77 . 1 1 13 13 ARG HG2 H 1 1.44 0.03 . 2 . . . . 13 ARG HG2 . 20119 1 78 . 1 1 13 13 ARG HH11 H 1 7.10 0.03 . 2 . . . . 13 ARG HH11 . 20119 1 79 . 1 1 14 14 PRO HA H 1 4.24 0.03 . 1 . . . . 14 PRO HA . 20119 1 80 . 1 1 14 14 PRO HB2 H 1 1.87 0.03 . 2 . . . . 14 PRO HB2 . 20119 1 81 . 1 1 14 14 PRO HB3 H 1 2.07 0.03 . 2 . . . . 14 PRO HB3 . 20119 1 82 . 1 1 14 14 PRO HD2 H 1 3.65 0.03 . 2 . . . . 14 PRO HD2 . 20119 1 83 . 1 1 14 14 PRO HD3 H 1 3.48 0.03 . 2 . . . . 14 PRO HD3 . 20119 1 84 . 1 1 14 14 PRO HG2 H 1 1.69 0.03 . 2 . . . . 14 PRO HG2 . 20119 1 85 . 1 1 15 15 ALA H H 1 8.23 0.03 . 1 . . . . 15 ALA H . 20119 1 86 . 1 1 15 15 ALA HA H 1 4.15 0.03 . 1 . . . . 15 ALA HA . 20119 1 87 . 1 1 15 15 ALA HB1 H 1 1.36 0.03 . 1 . . . . 15 ALA MB . 20119 1 88 . 1 1 15 15 ALA HB2 H 1 1.36 0.03 . 1 . . . . 15 ALA MB . 20119 1 89 . 1 1 15 15 ALA HB3 H 1 1.36 0.03 . 1 . . . . 15 ALA MB . 20119 1 90 . 1 1 16 16 VAL H H 1 7.90 0.03 . 1 . . . . 16 VAL H . 20119 1 91 . 1 1 16 16 VAL HA H 1 3.99 0.03 . 1 . . . . 16 VAL HA . 20119 1 92 . 1 1 16 16 VAL HB H 1 2.02 0.03 . 1 . . . . 16 VAL HB . 20119 1 93 . 1 1 16 16 VAL HG11 H 1 0.89 0.03 . 2 . . . . 16 VAL MG1 . 20119 1 94 . 1 1 16 16 VAL HG12 H 1 0.89 0.03 . 2 . . . . 16 VAL MG1 . 20119 1 95 . 1 1 16 16 VAL HG13 H 1 0.89 0.03 . 2 . . . . 16 VAL MG1 . 20119 1 96 . 1 1 17 17 ALA H H 1 8.03 0.03 . 1 . . . . 17 ALA H . 20119 1 97 . 1 1 17 17 ALA HA H 1 4.26 0.03 . 1 . . . . 17 ALA HA . 20119 1 98 . 1 1 17 17 ALA HB1 H 1 1.49 0.03 . 1 . . . . 17 ALA MB . 20119 1 99 . 1 1 17 17 ALA HB2 H 1 1.49 0.03 . 1 . . . . 17 ALA MB . 20119 1 100 . 1 1 17 17 ALA HB3 H 1 1.49 0.03 . 1 . . . . 17 ALA MB . 20119 1 101 . 1 1 18 18 SER H H 1 8.03 0.03 . 1 . . . . 18 SER H . 20119 1 102 . 1 1 18 18 SER HA H 1 4.32 0.03 . 1 . . . . 18 SER HA . 20119 1 103 . 1 1 18 18 SER HB2 H 1 3.79 0.03 . 2 . . . . 18 SER HB2 . 20119 1 104 . 1 1 18 18 SER HB3 H 1 3.85 0.03 . 2 . . . . 18 SER HB3 . 20119 1 105 . 1 1 19 19 GLN H H 1 8.16 0.03 . 1 . . . . 19 GLN H . 20119 1 106 . 1 1 19 19 GLN HA H 1 4.26 0.03 . 1 . . . . 19 GLN HA . 20119 1 107 . 1 1 19 19 GLN HB2 H 1 1.95 0.03 . 2 . . . . 19 GLN HB2 . 20119 1 108 . 1 1 19 19 GLN HB3 H 1 2.08 0.03 . 2 . . . . 19 GLN HB3 . 20119 1 109 . 1 1 19 19 GLN HE21 H 1 8.09 0.03 . 2 . . . . 19 GLN HE21 . 20119 1 110 . 1 1 19 19 GLN HE22 H 1 8.03 0.03 . 2 . . . . 19 GLN HE22 . 20119 1 111 . 1 1 19 19 GLN HG2 H 1 2.31 0.03 . 2 . . . . 19 GLN HG2 . 20119 1 112 . 1 1 20 20 ARG H H 1 8.15 0.03 . 1 . . . . 20 ARG H . 20119 1 113 . 1 1 20 20 ARG HA H 1 4.54 0.03 . 1 . . . . 20 ARG HA . 20119 1 114 . 1 1 20 20 ARG HB2 H 1 1.71 0.03 . 2 . . . . 20 ARG HB2 . 20119 1 115 . 1 1 20 20 ARG HB3 H 1 1.81 0.03 . 2 . . . . 20 ARG HB3 . 20119 1 116 . 1 1 20 20 ARG HD2 H 1 3.10 0.03 . 2 . . . . 20 ARG HD2 . 20119 1 117 . 1 1 20 20 ARG HE H 1 7.12 0.03 . 1 . . . . 20 ARG HE . 20119 1 118 . 1 1 20 20 ARG HG2 H 1 1.57 0.03 . 2 . . . . 20 ARG HG2 . 20119 1 119 . 1 1 20 20 ARG HH11 H 1 8.09 0.03 . 2 . . . . 20 ARG HH11 . 20119 1 120 . 1 1 21 21 ARG H H 1 8.14 0.03 . 1 . . . . 21 ARG H . 20119 1 121 . 1 1 21 21 ARG HA H 1 4.52 0.03 . 1 . . . . 21 ARG HA . 20119 1 122 . 1 1 21 21 ARG HB2 H 1 1.72 0.03 . 2 . . . . 21 ARG HB2 . 20119 1 123 . 1 1 21 21 ARG HB3 H 1 1.81 0.03 . 2 . . . . 21 ARG HB3 . 20119 1 124 . 1 1 21 21 ARG HD2 H 1 3.14 0.03 . 2 . . . . 21 ARG HD2 . 20119 1 125 . 1 1 21 21 ARG HE H 1 7.15 0.03 . 1 . . . . 21 ARG HE . 20119 1 126 . 1 1 21 21 ARG HG2 H 1 1.61 0.03 . 2 . . . . 21 ARG HG2 . 20119 1 127 . 1 1 21 21 ARG HH11 H 1 8.09 0.03 . 2 . . . . 21 ARG HH11 . 20119 1 128 . 1 1 22 22 ALA H H 1 8.01 0.03 . 1 . . . . 22 ALA H . 20119 1 129 . 1 1 22 22 ALA HA H 1 4.20 0.03 . 1 . . . . 22 ALA HA . 20119 1 130 . 1 1 22 22 ALA HB1 H 1 1.35 0.03 . 1 . . . . 22 ALA MB . 20119 1 131 . 1 1 22 22 ALA HB2 H 1 1.35 0.03 . 1 . . . . 22 ALA MB . 20119 1 132 . 1 1 22 22 ALA HB3 H 1 1.35 0.03 . 1 . . . . 22 ALA MB . 20119 1 133 . 1 1 23 23 MET H H 1 8.06 0.03 . 1 . . . . 23 MET H . 20119 1 134 . 1 1 23 23 MET HA H 1 4.26 0.03 . 1 . . . . 23 MET HA . 20119 1 135 . 1 1 23 23 MET HB2 H 1 1.96 0.03 . 2 . . . . 23 MET HB2 . 20119 1 136 . 1 1 23 23 MET HB3 H 1 2.07 0.03 . 2 . . . . 23 MET HB3 . 20119 1 137 . 1 1 23 23 MET HG2 H 1 2.29 0.03 . 2 . . . . 23 MET HG2 . 20119 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 20119 _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 50 _Conformer_stat_list.Conformer_submitted_total_num 1 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 7 _Conformer_stat_list.Rep_conformer_selection_criteria 'closest to the average' _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 20119 _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 'molecular dynamics' . . . 20119 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 . 20119 1 stop_ save_