data_20027 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20027 _Entry.Title ; Brome Mosaic Virus protein 1a Helix A bound to SDS micelle ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2008-06-27 _Entry.Accession_date 2008-06-27 _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 'Amphipathic helix bound to SDS micelle' _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 Ling Liu . . . 20027 2 William Westler . M. . 20027 3 Xiaofeng Wang . . . 20027 4 Arturo Diaz . . . 20027 5 Paul Ahlquist . . . 20027 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 . 'not applicable' 'not applicable' . 20027 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'amphipathic helix' . 20027 'SDS micelle' . 20027 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20027 conformer_family_coord_set 1 20027 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 57 20027 '15N chemical shifts' 17 20027 '1H chemical shifts' 112 20027 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 3 . . 2010-06-17 2008-06-27 update BMRB 'Complete natural source information' 20027 2 . . 2010-06-03 2008-06-27 update BMRB 'edit entity/assembly name' 20027 1 . . 2009-04-03 2008-06-27 original author 'original release' 20027 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20027 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19325881 _Citation.Full_citation . _Citation.Title 'An amphipathic alpha-helix controls multiple roles of brome mosaic virus protein 1a in RNA replication complex assembly and function' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS Pathog.' _Citation.Journal_name_full . _Citation.Journal_volume 5 _Citation.Journal_issue 3 _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 e1000351 _Citation.Page_last e1000351 _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 Ling Liu . . . 20027 1 2 William Westler . M. . 20027 1 3 Johan 'den Boon' . A. . 20027 1 4 Xiaofeng Wang . . . 20027 1 5 Arturo Diaz . . . 20027 1 6 H. Steinberg . A. . 20027 1 7 Paul Ahlquist . . . 20027 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20027 _Assembly.ID 1 _Assembly.Name 'brome mosaic virus protein 1a' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 1a 1 $entity A . yes native no no . . . 20027 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 20027 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 1a _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code VAFALTLNLYQKYEKLTA _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 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2088.469 _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 BAJ41520 . "1a protein [Brome mosaic virus]" . . . . . 94.44 961 100.00 100.00 2.79e-01 . . . . 20027 1 2 no EMBL CAA26228 . "unnamed protein product [Brome mosaic virus]" . . . . . 100.00 961 100.00 100.00 7.65e-02 . . . . 20027 1 3 no EMBL CAA41361 . "1a protein [Brome mosaic virus]" . . . . . 100.00 961 100.00 100.00 7.65e-02 . . . . 20027 1 4 no GB ABF83485 . "1a [Brome mosaic virus]" . . . . . 100.00 961 100.00 100.00 7.65e-02 . . . . 20027 1 5 no GB ADW09019 . "replication protein 1a [Brome mosaic virus]" . . . . . 100.00 961 100.00 100.00 7.65e-02 . . . . 20027 1 6 no GB AJY78069 . "replication protein 1a, partial [Brome mosaic virus]" . . . . . 100.00 274 100.00 100.00 6.05e-02 . . . . 20027 1 7 no GB AKA44627 . "replication protein 1a, partial [Brome mosaic virus]" . . . . . 100.00 274 100.00 100.00 6.05e-02 . . . . 20027 1 8 no REF NP_041196 . "replicase [Brome mosaic virus]" . . . . . 100.00 961 100.00 100.00 7.65e-02 . . . . 20027 1 9 no SP P03588 . "RecName: Full=Replication protein 1a; Includes: RecName: Full=ATP-dependent helicase; Includes: RecName: Full=Methyltransferase" . . . . . 100.00 961 100.00 100.00 7.65e-02 . . . . 20027 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 . VAL . 20027 1 2 . ALA . 20027 1 3 . PHE . 20027 1 4 . ALA . 20027 1 5 . LEU . 20027 1 6 . THR . 20027 1 7 . LEU . 20027 1 8 . ASN . 20027 1 9 . LEU . 20027 1 10 . TYR . 20027 1 11 . GLN . 20027 1 12 . LYS . 20027 1 13 . TYR . 20027 1 14 . GLU . 20027 1 15 . LYS . 20027 1 16 . LEU . 20027 1 17 . THR . 20027 1 18 . ALA . 20027 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 . VAL 1 1 20027 1 . ALA 2 2 20027 1 . PHE 3 3 20027 1 . ALA 4 4 20027 1 . LEU 5 5 20027 1 . THR 6 6 20027 1 . LEU 7 7 20027 1 . ASN 8 8 20027 1 . LEU 9 9 20027 1 . TYR 10 10 20027 1 . GLN 11 11 20027 1 . LYS 12 12 20027 1 . TYR 13 13 20027 1 . GLU 14 14 20027 1 . LYS 15 15 20027 1 . LEU 16 16 20027 1 . THR 17 17 20027 1 . ALA 18 18 20027 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 20027 _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 . 12302 . . 'Brome mosaic' . . . Virus . Brome mosaic . . . . . . . . . . . . . . . . . . . . . 20027 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 20027 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20027 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20027 _Sample.ID 1 _Sample.Type micelle _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 peptide '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 0.8 . . mM . . . . 20027 1 2 SDS-d25 'natural abundance' . . . . . . 100 . . mM . . . . 20027 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 20027 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 20027 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 20027 _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 7 . pH 20027 1 temperature 298 . K 20027 1 stop_ save_ ############################ # Computer software used # ############################ save_PISTACHIO _Software.Sf_category software _Software.Sf_framecode PISTACHIO _Software.Entry_ID 20027 _Software.ID 1 _Software.Name PISTACHIO _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Eghbalnia, Bahrami, Wang, Assadi and Markley' . . 20027 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20027 1 stop_ save_ save_PECAN _Software.Sf_category software _Software.Sf_framecode PECAN _Software.Entry_ID 20027 _Software.ID 2 _Software.Name PECAN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Eghbalnia . . 20027 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Secondary structure' 20027 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 20027 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 20027 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20027 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 20027 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 20027 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20027 4 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 20027 _Software.ID 5 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 20027 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 20027 5 stop_ save_ save_ATNOS_CANDID _Software.Sf_category software _Software.Sf_framecode ATNOS_CANDID _Software.Entry_ID 20027 _Software.ID 6 _Software.Name ATHNOS-CANDID _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Herrmann . . 20027 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20027 6 'peak picking' 20027 6 'structure solution' 20027 6 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 20027 _Software.ID 7 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 20027 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 20027 7 validation 20027 7 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 20027 _Software.ID 8 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 20027 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 20027 8 stop_ save_ save_HIFI _Software.Sf_category software _Software.Sf_framecode HIFI _Software.Entry_ID 20027 _Software.ID 9 _Software.Name HIFI _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Eghbalnia et al' . . 20027 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 20027 9 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 20027 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '5mm Triple resonance cryogenic probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model DirectDrive _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 20027 _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 DirectDrive . 600 '5mm Triple resonance cryogenic probe' . . 20027 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 20027 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20027 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20027 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20027 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20027 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20027 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20027 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20027 1 8 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20027 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20027 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20027 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20027 1 12 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20027 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 20027 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 20027 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 20027 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 20027 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 20027 _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-15N HSQC' . . . 20027 1 2 '2D 1H-13C HSQC' . . . 20027 1 3 '3D CBCA(CO)NH' . . . 20027 1 4 '3D C(CO)NH' . . . 20027 1 5 '3D HNCO' . . . 20027 1 6 '3D HNCACB' . . . 20027 1 7 '3D HBHA(CO)NH' . . . 20027 1 8 '3D H(CCO)NH' . . . 20027 1 9 '3D HCCH-TOCSY' . . . 20027 1 10 '3D 1H-13C NOESY' . . . 20027 1 11 '3D 1H-15N NOESY' . . . 20027 1 12 '3D HN(CO)CA' . . . 20027 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 $PISTACHIO . . 20027 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 VAL HA H 1 3.720 0.000 . 1 . . . . 1 VAL HA . 20027 1 2 . 1 1 1 1 VAL HB H 1 2.022 0.000 . 1 . . . . 1 VAL HB . 20027 1 3 . 1 1 1 1 VAL HG11 H 1 0.827 0.000 . . . . . . 1 VAL QG1 . 20027 1 4 . 1 1 1 1 VAL HG12 H 1 0.827 0.000 . . . . . . 1 VAL QG1 . 20027 1 5 . 1 1 1 1 VAL HG13 H 1 0.827 0.000 . . . . . . 1 VAL QG1 . 20027 1 6 . 1 1 1 1 VAL HG21 H 1 0.836 0.000 . . . . . . 1 VAL QG2 . 20027 1 7 . 1 1 1 1 VAL HG22 H 1 0.836 0.000 . . . . . . 1 VAL QG2 . 20027 1 8 . 1 1 1 1 VAL HG23 H 1 0.836 0.000 . . . . . . 1 VAL QG2 . 20027 1 9 . 1 1 1 1 VAL CA C 13 61.135 0.039 . 1 . . . . 1 VAL CA . 20027 1 10 . 1 1 1 1 VAL CB C 13 32.614 0.031 . 1 . . . . 1 VAL CB . 20027 1 11 . 1 1 1 1 VAL CG1 C 13 19.913 0.011 . 2 . . . . 1 VAL CG1 . 20027 1 12 . 1 1 1 1 VAL CG2 C 13 20.832 0.005 . 2 . . . . 1 VAL CG2 . 20027 1 13 . 1 1 2 2 ALA H H 1 8.272 0.003 . 1 . . . . 2 ALA HN . 20027 1 14 . 1 1 2 2 ALA HA H 1 4.302 0.000 . 1 . . . . 2 ALA HA . 20027 1 15 . 1 1 2 2 ALA HB1 H 1 1.240 0.000 . . . . . . 2 ALA QB . 20027 1 16 . 1 1 2 2 ALA HB2 H 1 1.240 0.000 . . . . . . 2 ALA QB . 20027 1 17 . 1 1 2 2 ALA HB3 H 1 1.240 0.000 . . . . . . 2 ALA QB . 20027 1 18 . 1 1 2 2 ALA CA C 13 52.506 0.040 . 1 . . . . 2 ALA CA . 20027 1 19 . 1 1 2 2 ALA CB C 13 19.365 0.049 . 1 . . . . 2 ALA CB . 20027 1 20 . 1 1 2 2 ALA N N 15 127.170 0.000 . 1 . . . . 2 ALA N . 20027 1 21 . 1 1 3 3 PHE H H 1 7.762 0.003 . 1 . . . . 3 PHE HN . 20027 1 22 . 1 1 3 3 PHE HA H 1 4.511 0.000 . 1 . . . . 3 PHE HA . 20027 1 23 . 1 1 3 3 PHE HB2 H 1 2.979 0.003 . 2 . . . . 3 PHE HB2 . 20027 1 24 . 1 1 3 3 PHE HB3 H 1 3.059 0.001 . 2 . . . . 3 PHE HB3 . 20027 1 25 . 1 1 3 3 PHE CA C 13 58.032 0.020 . 1 . . . . 3 PHE CA . 20027 1 26 . 1 1 3 3 PHE CB C 13 39.585 0.038 . 1 . . . . 3 PHE CB . 20027 1 27 . 1 1 3 3 PHE N N 15 118.373 0.000 . 1 . . . . 3 PHE N . 20027 1 28 . 1 1 4 4 ALA H H 1 8.056 0.003 . 1 . . . . 4 ALA HN . 20027 1 29 . 1 1 4 4 ALA HA H 1 4.157 0.000 . 1 . . . . 4 ALA HA . 20027 1 30 . 1 1 4 4 ALA HB1 H 1 1.290 0.000 . . . . . . 4 ALA QB . 20027 1 31 . 1 1 4 4 ALA HB2 H 1 1.290 0.000 . . . . . . 4 ALA QB . 20027 1 32 . 1 1 4 4 ALA HB3 H 1 1.290 0.000 . . . . . . 4 ALA QB . 20027 1 33 . 1 1 4 4 ALA CA C 13 53.389 0.037 . 1 . . . . 4 ALA CA . 20027 1 34 . 1 1 4 4 ALA CB C 13 19.176 0.035 . 1 . . . . 4 ALA CB . 20027 1 35 . 1 1 4 4 ALA N N 15 124.145 0.000 . 1 . . . . 4 ALA N . 20027 1 36 . 1 1 5 5 LEU H H 1 7.788 0.003 . 1 . . . . 5 LEU HN . 20027 1 37 . 1 1 5 5 LEU HA H 1 4.247 0.000 . 1 . . . . 5 LEU HA . 20027 1 38 . 1 1 5 5 LEU HB2 H 1 1.551 0.000 . 2 . . . . 5 LEU HB2 . 20027 1 39 . 1 1 5 5 LEU HB3 H 1 1.673 0.000 . 2 . . . . 5 LEU HB3 . 20027 1 40 . 1 1 5 5 LEU HD11 H 1 0.832 0.000 . . . . . . 5 LEU QD1 . 20027 1 41 . 1 1 5 5 LEU HD12 H 1 0.832 0.000 . . . . . . 5 LEU QD1 . 20027 1 42 . 1 1 5 5 LEU HD13 H 1 0.832 0.000 . . . . . . 5 LEU QD1 . 20027 1 43 . 1 1 5 5 LEU HD21 H 1 0.823 0.000 . . . . . . 5 LEU QD2 . 20027 1 44 . 1 1 5 5 LEU HD22 H 1 0.823 0.000 . . . . . . 5 LEU QD2 . 20027 1 45 . 1 1 5 5 LEU HD23 H 1 0.823 0.000 . . . . . . 5 LEU QD2 . 20027 1 46 . 1 1 5 5 LEU CA C 13 56.255 0.047 . 1 . . . . 5 LEU CA . 20027 1 47 . 1 1 5 5 LEU CB C 13 42.243 0.066 . 1 . . . . 5 LEU CB . 20027 1 48 . 1 1 5 5 LEU CD1 C 13 24.262 0.044 . 2 . . . . 5 LEU CD1 . 20027 1 49 . 1 1 5 5 LEU CD2 C 13 25.180 0.027 . 2 . . . . 5 LEU CD2 . 20027 1 50 . 1 1 5 5 LEU CG C 13 27.372 0.000 . 1 . . . . 5 LEU CG . 20027 1 51 . 1 1 5 5 LEU N N 15 119.240 0.000 . 1 . . . . 5 LEU N . 20027 1 52 . 1 1 6 6 THR H H 1 7.925 0.004 . 1 . . . . 6 THR HN . 20027 1 53 . 1 1 6 6 THR HA H 1 4.026 0.000 . 1 . . . . 6 THR HA . 20027 1 54 . 1 1 6 6 THR HB H 1 4.147 0.000 . 1 . . . . 6 THR HB . 20027 1 55 . 1 1 6 6 THR HG21 H 1 1.132 0.000 . . . . . . 6 THR QG2 . 20027 1 56 . 1 1 6 6 THR HG22 H 1 1.132 0.000 . . . . . . 6 THR QG2 . 20027 1 57 . 1 1 6 6 THR HG23 H 1 1.132 0.000 . . . . . . 6 THR QG2 . 20027 1 58 . 1 1 6 6 THR CA C 13 63.692 0.053 . 1 . . . . 6 THR CA . 20027 1 59 . 1 1 6 6 THR CB C 13 69.166 0.080 . 1 . . . . 6 THR CB . 20027 1 60 . 1 1 6 6 THR CG2 C 13 22.071 0.008 . 1 . . . . 6 THR CG2 . 20027 1 61 . 1 1 6 6 THR N N 15 112.787 0.000 . 1 . . . . 6 THR N . 20027 1 62 . 1 1 7 7 LEU H H 1 7.829 0.004 . 1 . . . . 7 LEU HN . 20027 1 63 . 1 1 7 7 LEU HA H 1 4.055 0.000 . 1 . . . . 7 LEU HA . 20027 1 64 . 1 1 7 7 LEU HB2 H 1 1.573 0.000 . 2 . . . . 7 LEU HB2 . 20027 1 65 . 1 1 7 7 LEU HB3 H 1 1.755 0.000 . 2 . . . . 7 LEU HB3 . 20027 1 66 . 1 1 7 7 LEU CA C 13 56.815 0.052 . 1 . . . . 7 LEU CA . 20027 1 67 . 1 1 7 7 LEU CB C 13 41.533 0.041 . 1 . . . . 7 LEU CB . 20027 1 68 . 1 1 7 7 LEU CD1 C 13 23.696 0.000 . 2 . . . . 7 LEU CD1 . 20027 1 69 . 1 1 7 7 LEU CD2 C 13 25.129 0.000 . 2 . . . . 7 LEU CD2 . 20027 1 70 . 1 1 7 7 LEU CG C 13 27.302 0.000 . 1 . . . . 7 LEU CG . 20027 1 71 . 1 1 7 7 LEU N N 15 121.023 0.000 . 1 . . . . 7 LEU N . 20027 1 72 . 1 1 8 8 ASN H H 1 8.145 0.006 . 1 . . . . 8 ASN HN . 20027 1 73 . 1 1 8 8 ASN HA H 1 4.473 0.002 . 1 . . . . 8 ASN HA . 20027 1 74 . 1 1 8 8 ASN HB2 H 1 2.759 0.000 . 2 . . . . 8 ASN HB2 . 20027 1 75 . 1 1 8 8 ASN HB3 H 1 2.844 0.000 . 2 . . . . 8 ASN HB3 . 20027 1 76 . 1 1 8 8 ASN CA C 13 55.402 0.024 . 1 . . . . 8 ASN CA . 20027 1 77 . 1 1 8 8 ASN CB C 13 38.217 0.030 . 1 . . . . 8 ASN CB . 20027 1 78 . 1 1 8 8 ASN N N 15 118.272 0.000 . 1 . . . . 8 ASN N . 20027 1 79 . 1 1 9 9 LEU H H 1 8.261 0.005 . 1 . . . . 9 LEU HN . 20027 1 80 . 1 1 9 9 LEU HA H 1 3.926 0.000 . 1 . . . . 9 LEU HA . 20027 1 81 . 1 1 9 9 LEU HB2 H 1 1.434 0.000 . 2 . . . . 9 LEU HB2 . 20027 1 82 . 1 1 9 9 LEU HB3 H 1 1.841 0.000 . 2 . . . . 9 LEU HB3 . 20027 1 83 . 1 1 9 9 LEU HD11 H 1 0.793 0.000 . . . . . . 9 LEU QD1 . 20027 1 84 . 1 1 9 9 LEU HD12 H 1 0.793 0.000 . . . . . . 9 LEU QD1 . 20027 1 85 . 1 1 9 9 LEU HD13 H 1 0.793 0.000 . . . . . . 9 LEU QD1 . 20027 1 86 . 1 1 9 9 LEU HD21 H 1 0.865 0.000 . . . . . . 9 LEU QD2 . 20027 1 87 . 1 1 9 9 LEU HD22 H 1 0.865 0.000 . . . . . . 9 LEU QD2 . 20027 1 88 . 1 1 9 9 LEU HD23 H 1 0.865 0.000 . . . . . . 9 LEU QD2 . 20027 1 89 . 1 1 9 9 LEU CA C 13 58.348 0.106 . 1 . . . . 9 LEU CA . 20027 1 90 . 1 1 9 9 LEU CB C 13 41.685 0.016 . 1 . . . . 9 LEU CB . 20027 1 91 . 1 1 9 9 LEU CD1 C 13 23.482 0.015 . 2 . . . . 9 LEU CD1 . 20027 1 92 . 1 1 9 9 LEU CD2 C 13 25.502 0.016 . 2 . . . . 9 LEU CD2 . 20027 1 93 . 1 1 9 9 LEU N N 15 119.167 0.000 . 1 . . . . 9 LEU N . 20027 1 94 . 1 1 10 10 TYR H H 1 8.287 0.010 . 1 . . . . 10 TYR HN . 20027 1 95 . 1 1 10 10 TYR HA H 1 4.149 0.000 . 1 . . . . 10 TYR HA . 20027 1 96 . 1 1 10 10 TYR HB2 H 1 2.768 0.000 . 2 . . . . 10 TYR HB2 . 20027 1 97 . 1 1 10 10 TYR HB3 H 1 2.842 0.000 . 2 . . . . 10 TYR HB3 . 20027 1 98 . 1 1 10 10 TYR CA C 13 61.659 0.040 . 1 . . . . 10 TYR CA . 20027 1 99 . 1 1 10 10 TYR CB C 13 38.251 0.027 . 1 . . . . 10 TYR CB . 20027 1 100 . 1 1 10 10 TYR N N 15 119.358 0.000 . 1 . . . . 10 TYR N . 20027 1 101 . 1 1 11 11 GLN H H 1 8.091 0.002 . 1 . . . . 11 GLN HN . 20027 1 102 . 1 1 11 11 GLN HA H 1 3.820 0.000 . 1 . . . . 11 GLN HA . 20027 1 103 . 1 1 11 11 GLN HB2 H 1 2.018 0.000 . 2 . . . . 11 GLN HB2 . 20027 1 104 . 1 1 11 11 GLN HB3 H 1 2.122 0.000 . 2 . . . . 11 GLN HB3 . 20027 1 105 . 1 1 11 11 GLN CA C 13 58.953 0.029 . 1 . . . . 11 GLN CA . 20027 1 106 . 1 1 11 11 GLN CB C 13 28.085 0.044 . 1 . . . . 11 GLN CB . 20027 1 107 . 1 1 11 11 GLN N N 15 116.998 0.000 . 1 . . . . 11 GLN N . 20027 1 108 . 1 1 12 12 LYS H H 1 7.770 0.004 . 1 . . . . 12 LYS HN . 20027 1 109 . 1 1 12 12 LYS HA H 1 3.940 0.000 . 1 . . . . 12 LYS HA . 20027 1 110 . 1 1 12 12 LYS HB2 H 1 1.760 0.000 . 2 . . . . 12 LYS QB . 20027 1 111 . 1 1 12 12 LYS HB3 H 1 1.760 0.000 . 2 . . . . 12 LYS QB . 20027 1 112 . 1 1 12 12 LYS HD2 H 1 1.583 0.000 . 2 . . . . 12 LYS QD . 20027 1 113 . 1 1 12 12 LYS HD3 H 1 1.583 0.000 . 2 . . . . 12 LYS QD . 20027 1 114 . 1 1 12 12 LYS HE2 H 1 2.922 0.000 . 2 . . . . 12 LYS QE . 20027 1 115 . 1 1 12 12 LYS HE3 H 1 2.922 0.000 . 2 . . . . 12 LYS QE . 20027 1 116 . 1 1 12 12 LYS HG2 H 1 1.386 0.000 . 2 . . . . 12 LYS HG2 . 20027 1 117 . 1 1 12 12 LYS HG3 H 1 1.583 0.000 . 2 . . . . 12 LYS HG3 . 20027 1 118 . 1 1 12 12 LYS CA C 13 59.574 0.024 . 1 . . . . 12 LYS CA . 20027 1 119 . 1 1 12 12 LYS CB C 13 32.422 0.019 . 1 . . . . 12 LYS CB . 20027 1 120 . 1 1 12 12 LYS CD C 13 29.182 0.033 . 1 . . . . 12 LYS CD . 20027 1 121 . 1 1 12 12 LYS CE C 13 42.481 0.097 . 1 . . . . 12 LYS CE . 20027 1 122 . 1 1 12 12 LYS CG C 13 25.547 0.000 . 1 . . . . 12 LYS CG . 20027 1 123 . 1 1 12 12 LYS N N 15 119.859 0.000 . 1 . . . . 12 LYS N . 20027 1 124 . 1 1 13 13 TYR H H 1 8.221 0.005 . 1 . . . . 13 TYR HN . 20027 1 125 . 1 1 13 13 TYR HA H 1 3.927 0.000 . 1 . . . . 13 TYR HA . 20027 1 126 . 1 1 13 13 TYR HB2 H 1 3.036 0.000 . 2 . . . . 13 TYR HB2 . 20027 1 127 . 1 1 13 13 TYR HB3 H 1 3.144 0.000 . 2 . . . . 13 TYR HB3 . 20027 1 128 . 1 1 13 13 TYR CA C 13 61.718 0.016 . 1 . . . . 13 TYR CA . 20027 1 129 . 1 1 13 13 TYR CB C 13 38.385 0.063 . 1 . . . . 13 TYR CB . 20027 1 130 . 1 1 13 13 TYR N N 15 120.576 0.000 . 1 . . . . 13 TYR N . 20027 1 131 . 1 1 14 14 GLU H H 1 8.306 0.002 . 1 . . . . 14 GLU HN . 20027 1 132 . 1 1 14 14 GLU HA H 1 3.924 0.000 . 1 . . . . 14 GLU HA . 20027 1 133 . 1 1 14 14 GLU HB2 H 1 1.897 0.079 . 2 . . . . 14 GLU QB . 20027 1 134 . 1 1 14 14 GLU HB3 H 1 1.897 0.079 . 2 . . . . 14 GLU QB . 20027 1 135 . 1 1 14 14 GLU CA C 13 58.165 0.068 . 1 . . . . 14 GLU CA . 20027 1 136 . 1 1 14 14 GLU CB C 13 29.295 1.763 . 1 . . . . 14 GLU CB . 20027 1 137 . 1 1 14 14 GLU CG C 13 33.246 0.000 . 1 . . . . 14 GLU CG . 20027 1 138 . 1 1 14 14 GLU N N 15 118.629 0.000 . 1 . . . . 14 GLU N . 20027 1 139 . 1 1 15 15 LYS H H 1 7.579 0.004 . 1 . . . . 15 LYS HN . 20027 1 140 . 1 1 15 15 LYS HA H 1 3.501 0.000 . 1 . . . . 15 LYS HA . 20027 1 141 . 1 1 15 15 LYS HB2 H 1 1.826 0.000 . 2 . . . . 15 LYS HB2 . 20027 1 142 . 1 1 15 15 LYS HB3 H 1 1.977 0.000 . 2 . . . . 15 LYS HB3 . 20027 1 143 . 1 1 15 15 LYS HD2 H 1 1.650 0.002 . 2 . . . . 15 LYS QD . 20027 1 144 . 1 1 15 15 LYS HD3 H 1 1.650 0.002 . 2 . . . . 15 LYS QD . 20027 1 145 . 1 1 15 15 LYS HE2 H 1 2.871 0.000 . 2 . . . . 15 LYS QE . 20027 1 146 . 1 1 15 15 LYS HE3 H 1 2.871 0.000 . 2 . . . . 15 LYS QE . 20027 1 147 . 1 1 15 15 LYS HG2 H 1 1.569 0.000 . 2 . . . . 15 LYS QG . 20027 1 148 . 1 1 15 15 LYS HG3 H 1 1.569 0.000 . 2 . . . . 15 LYS QG . 20027 1 149 . 1 1 15 15 LYS CA C 13 58.401 0.116 . 1 . . . . 15 LYS CA . 20027 1 150 . 1 1 15 15 LYS CB C 13 32.314 0.033 . 1 . . . . 15 LYS CB . 20027 1 151 . 1 1 15 15 LYS CE C 13 42.236 0.051 . 1 . . . . 15 LYS CE . 20027 1 152 . 1 1 15 15 LYS CG C 13 25.060 0.000 . 1 . . . . 15 LYS CG . 20027 1 153 . 1 1 15 15 LYS N N 15 118.824 0.000 . 1 . . . . 15 LYS N . 20027 1 154 . 1 1 16 16 LEU H H 1 7.740 0.080 . 1 . . . . 16 LEU HN . 20027 1 155 . 1 1 16 16 LEU HB2 H 1 1.490 0.000 . 2 . . . . 16 LEU HB2 . 20027 1 156 . 1 1 16 16 LEU HB3 H 1 1.637 0.000 . 2 . . . . 16 LEU HB3 . 20027 1 157 . 1 1 16 16 LEU HD11 H 1 0.797 0.000 . . . . . . 16 LEU QD1 . 20027 1 158 . 1 1 16 16 LEU HD12 H 1 0.797 0.000 . . . . . . 16 LEU QD1 . 20027 1 159 . 1 1 16 16 LEU HD13 H 1 0.797 0.000 . . . . . . 16 LEU QD1 . 20027 1 160 . 1 1 16 16 LEU HD21 H 1 0.874 0.000 . . . . . . 16 LEU QD2 . 20027 1 161 . 1 1 16 16 LEU HD22 H 1 0.874 0.000 . . . . . . 16 LEU QD2 . 20027 1 162 . 1 1 16 16 LEU HD23 H 1 0.874 0.000 . . . . . . 16 LEU QD2 . 20027 1 163 . 1 1 16 16 LEU CA C 13 56.815 0.028 . 1 . . . . 16 LEU CA . 20027 1 164 . 1 1 16 16 LEU CB C 13 42.733 0.027 . 1 . . . . 16 LEU CB . 20027 1 165 . 1 1 16 16 LEU CD1 C 13 23.756 0.017 . 2 . . . . 16 LEU CD1 . 20027 1 166 . 1 1 16 16 LEU CD2 C 13 25.169 0.015 . 2 . . . . 16 LEU CD2 . 20027 1 167 . 1 1 16 16 LEU CG C 13 27.020 0.000 . 1 . . . . 16 LEU CG . 20027 1 168 . 1 1 16 16 LEU N N 15 118.981 0.000 . 1 . . . . 16 LEU N . 20027 1 169 . 1 1 17 17 THR H H 1 7.262 0.004 . 1 . . . . 17 THR HN . 20027 1 170 . 1 1 17 17 THR HA H 1 4.162 0.000 . 1 . . . . 17 THR HA . 20027 1 171 . 1 1 17 17 THR HB H 1 4.104 0.000 . 1 . . . . 17 THR HB . 20027 1 172 . 1 1 17 17 THR HG21 H 1 0.784 0.000 . . . . . . 17 THR QG2 . 20027 1 173 . 1 1 17 17 THR HG22 H 1 0.784 0.000 . . . . . . 17 THR QG2 . 20027 1 174 . 1 1 17 17 THR HG23 H 1 0.784 0.000 . . . . . . 17 THR QG2 . 20027 1 175 . 1 1 17 17 THR CA C 13 61.347 0.035 . 1 . . . . 17 THR CA . 20027 1 176 . 1 1 17 17 THR CB C 13 70.011 0.028 . 1 . . . . 17 THR CB . 20027 1 177 . 1 1 17 17 THR CG2 C 13 21.301 0.009 . 1 . . . . 17 THR CG2 . 20027 1 178 . 1 1 17 17 THR N N 15 106.755 0.000 . 1 . . . . 17 THR N . 20027 1 179 . 1 1 18 18 ALA H H 1 7.266 0.003 . 1 . . . . 18 ALA HN . 20027 1 180 . 1 1 18 18 ALA HA H 1 4.050 0.000 . 1 . . . . 18 ALA HA . 20027 1 181 . 1 1 18 18 ALA HB1 H 1 1.303 0.000 . . . . . . 18 ALA QB . 20027 1 182 . 1 1 18 18 ALA HB2 H 1 1.303 0.000 . . . . . . 18 ALA QB . 20027 1 183 . 1 1 18 18 ALA HB3 H 1 1.303 0.000 . . . . . . 18 ALA QB . 20027 1 184 . 1 1 18 18 ALA CA C 13 53.313 0.054 . 1 . . . . 18 ALA CA . 20027 1 185 . 1 1 18 18 ALA CB C 13 19.241 0.039 . 1 . . . . 18 ALA CB . 20027 1 186 . 1 1 18 18 ALA N N 15 128.901 0.000 . 1 . . . . 18 ALA N . 20027 1 stop_ save_ ######################### # Other kinds of data # ######################### save_DSA_titration _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode DSA_titration _Other_data_type_list.Entry_ID 20027 _Other_data_type_list.ID 1 _Other_data_type_list.Name DSA_contact.txt _Other_data_type_list.Definition 'DSA titration' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Details ; DSA-16 paramagnetic probe information Titration of bmv_1a Helix 1 bound to SDS micelles with 16-doxylstearic acid (DSA-16 - paramagnetic probe) Numbers in rightmost column correspond to the percentage of maximum concentration of DSA-16 (3.2mM) at which the peak intensity reached 50% of the intensity observed at 0% DSA-16. Values of 100.0 indicate that the peak did not decreasze to 50% of maximal intensity at the highest concentration of added DSA-16 Values of 1.0 indicate that the peak was not observed or was not assigned. Values for C and N are the average of attached H values index atom residue residue_number %_at_half_maximum_intensity ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; DSA-16 paramagnetic probe information Titration of bmv_1a Helix 1 bound to SDS micelles with 16-doxylstearic acid (DSA-16 - paramagnetic probe) Numbers in rightmost column correspond to the percentage of maximum concentration of DSA-16 (3.2mM) at which the peak intensity reached 50% of the intensity observed at 0% DSA-16. Values of 100.0 indicate that the peak did not decreasze to 50% of maximal intensity at the highest concentration of added DSA-16 Values of 1.0 indicate that the peak was not observed or was not assigned. Values for C and N are the average of attached H values index atom residue residue_number %_at_half_maximum_intensity 1 N VAL 1 1.0000 2 H VAL 1 1.0000 3 CA VAL 1 39.1900 4 HA VAL 1 39.1900 5 CB VAL 1 46.2700 6 HB VAL 1 46.2700 9 CG1 VAL 1 33.8100 10 1HG1 VAL 1 33.8100 11 2HG1 VAL 1 33.8100 12 3HG1 VAL 1 33.8100 13 CG2 VAL 1 30.7100 14 1HG2 VAL 1 30.7100 15 2HG2 VAL 1 30.7100 16 3HG2 VAL 1 30.7100 18 C VAL 1 1.0000 19 O VAL 1 1.0000 20 N ALA 2 24.6900 21 H ALA 2 24.6900 22 CA ALA 2 41.3900 23 HA ALA 2 41.3900 25 CB ALA 2 100.0000 26 1HB ALA 2 100.0000 27 2HB ALA 2 100.0000 28 3HB ALA 2 100.0000 29 C ALA 2 1.0000 30 O ALA 2 1.0000 31 N PHE 3 24.3900 32 H PHE 3 24.3900 33 CA PHE 3 24.9700 34 HA PHE 3 24.9700 35 CB PHE 3 33.8450 36 2HB PHE 3 31.9700 37 3HB PHE 3 35.7200 42 CG PHE 3 1.0000 43 CD1 PHE 3 31.9700 44 HD1 PHE 3 31.9700 45 CE1 PHE 3 39.8600 46 HE1 PHE 3 39.8600 47 CZ PHE 3 37.4300 48 HZ PHE 3 37.4300 49 CE2 PHE 3 39.8600 50 HE2 PHE 3 39.8600 51 CD2 PHE 3 31.9700 52 HD2 PHE 3 31.9700 53 C PHE 3 1.0000 54 O PHE 3 1.0000 55 N ALA 4 18.0900 56 H ALA 4 18.0900 57 CA ALA 4 43.5300 58 HA ALA 4 43.5300 60 CB ALA 4 100.0000 61 1HB ALA 4 100.0000 62 2HB ALA 4 100.0000 63 3HB ALA 4 100.0000 64 C ALA 4 1.0000 65 O ALA 4 1.0000 66 N LEU 5 1.0000 67 H LEU 5 1.0000 68 CA LEU 5 53.4100 69 HA LEU 5 53.4100 70 CB LEU 5 44.3300 71 2HB LEU 5 44.4000 72 3HB LEU 5 44.2600 74 CG LEU 5 1.0000 75 HG LEU 5 1.0000 78 CD1 LEU 5 34.1900 79 1HD1 LEU 5 34.1900 80 2HD1 LEU 5 34.1900 81 3HD1 LEU 5 34.1900 82 CD2 LEU 5 41.3600 83 1HD2 LEU 5 41.3600 84 2HD2 LEU 5 41.3600 85 3HD2 LEU 5 41.3600 87 C LEU 5 1.0000 88 O LEU 5 1.0000 89 N THR 6 31.1900 90 H THR 6 31.1900 91 CA THR 6 29.0900 92 HA THR 6 29.0900 93 CB THR 6 1.0000 94 HB THR 6 30.2000 96 OG1 THR 6 1.0000 97 HG1 THR 6 1.0000 98 CG2 THR 6 23.9200 99 1HG2 THR 6 23.9200 100 2HG2 THR 6 23.9200 101 3HG2 THR 6 23.9200 102 C THR 6 1.0000 103 O THR 6 1.0000 104 N LEU 7 44.5200 105 H LEU 7 44.5200 106 CA LEU 7 90.8000 107 HA LEU 7 90.8000 108 CB LEU 7 66.1600 109 2HB LEU 7 56.6300 110 3HB LEU 7 75.6900 112 CG LEU 7 1.0000 113 HG LEU 7 1.0000 116 CD1 LEU 7 1.0000 117 1HD1 LEU 7 1.0000 118 2HD1 LEU 7 1.0000 119 3HD1 LEU 7 1.0000 120 CD2 LEU 7 1.0000 121 1HD2 LEU 7 1.0000 122 2HD2 LEU 7 1.0000 123 3HD2 LEU 7 1.0000 125 C LEU 7 1.0000 126 O LEU 7 1.0000 127 N ASN 8 63.5600 128 H ASN 8 63.5600 129 CA ASN 8 63.9100 130 HA ASN 8 63.9100 131 CB ASN 8 1.0000 132 2HB ASN 8 1.0000 133 3HB ASN 8 1.0000 135 CG ASN 8 1.0000 136 OD1 ASN 8 1.0000 137 ND2 ASN 8 1.0000 138 1HD2 ASN 8 1.0000 139 2HD2 ASN 8 1.0000 141 C ASN 8 1.0000 142 O ASN 8 1.0000 143 N LEU 9 31.7800 144 H LEU 9 31.7800 145 CA LEU 9 95.5200 146 HA LEU 9 95.5200 147 CB LEU 9 37.0250 148 2HB LEU 9 36.2800 149 3HB LEU 9 37.7700 151 CG LEU 9 1.0000 152 HG LEU 9 1.0000 155 CD1 LEU 9 37.3300 156 1HD1 LEU 9 37.3300 157 2HD1 LEU 9 37.3300 158 3HD1 LEU 9 37.3300 159 CD2 LEU 9 35.5500 160 1HD2 LEU 9 35.5500 161 2HD2 LEU 9 35.5500 162 3HD2 LEU 9 35.5500 164 C LEU 9 1.0000 165 O LEU 9 1.0000 166 N TYR 10 46.1000 167 H TYR 10 46.1000 168 CA TYR 10 67.1100 169 HA TYR 10 67.1100 170 CB TYR 10 95.2800 171 2HB TYR 10 95.2800 172 3HB TYR 10 95.2800 177 CG TYR 10 1.0000 178 CD1 TYR 10 47.4900 179 HD1 TYR 10 47.4900 180 CE1 TYR 10 40.4600 181 HE1 TYR 10 40.4600 182 CZ TYR 10 1.0000 183 CE2 TYR 10 40.4600 184 HE2 TYR 10 40.4600 185 CD2 TYR 10 47.4900 186 HD2 TYR 10 47.4900 187 OH TYR 10 1.0000 188 HH TYR 10 1.0000 189 C TYR 10 1.0000 190 O TYR 10 1.0000 191 N GLN 11 100.0000 192 H GLN 11 100.0000 193 CA GLN 11 100.0000 194 HA GLN 11 100.0000 195 CB GLN 11 100.0000 196 2HB GLN 11 100.0000 197 3HB GLN 11 100.0000 199 CG GLN 11 1.0000 200 2HG GLN 11 1.0000 201 3HG GLN 11 1.0000 203 CD GLN 11 1.0000 204 OE1 GLN 11 1.0000 205 NE2 GLN 11 1.0000 206 1HE2 GLN 11 1.0000 207 2HE2 GLN 11 1.0000 209 C GLN 11 1.0000 210 O GLN 11 1.0000 211 N LYS 12 96.4600 212 H LYS 12 96.4600 213 CA LYS 12 100.0000 214 HA LYS 12 100.0000 215 CB LYS 12 100.0000 216 2HB LYS 12 100.0000 217 3HB LYS 12 100.0000 219 CG LYS 12 86.5250 220 2HG LYS 12 100.0000 221 3HG LYS 12 73.0500 223 CD LYS 12 100.0000 224 2HD LYS 12 100.0000 225 3HD LYS 12 100.0000 227 CE LYS 12 49.2100 228 2HE LYS 12 49.2100 229 3HE LYS 12 49.2100 231 NZ LYS 12 1.0000 232 1HZ LYS 12 1.0000 233 2HZ LYS 12 1.0000 234 3HZ LYS 12 1.0000 236 C LYS 12 1.0000 237 O LYS 12 1.0000 238 N TYR 13 72.5600 239 H TYR 13 72.5600 240 CA TYR 13 53.5300 241 HA TYR 13 53.5300 242 CB TYR 13 51.8350 243 2HB TYR 13 47.9900 244 3HB TYR 13 55.6800 249 CG TYR 13 1.0000 250 CD1 TYR 13 42.4300 251 HD1 TYR 13 42.4300 252 CE1 TYR 13 23.1900 253 HE1 TYR 13 23.1900 254 CZ TYR 13 1.0000 255 CE2 TYR 13 23.1900 256 HE2 TYR 13 23.1900 257 CD2 TYR 13 42.4300 258 HD2 TYR 13 42.4300 259 OH TYR 13 1.0000 260 HH TYR 13 1.0000 261 C TYR 13 1.0000 262 O TYR 13 1.0000 263 N GLU 14 73.7600 264 H GLU 14 73.7600 265 CA GLU 14 95.5200 266 HA GLU 14 95.5200 267 CB GLU 14 100.0000 268 2HB GLU 14 100.0000 269 3HB GLU 14 100.0000 271 CG GLU 14 1.0000 272 2HG GLU 14 1.0000 273 3HG GLU 14 1.0000 275 CD GLU 14 1.0000 276 OE1 GLU 14 1.0000 277 OE2 GLU 14 1.0000 278 C GLU 14 1.0000 279 O GLU 14 1.0000 280 N LYS 15 32.0600 281 H LYS 15 32.0600 282 CA LYS 15 46.2300 283 HA LYS 15 46.2300 284 CB LYS 15 97.6700 285 2HB LYS 15 100.0000 286 3HB LYS 15 95.3400 288 CG LYS 15 73.0500 289 2HG LYS 15 73.0500 290 3HG LYS 15 73.0500 292 CD LYS 15 1.0000 293 2HD LYS 15 1.0000 294 3HD LYS 15 1.0000 296 CE LYS 15 100.0000 297 2HE LYS 15 100.0000 298 3HE LYS 15 100.0000 300 NZ LYS 15 1.0000 301 1HZ LYS 15 1.0000 302 2HZ LYS 15 1.0000 303 3HZ LYS 15 1.0000 305 C LYS 15 1.0000 306 O LYS 15 1.0000 307 N LEU 16 1.0000 308 H LEU 16 1.0000 309 CA LEU 16 71.9200 310 HA LEU 16 71.9200 311 CB LEU 16 48.6300 312 2HB LEU 16 45.2100 313 3HB LEU 16 52.0500 315 CG LEU 16 1.0000 316 HG LEU 16 1.0000 319 CD1 LEU 16 37.3300 320 1HD1 LEU 16 37.3300 321 2HD1 LEU 16 37.3300 322 3HD1 LEU 16 37.3300 323 CD2 LEU 16 35.5500 324 1HD2 LEU 16 35.5500 325 2HD2 LEU 16 35.5500 326 3HD2 LEU 16 35.5500 328 C LEU 16 1.0000 329 O LEU 16 1.0000 330 N THR 17 1.0000 331 H THR 17 100.0000 332 CA THR 17 67.1100 333 HA THR 17 67.1100 334 CB THR 17 69.6900 335 HB THR 17 69.6900 337 OG1 THR 17 1.0000 338 HG1 THR 17 1.0000 339 CG2 THR 17 35.6300 340 1HG2 THR 17 35.6300 341 2HG2 THR 17 35.6300 342 3HG2 THR 17 35.6300 343 C THR 17 1.0000 344 O THR 17 1.0000 345 N ALA 18 100.0000 346 H ALA 18 100.0000 347 CA ALA 18 100.0000 348 HA ALA 18 100.0000 350 CB ALA 18 100.0000 351 1HB ALA 18 100.0000 352 2HB ALA 18 100.0000 353 3HB ALA 18 100.0000 354 C ALA 18 1.0000 355 O ALA 18 1.0000 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 1 '2D 1H-15N HSQC' . . . 20027 1 2 '2D 1H-13C HSQC' . . . 20027 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 20027 _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 80 _Conformer_stat_list.Conformer_submitted_total_num 20 _Conformer_stat_list.Conformer_selection_criteria 'structures with the least restraint violations' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'fewest violations' _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 20027 _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 'torsion angle dynamics' . . . 20027 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 . 20027 1 stop_ save_