data_20014 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20014 _Entry.Title ; STRUCTURE OF ANTIBACTERIAL PEPTIDE CAPISTRUIN: A 19-RESIDUE LARIAT PROTOKNOT WITH A THREADED 9-MEMBER SIDECHAIN TO-BACKBONE RING ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2008-04-08 _Entry.Accession_date 2008-04-08 _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 . _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 T. Knappe T. A. . 20014 2 U. Linne U. . . 20014 3 S. Zirah S. . . 20014 4 S. Rebuffat S. . . 20014 5 X. Xie X. . . 20014 6 M. Marahi M. A. . 20014 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' . 20014 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PEPTIDE' . 20014 CAPISTRUIN . 20014 NMR . 20014 'SIDECHAIN-TO-BACKBONE LINK' . 20014 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20014 spectral_peak_list 1 20014 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 110 20014 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 . . 2009-05-28 2008-04-08 update BMRB 'Add links to time domain data' 20014 1 . . 2008-08-28 2008-04-08 original author 'original release' 20014 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 20015 BI-32169 20014 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 20014 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18671394 _Citation.Full_citation . _Citation.Title 'Isolation and structural characterization of capistruin, a lasso peptide predicted from the genome sequence of Burkholderia thailandensis E264' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 130 _Citation.Journal_issue 34 _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 11446 _Citation.Page_last 11454 _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 T. Knappe T. A. . 20014 1 2 U. Linne U. . . 20014 1 3 S. Zirah S. . . 20014 1 4 S. Rebuffat S. . . 20014 1 5 X. Xie X. . . 20014 1 6 M. Marahiel M. A. . 20014 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20014 _Assembly.ID 1 _Assembly.Name CAPISTRUIN _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 CAPISTRUIN 1 $CAPISTRUIN A . yes native no no . . . 20014 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CAPISTRUIN _Entity.Sf_category entity _Entity.Sf_framecode CAPISTRUIN _Entity.Entry_ID 20014 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CAPISTRUIN _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 GTPGFQTPDARVISRFGFN _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 19 _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 2051.26 _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 EMBL CFB48912 . "lasso peptide precursor [Burkholderia pseudomallei]" . . . . . 100.00 47 100.00 100.00 3.67e-04 . . . . 20014 1 2 no EMBL CFD83320 . "lasso peptide precursor [Burkholderia pseudomallei]" . . . . . 100.00 47 100.00 100.00 3.67e-04 . . . . 20014 1 3 no EMBL CFD86202 . "lasso peptide precursor [Burkholderia pseudomallei]" . . . . . 100.00 47 100.00 100.00 3.67e-04 . . . . 20014 1 4 no EMBL CFK34393 . "lasso peptide precursor [Burkholderia pseudomallei]" . . . . . 100.00 47 100.00 100.00 3.67e-04 . . . . 20014 1 5 no EMBL CFK38857 . "lasso peptide precursor [Burkholderia pseudomallei]" . . . . . 100.00 47 100.00 100.00 3.67e-04 . . . . 20014 1 6 no GB ABN83845 . "hypothetical protein BURPS668_1904 [Burkholderia pseudomallei 668]" . . . . . 100.00 47 100.00 100.00 3.67e-04 . . . . 20014 1 7 no GB ABN91987 . "hypothetical protein BURPS1106A_1917 [Burkholderia pseudomallei 1106a]" . . . . . 100.00 47 100.00 100.00 3.67e-04 . . . . 20014 1 8 no GB ACQ98583 . "conserved hypothetical protein [Burkholderia pseudomallei MSHR346]" . . . . . 100.00 47 100.00 100.00 3.67e-04 . . . . 20014 1 9 no GB AFI66377 . "hypothetical protein BP1026B_I1752 [Burkholderia pseudomallei 1026b]" . . . . . 100.00 47 100.00 100.00 3.67e-04 . . . . 20014 1 10 no GB AGK46793 . "hypothetical protein BTI_2078 [Burkholderia thailandensis MSMB121]" . . . . . 100.00 47 100.00 100.00 3.14e-04 . . . . 20014 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 . GLY . 20014 1 2 . THR . 20014 1 3 . PRO . 20014 1 4 . GLY . 20014 1 5 . PHE . 20014 1 6 . GLN . 20014 1 7 . THR . 20014 1 8 . PRO . 20014 1 9 . ASP . 20014 1 10 . ALA . 20014 1 11 . ARG . 20014 1 12 . VAL . 20014 1 13 . ILE . 20014 1 14 . SER . 20014 1 15 . ARG . 20014 1 16 . PHE . 20014 1 17 . GLY . 20014 1 18 . PHE . 20014 1 19 . ASN . 20014 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 . GLY 1 1 20014 1 . THR 2 2 20014 1 . PRO 3 3 20014 1 . GLY 4 4 20014 1 . PHE 5 5 20014 1 . GLN 6 6 20014 1 . THR 7 7 20014 1 . PRO 8 8 20014 1 . ASP 9 9 20014 1 . ALA 10 10 20014 1 . ARG 11 11 20014 1 . VAL 12 12 20014 1 . ILE 13 13 20014 1 . SER 14 14 20014 1 . ARG 15 15 20014 1 . PHE 16 16 20014 1 . GLY 17 17 20014 1 . PHE 18 18 20014 1 . ASN 19 19 20014 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 20014 _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 $CAPISTRUIN . 57975 organism . 'Burkholderia thailandensis' 'Burkholderia thailandensis' . . Bacteria . Burkholderia thailandensis . . . . . . . . . . . . . . . . MCJA . . . . 20014 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 20014 _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 $CAPISTRUIN . 'recombinant technology' . BACTERIA . . Burkholderia thailandensis E264 . . . . . . . . . . . . PLASMID . . M20 . . . . . . 20014 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20014 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '4.4 MG OF CAPISTRUIN IN 90% H2O 10% D2O' _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 CAPISTRUIN 'natural abundance' . . 1 $CAPISTRUIN . . 8.6 . . mM . . . . 20014 1 2 D2O . . . . . . . 10 . . % . . . . 20014 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20014 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 20014 _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 'ionic strength' 0 . mM 20014 1 pH . . pH 20014 1 pressure 1 . bar 20014 1 temperature 283 . K 20014 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 20014 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'G NTERT, P.' . . 20014 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 20014 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 20014 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 20014 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 20014 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 20014 _Software.ID 3 _Software.Name SPARKY _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 20014 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 20014 3 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 20014 _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_600 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 600 _NMR_spectrometer_list.Entry_ID 20014 _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 . . . 20014 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 20014 _Experiment_list.ID 1 _Experiment_list.Details 'THIS STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES.' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D DQF-COSY' yes 1 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20014 1 2 NOESY yes 2 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20014 1 3 '2D 1H-1H TOCSY' yes 3 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20014 1 stop_ save_ save_2D_DQF-COSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_DQF-COSY _NMR_spec_expt.Entry_ID 20014 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D DQF-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqu 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr20014/timedomain_data/Capistruin/11/' . . . . . . . 20014 1 peaklist.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr20014/timedomain_data/Capistruin/11/pdata/1/' . . . . . . . 20014 1 proc 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr20014/timedomain_data/Capistruin/11/pdata/1/' . . . . . . . 20014 1 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr20014/timedomain_data/Capistruin/11/' . . . . . . . 20014 1 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr20014/timedomain_data/Capistruin/11/' . . . . . . . 20014 1 stop_ save_ save_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NOESY _NMR_spec_expt.Entry_ID 20014 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqu 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr20014/timedomain_data/Capistruin/13/' . . . . . . . 20014 2 peaklist.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr20014/timedomain_data/Capistruin/13/pdata/1/' . . . . . . . 20014 2 proc 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr20014/timedomain_data/Capistruin/13/pdata/1/' . . . . . . . 20014 2 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr20014/timedomain_data/Capistruin/13/' . . . . . . . 20014 2 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr20014/timedomain_data/Capistruin/13/' . . . . . . . 20014 2 stop_ save_ save_2D_1H-1H_TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_1H-1H_TOCSY _NMR_spec_expt.Entry_ID 20014 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqu 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr20014/timedomain_data/Capistruin/12/' . . . . . . . 20014 3 peaklist.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr20014/timedomain_data/Capistruin/12/pdata/1/' . . . . . . . 20014 3 proc 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr20014/timedomain_data/Capistruin/12/pdata/1/' . . . . . . . 20014 3 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr20014/timedomain_data/Capistruin/12/' . . . . . . . 20014 3 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr20014/timedomain_data/Capistruin/12/' . . . . . . . 20014 3 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode DSS _Chem_shift_reference.Entry_ID 20014 _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 external direct 1 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . . . . . 20014 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 20014 _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 $DSS _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D DQF-COSY' . . . 20014 1 2 NOESY . . . 20014 1 3 '2D 1H-1H TOCSY' . . . 20014 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 GLY H H 1 8.509 0.002 . . . . . . 1 G H . 20014 1 2 . 1 1 1 1 GLY HA2 H 1 4.485 0.004 . . . . . . 1 G HA1 . 20014 1 3 . 1 1 1 1 GLY HA3 H 1 3.816 0.002 . . . . . . 1 G HA2 . 20014 1 4 . 1 1 2 2 THR H H 1 7.757 0.002 . . . . . . 2 T H . 20014 1 5 . 1 1 2 2 THR HA H 1 4.753 0.004 . . . . . . 2 T HA . 20014 1 6 . 1 1 2 2 THR HB H 1 4.060 0.005 . . . . . . 2 T HB . 20014 1 7 . 1 1 2 2 THR HG21 H 1 1.190 0.002 . . . . . . 2 T QG2 . 20014 1 8 . 1 1 2 2 THR HG22 H 1 1.190 0.002 . . . . . . 2 T QG2 . 20014 1 9 . 1 1 2 2 THR HG23 H 1 1.190 0.002 . . . . . . 2 T QG2 . 20014 1 10 . 1 1 3 3 PRO HA H 1 4.270 0.004 . . . . . . 3 P HA . 20014 1 11 . 1 1 3 3 PRO HB2 H 1 2.276 0.004 . . . . . . 3 P HB1 . 20014 1 12 . 1 1 3 3 PRO HB3 H 1 1.882 0.008 . . . . . . 3 P HB2 . 20014 1 13 . 1 1 3 3 PRO HD2 H 1 3.925 0.004 . . . . . . 3 P HD1 . 20014 1 14 . 1 1 3 3 PRO HD3 H 1 3.699 0.001 . . . . . . 3 P HD2 . 20014 1 15 . 1 1 3 3 PRO HG2 H 1 2.149 0.005 . . . . . . 3 P HG1 . 20014 1 16 . 1 1 3 3 PRO HG3 H 1 1.906 0.005 . . . . . . 3 P HG2 . 20014 1 17 . 1 1 4 4 GLY H H 1 8.035 0.001 . . . . . . 4 G H . 20014 1 18 . 1 1 4 4 GLY HA2 H 1 3.471 0.001 . . . . . . 4 G HA1 . 20014 1 19 . 1 1 4 4 GLY HA3 H 1 3.662 0.001 . . . . . . 4 G HA2 . 20014 1 20 . 1 1 5 5 PHE H H 1 8.721 0.001 . . . . . . 5 F H . 20014 1 21 . 1 1 5 5 PHE HA H 1 4.833 0.001 . . . . . . 5 F HA . 20014 1 22 . 1 1 5 5 PHE HB2 H 1 2.741 0.001 . . . . . . 5 F HB1 . 20014 1 23 . 1 1 5 5 PHE HB3 H 1 3.401 0.015 . . . . . . 5 F HB2 . 20014 1 24 . 1 1 6 6 GLN H H 1 8.049 0.006 . . . . . . 6 Q H . 20014 1 25 . 1 1 6 6 GLN HA H 1 4.484 0.004 . . . . . . 6 Q HA . 20014 1 26 . 1 1 6 6 GLN HB2 H 1 1.780 0.005 . . . . . . 6 Q HB1 . 20014 1 27 . 1 1 6 6 GLN HB3 H 1 2.085 0.016 . . . . . . 6 Q HB2 . 20014 1 28 . 1 1 6 6 GLN HE21 H 1 7.816 0.003 . . . . . . 6 Q HE . 20014 1 29 . 1 1 6 6 GLN HE22 H 1 7.816 0.003 . . . . . . 6 Q HE . 20014 1 30 . 1 1 6 6 GLN HG2 H 1 2.293 0.004 . . . . . . 6 Q QG . 20014 1 31 . 1 1 6 6 GLN HG3 H 1 2.293 0.004 . . . . . . 6 Q QG . 20014 1 32 . 1 1 7 7 THR H H 1 7.828 0.005 . . . . . . 7 T H . 20014 1 33 . 1 1 7 7 THR HA H 1 4.938 0.002 . . . . . . 7 T HA . 20014 1 34 . 1 1 7 7 THR HB H 1 3.999 0.006 . . . . . . 7 T HB . 20014 1 35 . 1 1 7 7 THR HG21 H 1 1.012 0.003 . . . . . . 7 T QG2 . 20014 1 36 . 1 1 7 7 THR HG22 H 1 1.012 0.003 . . . . . . 7 T QG2 . 20014 1 37 . 1 1 7 7 THR HG23 H 1 1.012 0.003 . . . . . . 7 T QG2 . 20014 1 38 . 1 1 8 8 PRO HA H 1 4.735 0.001 . . . . . . 8 P HA . 20014 1 39 . 1 1 8 8 PRO HB2 H 1 2.260 0.003 . . . . . . 8 P HB1 . 20014 1 40 . 1 1 8 8 PRO HB3 H 1 1.950 0.004 . . . . . . 8 P HB2 . 20014 1 41 . 1 1 8 8 PRO HD2 H 1 3.904 0.005 . . . . . . 8 P HD1 . 20014 1 42 . 1 1 8 8 PRO HD3 H 1 3.801 0.004 . . . . . . 8 P HD2 . 20014 1 43 . 1 1 8 8 PRO HG2 H 1 2.108 0.001 . . . . . . 8 P HG1 . 20014 1 44 . 1 1 8 8 PRO HG3 H 1 1.870 0.005 . . . . . . 8 P HG2 . 20014 1 45 . 1 1 9 9 ASP H H 1 8.596 0.002 . . . . . . 9 D H . 20014 1 46 . 1 1 9 9 ASP HA H 1 4.862 0.001 . . . . . . 9 D HA . 20014 1 47 . 1 1 9 9 ASP HB2 H 1 3.044 0.017 . . . . . . 9 D HB1 . 20014 1 48 . 1 1 9 9 ASP HB3 H 1 3.498 0.011 . . . . . . 9 D HB2 . 20014 1 49 . 1 1 10 10 ALA H H 1 8.253 0.002 . . . . . . 10 A H . 20014 1 50 . 1 1 10 10 ALA HA H 1 4.114 0.008 . . . . . . 10 A HA . 20014 1 51 . 1 1 10 10 ALA HB1 H 1 1.419 0.003 . . . . . . 10 A QB . 20014 1 52 . 1 1 10 10 ALA HB2 H 1 1.419 0.003 . . . . . . 10 A QB . 20014 1 53 . 1 1 10 10 ALA HB3 H 1 1.419 0.003 . . . . . . 10 A QB . 20014 1 54 . 1 1 11 11 ARG H H 1 8.032 0.005 . . . . . . 11 R H . 20014 1 55 . 1 1 11 11 ARG HA H 1 4.629 0.001 . . . . . . 11 R HA . 20014 1 56 . 1 1 11 11 ARG HB2 H 1 1.765 0.004 . . . . . . 11 R HB1 . 20014 1 57 . 1 1 11 11 ARG HB3 H 1 1.952 0.004 . . . . . . 11 R HB2 . 20014 1 58 . 1 1 11 11 ARG HD2 H 1 3.246 0.002 . . . . . . 11 R QD . 20014 1 59 . 1 1 11 11 ARG HD3 H 1 3.246 0.002 . . . . . . 11 R QD . 20014 1 60 . 1 1 11 11 ARG HE H 1 7.372 0.005 . . . . . . 11 R HE . 20014 1 61 . 1 1 11 11 ARG HG2 H 1 1.620 0.008 . . . . . . 11 R QG . 20014 1 62 . 1 1 11 11 ARG HG3 H 1 1.620 0.008 . . . . . . 11 R QG . 20014 1 63 . 1 1 12 12 VAL H H 1 8.263 0.002 . . . . . . 12 V H . 20014 1 64 . 1 1 12 12 VAL HA H 1 4.742 0.003 . . . . . . 12 V HA . 20014 1 65 . 1 1 12 12 VAL HB H 1 2.192 0.012 . . . . . . 12 V HB . 20014 1 66 . 1 1 12 12 VAL HG11 H 1 0.831 0.003 . . . . . . 12 V QG1 . 20014 1 67 . 1 1 12 12 VAL HG12 H 1 0.831 0.003 . . . . . . 12 V QG1 . 20014 1 68 . 1 1 12 12 VAL HG13 H 1 0.831 0.003 . . . . . . 12 V QG1 . 20014 1 69 . 1 1 12 12 VAL HG21 H 1 0.520 0.001 . . . . . . 12 V QG2 . 20014 1 70 . 1 1 12 12 VAL HG22 H 1 0.520 0.001 . . . . . . 12 V QG2 . 20014 1 71 . 1 1 12 12 VAL HG23 H 1 0.520 0.001 . . . . . . 12 V QG2 . 20014 1 72 . 1 1 13 13 ILE H H 1 8.375 0.001 . . . . . . 13 I H . 20014 1 73 . 1 1 13 13 ILE HA H 1 3.469 0.003 . . . . . . 13 I HA . 20014 1 74 . 1 1 13 13 ILE HB H 1 1.782 0.003 . . . . . . 13 I HB . 20014 1 75 . 1 1 13 13 ILE HD11 H 1 0.760 0.012 . . . . . . 13 I QD1 . 20014 1 76 . 1 1 13 13 ILE HD12 H 1 0.760 0.012 . . . . . . 13 I QD1 . 20014 1 77 . 1 1 13 13 ILE HD13 H 1 0.760 0.012 . . . . . . 13 I QD1 . 20014 1 78 . 1 1 13 13 ILE HG12 H 1 1.469 0.004 . . . . . . 13 I HG11 . 20014 1 79 . 1 1 13 13 ILE HG13 H 1 1.202 0.001 . . . . . . 13 I HG12 . 20014 1 80 . 1 1 13 13 ILE HG21 H 1 0.737 0.004 . . . . . . 13 I QG2 . 20014 1 81 . 1 1 13 13 ILE HG22 H 1 0.737 0.004 . . . . . . 13 I QG2 . 20014 1 82 . 1 1 13 13 ILE HG23 H 1 0.737 0.004 . . . . . . 13 I QG2 . 20014 1 83 . 1 1 14 14 SER H H 1 8.011 0.011 . . . . . . 14 S H . 20014 1 84 . 1 1 14 14 SER HA H 1 5.215 0.001 . . . . . . 14 S HA . 20014 1 85 . 1 1 14 14 SER HB2 H 1 3.845 0.003 . . . . . . 14 S HB1 . 20014 1 86 . 1 1 14 14 SER HB3 H 1 3.752 0.002 . . . . . . 14 S HB2 . 20014 1 87 . 1 1 15 15 ARG H H 1 8.170 0.005 . . . . . . 15 R H . 20014 1 88 . 1 1 15 15 ARG HA H 1 4.699 0.001 . . . . . . 15 R HA . 20014 1 89 . 1 1 15 15 ARG HB2 H 1 1.713 0.002 . . . . . . 15 R QB . 20014 1 90 . 1 1 15 15 ARG HB3 H 1 1.713 0.002 . . . . . . 15 R QB . 20014 1 91 . 1 1 15 15 ARG HD2 H 1 3.060 0.008 . . . . . . 15 R QD . 20014 1 92 . 1 1 15 15 ARG HD3 H 1 3.060 0.008 . . . . . . 15 R QD . 20014 1 93 . 1 1 15 15 ARG HE H 1 7.088 0.001 . . . . . . 15 R HE . 20014 1 94 . 1 1 15 15 ARG HG2 H 1 1.395 0.004 . . . . . . 15 R QG . 20014 1 95 . 1 1 15 15 ARG HG3 H 1 1.395 0.004 . . . . . . 15 R QG . 20014 1 96 . 1 1 16 16 PHE H H 1 8.286 0.002 . . . . . . 16 F H . 20014 1 97 . 1 1 16 16 PHE HA H 1 4.629 0.005 . . . . . . 16 F HA . 20014 1 98 . 1 1 16 16 PHE HB2 H 1 3.095 0.012 . . . . . . 16 F HB1 . 20014 1 99 . 1 1 16 16 PHE HB3 H 1 2.852 0.002 . . . . . . 16 F HB2 . 20014 1 100 . 1 1 17 17 GLY H H 1 8.523 0.002 . . . . . . 17 G H . 20014 1 101 . 1 1 17 17 GLY HA2 H 1 3.730 0.001 . . . . . . 17 G HA1 . 20014 1 102 . 1 1 17 17 GLY HA3 H 1 3.883 0.001 . . . . . . 17 G HA2 . 20014 1 103 . 1 1 18 18 PHE H H 1 8.131 0.002 . . . . . . 18 F H . 20014 1 104 . 1 1 18 18 PHE HA H 1 4.629 0.001 . . . . . . 18 F HA . 20014 1 105 . 1 1 18 18 PHE HB2 H 1 3.213 0.001 . . . . . . 18 F HB1 . 20014 1 106 . 1 1 18 18 PHE HB3 H 1 3.013 0.011 . . . . . . 18 F HB2 . 20014 1 107 . 1 1 19 19 ASN H H 1 8.479 0.004 . . . . . . 19 N H . 20014 1 108 . 1 1 19 19 ASN HA H 1 4.695 0.005 . . . . . . 19 N HA . 20014 1 109 . 1 1 19 19 ASN HB2 H 1 2.779 0.005 . . . . . . 19 N HB1 . 20014 1 110 . 1 1 19 19 ASN HB3 H 1 2.845 0.005 . . . . . . 19 N HB2 . 20014 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 20014 _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 $conformer_family_coord_set _Conformer_stat_list.Representative_conformer_ID 1 _Conformer_stat_list.Representative_conformer_label $representative_conformer _Conformer_stat_list.Conformer_calculated_total_num 200 _Conformer_stat_list.Conformer_submitted_total_num 15 _Conformer_stat_list.Conformer_selection_criteria 'STRUCTURES WITH THE LEAST RESTRAINT VIOLATIONS, STRUCTURES WITH THE LOWEST ENERGY' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'lowest energy' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_conformer_family_coord_set _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode conformer_family_coord_set _Conformer_family_coord_set.Entry_ID 20014 _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 'STRUCTURES WERE CALCULATED BY TORSION ANGLE DYNAMICS AND SIMULATED ANNEALING' 'THE ENSEMBLE OF STRUCTURES IS BASED ON A TOTAL OF 166 CONFORMATIONAL RESTRAINING CONSTRAINTS, 158 ARE NOE-DERIVED DISTANCE CONSTRAINTS, 8 ARE DIHEDRAL ANGLE CONSTRAINTS.' . . 20014 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 . 20014 1 stop_ save_ ########################################## # Representative conformer coordinates # ########################################## save_representative_conformer _Representative_conformer.Sf_category representative_conformer _Representative_conformer.Sf_framecode representative_conformer _Representative_conformer.Entry_ID 20014 _Representative_conformer.ID 1 _Representative_conformer.Details . _Representative_conformer.Type . _Representative_conformer.Rep_conformer_derivation . _Representative_conformer.Atom_pos_uncertainty_derivation . _Representative_conformer.Rep_conformer_file_name . _Representative_conformer.Rep_conformer_original_file . _Representative_conformer.PDB_accession_code . _Representative_conformer.Conformer_family_coord_set_ID 1 _Representative_conformer.Conformer_family_coord_set_label $conformer_family_coord_set loop_ _Rep_conf_refinement.Refine_method _Rep_conf_refinement.Refine_details _Rep_conf_refinement.Entry_ID _Rep_conf_refinement.Representative_conformer_ID 'STRUCTURES WERE CALCULATED BY TORSION ANGLE DYNAMICS AND SIMULATED ANNEALING' 'THE ENSEMBLE OF STRUCTURES IS BASED ON A TOTAL OF 198 CONFORMATIONAL RESTRAINING CONSTRAINTS, 179 ARE NOE-DERIVED DISTANCE CONSTRAINTS, 13 ARE DIHEDRAL ANGLE CONSTRAINTS.' 20014 1 stop_ save_ ########################### # Constraint Statistics # ########################### save_constraint_statistics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Sf_framecode constraint_statistics _Constraint_stat_list.Entry_ID 20014 _Constraint_stat_list.ID 1 _Constraint_stat_list.Details . _Constraint_stat_list.Text_data_format . _Constraint_stat_list.Text_data . _Constraint_stat_list.Stats_not_available . _Constraint_stat_list.NOE_interproton_dist_evaluation . _Constraint_stat_list.NOE_pseudoatom_corrections . _Constraint_stat_list.NOE_dist_averaging_method center _Constraint_stat_list.ROE_interproton_dist_evaluation . _Constraint_stat_list.ROE_pseudoatom_corrections . _Constraint_stat_list.ROE_dist_averaging_method . _Constraint_stat_list.NOE_tot_num 158 _Constraint_stat_list.RDC_tot_num . _Constraint_stat_list.Dihedral_angle_tot_num . _Constraint_stat_list.Protein_dihedral_angle_tot_num . _Constraint_stat_list.NA_dihedral_angle_tot_num . _Constraint_stat_list.NOE_intraresidue_tot_num 88 _Constraint_stat_list.NOE_sequential_tot_num 43 _Constraint_stat_list.NOE_medium_range_tot_num 14 _Constraint_stat_list.NOE_long_range_tot_num 13 _Constraint_stat_list.NOE_unique_tot_num . _Constraint_stat_list.NOE_intraresidue_unique_tot_num . _Constraint_stat_list.NOE_sequential_unique_tot_num . _Constraint_stat_list.NOE_medium_range_unique_tot_num . _Constraint_stat_list.NOE_long_range_unique_tot_num . _Constraint_stat_list.NOE_unamb_intramol_tot_num . _Constraint_stat_list.NOE_unamb_intermol_tot_num . _Constraint_stat_list.NOE_ambig_intramol_tot_num . _Constraint_stat_list.NOE_ambig_intermol_tot_num . _Constraint_stat_list.NOE_interentity_tot_num . _Constraint_stat_list.NOE_other_tot_num . _Constraint_stat_list.ROE_tot_num . _Constraint_stat_list.ROE_intraresidue_tot_num . _Constraint_stat_list.ROE_sequential_tot_num . _Constraint_stat_list.ROE_medium_range_tot_num . _Constraint_stat_list.ROE_long_range_tot_num . _Constraint_stat_list.ROE_unambig_intramol_tot_num . _Constraint_stat_list.ROE_unambig_intermol_tot_num . _Constraint_stat_list.ROE_ambig_intramol_tot_num . _Constraint_stat_list.ROE_ambig_intermol_tot_num . _Constraint_stat_list.ROE_other_tot_num . _Constraint_stat_list.RDC_HH_tot_num . _Constraint_stat_list.RDC_HNC_tot_num . _Constraint_stat_list.RDC_NH_tot_num . _Constraint_stat_list.RDC_CC_tot_num . _Constraint_stat_list.RDC_CN_i_1_tot_num . _Constraint_stat_list.RDC_CAHA_tot_num . _Constraint_stat_list.RDC_HNHA_tot_num . _Constraint_stat_list.RDC_HNHA_i_1_tot_num . _Constraint_stat_list.RDC_CAC_tot_num . _Constraint_stat_list.RDC_CAN_tot_num . _Constraint_stat_list.RDC_intraresidue_tot_num . _Constraint_stat_list.RDC_sequential_tot_num . _Constraint_stat_list.RDC_medium_range_tot_num . _Constraint_stat_list.RDC_long_range_tot_num . _Constraint_stat_list.RDC_other_tot_num . _Constraint_stat_list.RDC_unambig_intramol_tot_num . _Constraint_stat_list.RDC_unambig_intermol_tot_num . _Constraint_stat_list.RDC_ambig_intramol_tot_num . _Constraint_stat_list.RDC_ambig_intermol_tot_num . _Constraint_stat_list.RDC_intermol_tot_num . _Constraint_stat_list.Protein_phi_angle_tot_num . _Constraint_stat_list.Protein_psi_angle_tot_num . _Constraint_stat_list.Protein_chi_one_angle_tot_num . _Constraint_stat_list.Protein_other_angle_tot_num . _Constraint_stat_list.Protein_ambig_dihedral_tot_num . _Constraint_stat_list.Protein_other_tot_num . _Constraint_stat_list.NA_alpha_angle_tot_num . _Constraint_stat_list.NA_beta_angle_tot_num . _Constraint_stat_list.NA_gamma_angle_tot_num . _Constraint_stat_list.NA_delta_angle_tot_num . _Constraint_stat_list.NA_epsilon_angle_tot_num . _Constraint_stat_list.NA_chi_angle_tot_num . _Constraint_stat_list.NA_sugar_pucker_tot_num . _Constraint_stat_list.NA_other_angle_tot_num . _Constraint_stat_list.NA_amb_dihedral_angle_tot_num . _Constraint_stat_list.NA_other_tot_num . _Constraint_stat_list.H_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_H_bonds_tot_num . _Constraint_stat_list.SS_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_SS_bonds_tot_num . _Constraint_stat_list.Derived_coupling_const_tot_num . _Constraint_stat_list.Derived_CACB_chem_shift_tot_num . _Constraint_stat_list.Derived_1H_chem_shifts_tot_num . _Constraint_stat_list.Derived_photo_cidnps_tot_num . _Constraint_stat_list.Derived_paramag_relax_tot_num . _Constraint_stat_list.Assumed_distances_tot_num . _Constraint_stat_list.Assumed_angles_tot_num . _Constraint_stat_list.Constraints_per_residue_avg . _Constraint_stat_list.Constr_violations_per_residue_avg . _Constraint_stat_list.Dist_constr_violat_stat_calc_method . loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID . Cap.upl 1 $CYANA . . distance NOE . 158 20014 1 stop_ save_