data_20032 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20032 _Entry.Title ; Solution structure of Gelatinase Biosynthesis-Activating Pheromone (GBAP), a 11-residue peptide lactone, from the Gram-positive bacterium Enterococcus faecalis ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2008-07-16 _Entry.Accession_date 2008-07-16 _Entry.Last_release_date 2009-04-04 _Entry.Original_release_date 2009-04-04 _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 Koji Nagata . . . 20032 2 Kenzo Nishiguchi . . . 20032 3 Yasuhiro Kameda . . . 20032 4 Kenji Sonomoto . . . 20032 5 Jiro Nakayama . . . 20032 6 Masaru Tanokura . . . 20032 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' . 20032 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'a 11-residue peptide lactone' . 20032 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20032 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 10 20032 '1H chemical shifts' 60 20032 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2009-04-04 2008-07-16 original author . 20032 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20032 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18996993 _Citation.Full_citation . _Citation.Title 'Structure-Activity Relationship of Gelatinase Biosynthesis-Activating Pheromone of Enterococcus faecalis' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Bacteriol.' _Citation.Journal_name_full 'Journal of Bacteriology' _Citation.Journal_volume 191 _Citation.Journal_issue 2 _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 641 _Citation.Page_last 650 _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 Kenzo Nishiguchi K. . . 20032 1 2 Koji Nagata K. . . 20032 1 3 Masaru Tanokura M. . . 20032 1 4 Kenji Sonomoto K. . . 20032 1 5 Jiro Nakayama J. . . 20032 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20032 _Assembly.ID 1 _Assembly.Name GBAP _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 GBAP 1 $GBAP A . yes native no no . . . 20032 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 SER 3 3 OG . 1 . 1 MET 11 11 C . . . . . . . . . . 20032 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GBAP _Entity.Sf_category entity _Entity.Sf_framecode GBAP _Entity.Entry_ID 20032 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GBAP _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 QNSPNIFGQWM _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'GBAP consists of 11 amino acid residues with a lactone linkage between the alpha-carboxyl group at the C-terminal Met11 and the gamma-hydroxyl group of Ser3.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1303.470 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID autoinducer 20032 1 pheromone 20032 1 quormone 20032 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 . GLN . 20032 1 2 . ASN . 20032 1 3 . SER . 20032 1 4 . PRO . 20032 1 5 . ASN . 20032 1 6 . ILE . 20032 1 7 . PHE . 20032 1 8 . GLY . 20032 1 9 . GLN . 20032 1 10 . TRP . 20032 1 11 . MET . 20032 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 . GLN 1 1 20032 1 . ASN 2 2 20032 1 . SER 3 3 20032 1 . PRO 4 4 20032 1 . ASN 5 5 20032 1 . ILE 6 6 20032 1 . PHE 7 7 20032 1 . GLY 8 8 20032 1 . GLN 9 9 20032 1 . TRP 10 10 20032 1 . MET 11 11 20032 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 20032 _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 $GBAP . 1351 organism . 'Enterococcus faecalis' 'Enterococcus faecalis' . . Bacteria . Enterococcus faecalis . . . . . . . . . . . . . . . . . . . . . 20032 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 20032 _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 $GBAP . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20032 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20032 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GBAP 'natural abundance' . . 1 $GBAP . . 1.5 . . mM . . . . 20032 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20032 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 20032 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 20032 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . pH 20032 1 temperature 283 . K 20032 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 20032 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 20032 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 20032 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 20032 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 20032 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 20032 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 20032 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 20032 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 20032 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 20032 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 20032 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20032 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 20032 _Software.ID 5 _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' . . 20032 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20032 5 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 20032 _Software.ID 6 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 20032 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 20032 6 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 20032 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 20032 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 500 . . . 20032 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 20032 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20032 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20032 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20032 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20032 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 20032 _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 water protons . . . . ppm 4.916 na direct 1.0 . . . . . . . . . 20032 1 N 15 water protons . . . . ppm 118.396 na indirect 0.10134 . . . . . . . . . 20032 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 20032 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D DQF-COSY' . . . 20032 1 2 '2D 1H-1H TOCSY' . . . 20032 1 3 '2D 1H-1H NOESY' . . . 20032 1 4 '2D 1H-15N HSQC' . . . 20032 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 GLN H H 1 8.316 . . 1 . . . . 1 GLN H . 20032 1 2 . 1 1 1 1 GLN HB2 H 1 2.281 . . 2 . . . . 1 GLN HB2 . 20032 1 3 . 1 1 1 1 GLN HB3 H 1 2.281 . . 2 . . . . 1 GLN HB3 . 20032 1 4 . 1 1 1 1 GLN HG2 H 1 1.283 . . 2 . . . . 1 GLN HG2 . 20032 1 5 . 1 1 1 1 GLN HG3 H 1 1.283 . . 2 . . . . 1 GLN HG3 . 20032 1 6 . 1 1 1 1 GLN N N 15 110.4 . . 1 . . . . 1 GLN N . 20032 1 7 . 1 1 2 2 ASN H H 1 8.132 . . 1 . . . . 2 ASN H . 20032 1 8 . 1 1 2 2 ASN HB2 H 1 3.627 . . 2 . . . . 2 ASN HB2 . 20032 1 9 . 1 1 2 2 ASN HB3 H 1 3.838 . . 2 . . . . 2 ASN HB3 . 20032 1 10 . 1 1 3 3 SER H H 1 8.670 . . 1 . . . . 3 SER H . 20032 1 11 . 1 1 3 3 SER HA H 1 4.710 . . 1 . . . . 3 SER HA . 20032 1 12 . 1 1 3 3 SER HB2 H 1 4.163 . . 2 . . . . 3 SER HB2 . 20032 1 13 . 1 1 3 3 SER HB3 H 1 4.163 . . 2 . . . . 3 SER HB3 . 20032 1 14 . 1 1 3 3 SER N N 15 117.0 . . 1 . . . . 3 SER N . 20032 1 15 . 1 1 4 4 PRO HA H 1 4.547 . . 1 . . . . 4 PRO HA . 20032 1 16 . 1 1 4 4 PRO HB2 H 1 1.742 . . 2 . . . . 4 PRO HB2 . 20032 1 17 . 1 1 4 4 PRO HB3 H 1 2.217 . . 2 . . . . 4 PRO HB3 . 20032 1 18 . 1 1 4 4 PRO HD2 H 1 3.524 . . 2 . . . . 4 PRO HD2 . 20032 1 19 . 1 1 4 4 PRO HD3 H 1 3.731 . . 2 . . . . 4 PRO HD3 . 20032 1 20 . 1 1 4 4 PRO HG2 H 1 1.910 . . 2 . . . . 4 PRO HG2 . 20032 1 21 . 1 1 4 4 PRO HG3 H 1 1.975 . . 2 . . . . 4 PRO HG3 . 20032 1 22 . 1 1 5 5 ASN HA H 1 4.463 . . 1 . . . . 5 ASN HA . 20032 1 23 . 1 1 5 5 ASN HB2 H 1 1.295 . . 2 . . . . 5 ASN HB2 . 20032 1 24 . 1 1 5 5 ASN HB3 H 1 2.293 . . 2 . . . . 5 ASN HB3 . 20032 1 25 . 1 1 5 5 ASN N N 15 119.2 . . 1 . . . . 5 ASN N . 20032 1 26 . 1 1 6 6 ILE H H 1 8.446 . . 1 . . . . 6 ILE H . 20032 1 27 . 1 1 6 6 ILE HA H 1 4.037 . . 1 . . . . 6 ILE HA . 20032 1 28 . 1 1 6 6 ILE HB H 1 1.654 . . 1 . . . . 6 ILE HB . 20032 1 29 . 1 1 6 6 ILE HG12 H 1 0.910 . . 2 . . . . 6 ILE HG12 . 20032 1 30 . 1 1 6 6 ILE HG13 H 1 1.256 . . 2 . . . . 6 ILE HG13 . 20032 1 31 . 1 1 6 6 ILE N N 15 126.2 . . 1 . . . . 6 ILE N . 20032 1 32 . 1 1 7 7 PHE HA H 1 4.269 . . 1 . . . . 7 PHE HA . 20032 1 33 . 1 1 7 7 PHE HB2 H 1 2.995 . . 2 . . . . 7 PHE HB2 . 20032 1 34 . 1 1 7 7 PHE HB3 H 1 3.308 . . 2 . . . . 7 PHE HB3 . 20032 1 35 . 1 1 7 7 PHE HD1 H 1 7.206 . . 3 . . . . 7 PHE HD1 . 20032 1 36 . 1 1 7 7 PHE HD2 H 1 7.206 . . 3 . . . . 7 PHE HD2 . 20032 1 37 . 1 1 7 7 PHE HE1 H 1 7.311 . . 3 . . . . 7 PHE HE1 . 20032 1 38 . 1 1 7 7 PHE HE2 H 1 7.311 . . 3 . . . . 7 PHE HE2 . 20032 1 39 . 1 1 7 7 PHE HZ H 1 7.255 . . 1 . . . . 7 PHE HZ . 20032 1 40 . 1 1 7 7 PHE N N 15 125.5 . . 1 . . . . 7 PHE N . 20032 1 41 . 1 1 8 8 GLY H H 1 7.957 . . 1 . . . . 8 GLY H . 20032 1 42 . 1 1 8 8 GLY HA2 H 1 3.519 . . 2 . . . . 8 GLY HA2 . 20032 1 43 . 1 1 8 8 GLY HA3 H 1 4.100 . . 2 . . . . 8 GLY HA3 . 20032 1 44 . 1 1 8 8 GLY N N 15 106.2 . . 1 . . . . 8 GLY N . 20032 1 45 . 1 1 9 9 GLN H H 1 7.659 . . 1 . . . . 9 GLN H . 20032 1 46 . 1 1 9 9 GLN HA H 1 4.462 . . 1 . . . . 9 GLN HA . 20032 1 47 . 1 1 9 9 GLN HB2 H 1 1.877 . . 2 . . . . 9 GLN HB2 . 20032 1 48 . 1 1 9 9 GLN HB3 H 1 2.006 . . 2 . . . . 9 GLN HB3 . 20032 1 49 . 1 1 9 9 GLN HG2 H 1 2.187 . . 2 . . . . 9 GLN HG2 . 20032 1 50 . 1 1 9 9 GLN HG3 H 1 2.248 . . 2 . . . . 9 GLN HG3 . 20032 1 51 . 1 1 9 9 GLN N N 15 119.6 . . 1 . . . . 9 GLN N . 20032 1 52 . 1 1 10 10 TRP H H 1 8.683 . . 1 . . . . 10 TRP H . 20032 1 53 . 1 1 10 10 TRP HA H 1 4.561 . . 1 . . . . 10 TRP HA . 20032 1 54 . 1 1 10 10 TRP HB2 H 1 3.106 . . 2 . . . . 10 TRP HB2 . 20032 1 55 . 1 1 10 10 TRP HB3 H 1 3.217 . . 2 . . . . 10 TRP HB3 . 20032 1 56 . 1 1 10 10 TRP HD1 H 1 7.260 . . 1 . . . . 10 TRP HD1 . 20032 1 57 . 1 1 10 10 TRP HE1 H 1 10.15 . . 1 . . . . 10 TRP HE1 . 20032 1 58 . 1 1 10 10 TRP HE3 H 1 7.748 . . 1 . . . . 10 TRP HE3 . 20032 1 59 . 1 1 10 10 TRP HH2 H 1 7.165 . . 1 . . . . 10 TRP HH2 . 20032 1 60 . 1 1 10 10 TRP HZ2 H 1 7.458 . . 1 . . . . 10 TRP HZ2 . 20032 1 61 . 1 1 10 10 TRP HZ3 H 1 7.230 . . 1 . . . . 10 TRP HZ3 . 20032 1 62 . 1 1 10 10 TRP N N 15 124.1 . . 1 . . . . 10 TRP N . 20032 1 63 . 1 1 10 10 TRP NE1 N 15 129.2 . . 1 . . . . 10 TRP NE1 . 20032 1 64 . 1 1 11 11 MET H H 1 8.637 . . 1 . . . . 11 MET H . 20032 1 65 . 1 1 11 11 MET HA H 1 4.549 . . 1 . . . . 11 MET HA . 20032 1 66 . 1 1 11 11 MET HB2 H 1 1.995 . . 2 . . . . 11 MET HB2 . 20032 1 67 . 1 1 11 11 MET HB3 H 1 2.194 . . 2 . . . . 11 MET HB3 . 20032 1 68 . 1 1 11 11 MET HG2 H 1 2.423 . . 2 . . . . 11 MET HG2 . 20032 1 69 . 1 1 11 11 MET HG3 H 1 2.573 . . 2 . . . . 11 MET HG3 . 20032 1 70 . 1 1 11 11 MET N N 15 124.3 . . 1 . . . . 11 MET N . 20032 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 20032 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 100 _Conformer_stat_list.Conformer_submitted_total_num 10 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'lowest energy' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20032 _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 'energy minimization' 'CNS (energy minimization was performed in the presence of the ester bond)' . . 20032 1 'torsion angle dynamics' 'CYANA (distance restraints were used to mimick the ester bond)' . . 20032 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 . 20032 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 20032 _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 . _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 . _Constraint_stat_list.RDC_tot_num . _Constraint_stat_list.Dihedral_angle_tot_num 8 _Constraint_stat_list.Protein_dihedral_angle_tot_num 8 _Constraint_stat_list.NA_dihedral_angle_tot_num . _Constraint_stat_list.NOE_intraresidue_tot_num . _Constraint_stat_list.NOE_sequential_tot_num . _Constraint_stat_list.NOE_medium_range_tot_num . _Constraint_stat_list.NOE_long_range_tot_num . _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 8 _Constraint_stat_list.Protein_psi_angle_tot_num 0 _Constraint_stat_list.Protein_chi_one_angle_tot_num 0 _Constraint_stat_list.Protein_other_angle_tot_num 0 _Constraint_stat_list.Protein_ambig_dihedral_tot_num 0 _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_stat_list_ens.Constraint_stats_not_available _Constraint_stat_list_ens.Dist_constraint_violation_max _Constraint_stat_list_ens.Upper_dist_constr_violat_max _Constraint_stat_list_ens.Lower_dist_constr_violat_max _Constraint_stat_list_ens.Dist_constraint_violation_avg _Constraint_stat_list_ens.All_dist_rmsd _Constraint_stat_list_ens.All_dist_rmsd_err _Constraint_stat_list_ens.Intraresidue_dist_rmsd _Constraint_stat_list_ens.Intraresidue_dist_rmsd_err _Constraint_stat_list_ens.Sequential_dist_rmsd _Constraint_stat_list_ens.Sequential_dist_rmsd_err _Constraint_stat_list_ens.Short_range_dist_rmsd _Constraint_stat_list_ens.Short_range_dist_rmsd_err _Constraint_stat_list_ens.Long_range_dist_rmsd _Constraint_stat_list_ens.Long_range_dist_rmsd_err _Constraint_stat_list_ens.Unamb_intermol_dist_rmsd _Constraint_stat_list_ens.Unamb_intermol_dist_rmsd_err _Constraint_stat_list_ens.Amb_intermol_dist_rmsd _Constraint_stat_list_ens.Amb_intermol_dist_rmsd_err _Constraint_stat_list_ens.Amb_intramol_dist_rmsd _Constraint_stat_list_ens.Amb_intramol_dist_rmsd_err _Constraint_stat_list_ens.Hydrogen_bond_rmsd _Constraint_stat_list_ens.Hydrogen_bond_rmsd_err _Constraint_stat_list_ens.Dihedral_const_stat_calc_meth _Constraint_stat_list_ens.Dihedral_const_violat_max _Constraint_stat_list_ens.Dihedral_const_violat_avg _Constraint_stat_list_ens.Dihedral_angle_rmsd _Constraint_stat_list_ens.Dihedral_angle_rmsd_err _Constraint_stat_list_ens.Dipolar_1H_1H_rmsd _Constraint_stat_list_ens.Dipolar_1H_1H_rmsd_err _Constraint_stat_list_ens.Dipolar_1H_15N_rmsd _Constraint_stat_list_ens.Dipolar_1H_15N_rmsd_err _Constraint_stat_list_ens.Dipolar_1H_13C_rmsd _Constraint_stat_list_ens.Dipolar_1H_13C_rmsd_err _Constraint_stat_list_ens.Dipolar_13C_13C_rmsd _Constraint_stat_list_ens.Dipolar_13C_13C_rmsd_err _Constraint_stat_list_ens.Entry_ID _Constraint_stat_list_ens.Constraint_stat_list_ID no . . . . 0.141 . . . . . . . . . . . . . . . . . . . 0 0 . . . . . . . . . 20032 1 stop_ loop_ _Constraint_stat_list_rep.Constraint_stats_not_available _Constraint_stat_list_rep.Dist_constraint_viol_max _Constraint_stat_list_rep.Upper_dist_constr_violat_max _Constraint_stat_list_rep.Lower_dist_constr_violat_max _Constraint_stat_list_rep.Dist_Constraint_violation_avg _Constraint_stat_list_rep.Intraresidue_dist_rmsd _Constraint_stat_list_rep.Intraresidue_dist_rmsd_err _Constraint_stat_list_rep.Sequential_dist_rmsd _Constraint_stat_list_rep.Sequential_dist_rmsd_err _Constraint_stat_list_rep.Short_range_dist_rmsd _Constraint_stat_list_rep.Short_range_dist_rmsd_err _Constraint_stat_list_rep.Long_range_dist_rmsd _Constraint_stat_list_rep.Long_range_dist_rmsd_err _Constraint_stat_list_rep.Unamb_intermol_dist_rmsd _Constraint_stat_list_rep.Unamb_intermol_dist_rmsd_err _Constraint_stat_list_rep.Amb_intermol_dist_rmsd _Constraint_stat_list_rep.Amb_intermol_dist_rmsd_err _Constraint_stat_list_rep.Amb_intramol_dist_rmsd _Constraint_stat_list_rep.Amb_intramol_dist_rmsd_err _Constraint_stat_list_rep.Hydrogen_bond_rmsd _Constraint_stat_list_rep.Hydrogen_bond_rmsd_err _Constraint_stat_list_rep.Dihedral_angle_rmsd _Constraint_stat_list_rep.Dihedral_angle_rmsd_err _Constraint_stat_list_rep.Dipolar_1H_1H_rmsd _Constraint_stat_list_rep.Dipolar_1H_1H_rmsd_err _Constraint_stat_list_rep.Dipolar_1H_13C_rmsd _Constraint_stat_list_rep.Dipolar_1H_13C_rmsd_err _Constraint_stat_list_rep.Dipolar_1H_15N_rmsd _Constraint_stat_list_rep.Dipolar_1H_15N_rmsd_err _Constraint_stat_list_rep.Dipolar_13C_13C_rmsd _Constraint_stat_list_rep.Dipolar_13C_13C_rmsd_err _Constraint_stat_list_rep.Entry_ID _Constraint_stat_list_rep.Constraint_stat_list_ID no . . . . . . . . . . . . . . . . . . . . 0 . . . . . . . . . 20032 1 stop_ 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 . gbap_caliba+ester.upl 5 $CYANA . . distance . . . 20032 1 . ester.lol 5 $CYANA . . distance . . . 20032 1 . gbap.aco 5 $CYANA . . 'protein dihedral angle' . . . 20032 1 . gbap_caliba+ester4+0.5.tbl 6 $CNS . . distance . . . 20032 1 . gbap_aco6.tbl 6 $CNS . . 'protein dihedral angle' . . . 20032 1 stop_ save_