data_20026 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20026 _Entry.Title ; Mutagenesis and nuclear magnetic resonance analyses of the fusion peptide of Helicoverpa armigera single nucleocapsid nucleopolyhedrovirus F protein ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2008-06-26 _Entry.Accession_date 2008-06-26 _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 Y. Tan N. . . 20026 2 L. Jiang . . . 20026 3 M.L. Wang . . . 20026 4 F.F. Yin . . . 20026 5 F. Deng . . . 20026 6 M.L. Liu . . . 20026 7 Z.H. Hu . . . 20026 8 H.L. Wang . . . 20026 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' . 20026 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'fusion peptide' . 20026 HearNPV . 20026 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20026 conformer_family_coord_set 1 20026 representative_conformer 1 20026 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 137 20026 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 2008-06-26 update BMRB 'Complete natural source information' 20026 2 . . 2010-06-03 2008-06-26 update BMRB 'edit entity/assembly name' 20026 1 . . 2008-09-10 2008-06-26 original author 'original release' 20026 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 20026 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18524820 _Citation.Full_citation . _Citation.Title 'Mutagenesis and nuclear magnetic resonance analyses of the fusion peptide of Helicoverpa armigera single nucleocapsid nucleopolyhedrovirus F protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Virol.' _Citation.Journal_name_full . _Citation.Journal_volume 82 _Citation.Journal_issue 16 _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 8138 _Citation.Page_last 8148 _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 Y. Tan N. . . 20026 1 2 L. Jiang . . . 20026 1 3 M.L. Wang . . . 20026 1 4 F.F. Yin . . . 20026 1 5 F. Deng . . . 20026 1 6 M.L. Liu . . . 20026 1 7 Z.H. Hu . . . 20026 1 8 H.L. Wang . . . 20026 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20026 _Assembly.ID 1 _Assembly.Name 'F protein' _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 'F protein' 1 $entity A . yes native no no . . . 20026 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 20026 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'F protein' _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 ; NIGLNFVGSVDKFLFGVMDA ; _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 20 _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 2144.487 _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 BAG74706 . "copia-like envelope protein [Helicoverpa armigera NPV NNg1]" . . . . . 100.00 677 100.00 100.00 7.59e-04 . . . . 20026 1 2 no GB AAG53876 . "unknown [Helicoverpa armigera nucleopolyhedrovirus G4]" . . . . . 100.00 677 100.00 100.00 7.74e-04 . . . . 20026 1 3 no GB AAK96377 . "envelope protein [Helicoverpa armigera nucleopolyhedrovirus]" . . . . . 100.00 677 100.00 100.00 7.59e-04 . . . . 20026 1 4 no GB AAL56143 . "ORF137 [Helicoverpa zea single nucleopolyhedrovirus]" . . . . . 100.00 677 100.00 100.00 7.74e-04 . . . . 20026 1 5 no GB ABI35801 . "fusion protein [Ectropis obliqua nucleopolyhedrovirus]" . . . . . 80.00 676 100.00 100.00 1.49e+00 . . . . 20026 1 6 no GB AEN04056 . "hypothetical protein [Helicoverpa armigera NPV strain Australia]" . . . . . 100.00 677 100.00 100.00 7.89e-04 . . . . 20026 1 7 no REF NP_075202 . "hypothetical protein HanGV4gp134 [Helicoverpa armigera nucleopolyhedrovirus G4]" . . . . . 100.00 677 100.00 100.00 7.74e-04 . . . . 20026 1 8 no REF NP_203690 . "envelope protein [Helicoverpa armigera nucleopolyhedrovirus]" . . . . . 100.00 677 100.00 100.00 7.59e-04 . . . . 20026 1 9 no REF NP_542760 . "ORF137 [Helicoverpa zea single nucleopolyhedrovirus]" . . . . . 100.00 677 100.00 100.00 7.74e-04 . . . . 20026 1 10 no REF YP_002274064 . "copia-like envelope protein [Helicoverpa armigera NPV NNg1]" . . . . . 100.00 677 100.00 100.00 7.59e-04 . . . . 20026 1 11 no REF YP_009051827 . "ORF136 [Helicoverpa SNPV AC53]" . . . . . 100.00 677 100.00 100.00 7.74e-04 . . . . 20026 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 . ASN . 20026 1 2 . ILE . 20026 1 3 . GLY . 20026 1 4 . LEU . 20026 1 5 . ASN . 20026 1 6 . PHE . 20026 1 7 . VAL . 20026 1 8 . GLY . 20026 1 9 . SER . 20026 1 10 . VAL . 20026 1 11 . ASP . 20026 1 12 . LYS . 20026 1 13 . PHE . 20026 1 14 . LEU . 20026 1 15 . PHE . 20026 1 16 . GLY . 20026 1 17 . VAL . 20026 1 18 . MET . 20026 1 19 . ASP . 20026 1 20 . ALA . 20026 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 . ASN 1 1 20026 1 . ILE 2 2 20026 1 . GLY 3 3 20026 1 . LEU 4 4 20026 1 . ASN 5 5 20026 1 . PHE 6 6 20026 1 . VAL 7 7 20026 1 . GLY 8 8 20026 1 . SER 9 9 20026 1 . VAL 10 10 20026 1 . ASP 11 11 20026 1 . LYS 12 12 20026 1 . PHE 13 13 20026 1 . LEU 14 14 20026 1 . PHE 15 15 20026 1 . GLY 16 16 20026 1 . VAL 17 17 20026 1 . MET 18 18 20026 1 . ASP 19 19 20026 1 . ALA 20 20 20026 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 20026 _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 . 29058 organism . 'Helicoverpa armigera' 'cotton bollworm' . . Eukaryota Metazoa Helicoverpa armigera . . . . . . . . . . . . . . . . . . . . . 20026 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 20026 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20026 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20026 _Sample.ID 1 _Sample.Type micelle _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 entity 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 20026 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 20026 1 3 SDS '[U-100% 2H]' . . . . . . 200 . . mM . . . . 20026 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 20026 _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 5.0 . pH 20026 1 pressure 1 . atm 20026 1 temperature 300 . K 20026 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 20026 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 20026 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20026 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 20026 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 20026 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20026 2 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 20026 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 20026 _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 . 600 . . . 20026 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 20026 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20026 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20026 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 20026 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 20026 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 20026 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 20026 1 2 '2D 1H-1H TOCSY' . . . 20026 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 $XEASY . . 20026 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 ASN HA H 1 4.469 0.020 . 1 . . . . 1 ASN HA . 20026 1 2 . 1 1 1 1 ASN HB2 H 1 2.996 0.020 . 2 . . . . 1 ASN HB2 . 20026 1 3 . 1 1 1 1 ASN HB3 H 1 3.058 0.020 . 2 . . . . 1 ASN HB3 . 20026 1 4 . 1 1 1 1 ASN HD21 H 1 6.901 0.020 . 2 . . . . 1 ASN HD21 . 20026 1 5 . 1 1 1 1 ASN HD22 H 1 7.653 0.020 . 2 . . . . 1 ASN HD22 . 20026 1 6 . 1 1 2 2 ILE H H 1 8.520 0.020 . 1 . . . . 2 ILE H . 20026 1 7 . 1 1 2 2 ILE HA H 1 4.191 0.020 . 1 . . . . 2 ILE HA . 20026 1 8 . 1 1 2 2 ILE HB H 1 1.949 0.020 . 1 . . . . 2 ILE HB . 20026 1 9 . 1 1 2 2 ILE HD11 H 1 0.906 0.020 . 1 . . . . 2 ILE HD1 . 20026 1 10 . 1 1 2 2 ILE HD12 H 1 0.906 0.020 . 1 . . . . 2 ILE HD1 . 20026 1 11 . 1 1 2 2 ILE HD13 H 1 0.906 0.020 . 1 . . . . 2 ILE HD1 . 20026 1 12 . 1 1 2 2 ILE HG12 H 1 1.263 0.020 . 2 . . . . 2 ILE HG12 . 20026 1 13 . 1 1 2 2 ILE HG13 H 1 1.580 0.020 . 2 . . . . 2 ILE HG13 . 20026 1 14 . 1 1 2 2 ILE HG21 H 1 0.970 0.020 . 1 . . . . 2 ILE HG2 . 20026 1 15 . 1 1 2 2 ILE HG22 H 1 0.970 0.020 . 1 . . . . 2 ILE HG2 . 20026 1 16 . 1 1 2 2 ILE HG23 H 1 0.970 0.020 . 1 . . . . 2 ILE HG2 . 20026 1 17 . 1 1 3 3 GLY H H 1 8.167 0.020 . 1 . . . . 3 GLY H . 20026 1 18 . 1 1 3 3 GLY HA2 H 1 3.943 0.020 . 2 . . . . 3 GLY HA2 . 20026 1 19 . 1 1 3 3 GLY HA3 H 1 3.943 0.020 . 2 . . . . 3 GLY HA3 . 20026 1 20 . 1 1 4 4 LEU H H 1 7.709 0.020 . 1 . . . . 4 LEU H . 20026 1 21 . 1 1 4 4 LEU HA H 1 4.269 0.020 . 1 . . . . 4 LEU HA . 20026 1 22 . 1 1 4 4 LEU HB2 H 1 1.508 0.020 . 2 . . . . 4 LEU HB2 . 20026 1 23 . 1 1 4 4 LEU HB3 H 1 1.635 0.020 . 2 . . . . 4 LEU HB3 . 20026 1 24 . 1 1 4 4 LEU HD11 H 1 0.896 0.020 . 2 . . . . 4 LEU HD1 . 20026 1 25 . 1 1 4 4 LEU HD12 H 1 0.896 0.020 . 2 . . . . 4 LEU HD1 . 20026 1 26 . 1 1 4 4 LEU HD13 H 1 0.896 0.020 . 2 . . . . 4 LEU HD1 . 20026 1 27 . 1 1 4 4 LEU HD21 H 1 0.938 0.020 . 2 . . . . 4 LEU HD2 . 20026 1 28 . 1 1 4 4 LEU HD22 H 1 0.938 0.020 . 2 . . . . 4 LEU HD2 . 20026 1 29 . 1 1 4 4 LEU HD23 H 1 0.938 0.020 . 2 . . . . 4 LEU HD2 . 20026 1 30 . 1 1 5 5 ASN H H 1 8.363 0.020 . 1 . . . . 5 ASN H . 20026 1 31 . 1 1 5 5 ASN HA H 1 4.603 0.020 . 1 . . . . 5 ASN HA . 20026 1 32 . 1 1 5 5 ASN HB2 H 1 2.883 0.020 . 2 . . . . 5 ASN HB2 . 20026 1 33 . 1 1 5 5 ASN HB3 H 1 2.824 0.020 . 2 . . . . 5 ASN HB3 . 20026 1 34 . 1 1 5 5 ASN HD21 H 1 6.872 0.020 . 2 . . . . 5 ASN HD21 . 20026 1 35 . 1 1 5 5 ASN HD22 H 1 7.554 0.020 . 2 . . . . 5 ASN HD22 . 20026 1 36 . 1 1 6 6 PHE H H 1 8.099 0.020 . 1 . . . . 6 PHE H . 20026 1 37 . 1 1 6 6 PHE HA H 1 4.457 0.020 . 1 . . . . 6 PHE HA . 20026 1 38 . 1 1 6 6 PHE HB2 H 1 3.179 0.020 . 2 . . . . 6 PHE HB2 . 20026 1 39 . 1 1 6 6 PHE HB3 H 1 3.232 0.020 . 2 . . . . 6 PHE HB3 . 20026 1 40 . 1 1 6 6 PHE HD1 H 1 7.222 0.020 . 1 . . . . 6 PHE HD1 . 20026 1 41 . 1 1 6 6 PHE HD2 H 1 7.222 0.020 . 1 . . . . 6 PHE HD2 . 20026 1 42 . 1 1 6 6 PHE HE1 H 1 7.115 0.020 . 1 . . . . 6 PHE HE1 . 20026 1 43 . 1 1 6 6 PHE HE2 H 1 7.115 0.020 . 1 . . . . 6 PHE HE2 . 20026 1 44 . 1 1 7 7 VAL H H 1 7.840 0.020 . 1 . . . . 7 VAL H . 20026 1 45 . 1 1 7 7 VAL HA H 1 3.514 0.020 . 1 . . . . 7 VAL HA . 20026 1 46 . 1 1 7 7 VAL HB H 1 2.103 0.020 . 1 . . . . 7 VAL HB . 20026 1 47 . 1 1 7 7 VAL HG11 H 1 0.945 0.020 . 2 . . . . 7 VAL HG1 . 20026 1 48 . 1 1 7 7 VAL HG12 H 1 0.945 0.020 . 2 . . . . 7 VAL HG1 . 20026 1 49 . 1 1 7 7 VAL HG13 H 1 0.945 0.020 . 2 . . . . 7 VAL HG1 . 20026 1 50 . 1 1 7 7 VAL HG21 H 1 0.979 0.020 . 2 . . . . 7 VAL HG2 . 20026 1 51 . 1 1 7 7 VAL HG22 H 1 0.979 0.020 . 2 . . . . 7 VAL HG2 . 20026 1 52 . 1 1 7 7 VAL HG23 H 1 0.979 0.020 . 2 . . . . 7 VAL HG2 . 20026 1 53 . 1 1 8 8 GLY H H 1 8.148 0.020 . 1 . . . . 8 GLY H . 20026 1 54 . 1 1 8 8 GLY HA2 H 1 3.985 0.020 . 2 . . . . 8 GLY HA2 . 20026 1 55 . 1 1 8 8 GLY HA3 H 1 3.985 0.020 . 2 . . . . 8 GLY HA3 . 20026 1 56 . 1 1 9 9 SER H H 1 7.939 0.020 . 1 . . . . 9 SER H . 20026 1 57 . 1 1 9 9 SER HA H 1 4.364 0.020 . 1 . . . . 9 SER HA . 20026 1 58 . 1 1 9 9 SER HB2 H 1 3.902 0.020 . 2 . . . . 9 SER HB2 . 20026 1 59 . 1 1 9 9 SER HB3 H 1 4.016 0.020 . 2 . . . . 9 SER HB3 . 20026 1 60 . 1 1 10 10 VAL H H 1 8.089 0.020 . 1 . . . . 10 VAL H . 20026 1 61 . 1 1 10 10 VAL HA H 1 3.719 0.020 . 1 . . . . 10 VAL HA . 20026 1 62 . 1 1 10 10 VAL HB H 1 2.189 0.020 . 1 . . . . 10 VAL HB . 20026 1 63 . 1 1 10 10 VAL HG11 H 1 0.946 0.020 . 2 . . . . 10 VAL HG1 . 20026 1 64 . 1 1 10 10 VAL HG12 H 1 0.946 0.020 . 2 . . . . 10 VAL HG1 . 20026 1 65 . 1 1 10 10 VAL HG13 H 1 0.946 0.020 . 2 . . . . 10 VAL HG1 . 20026 1 66 . 1 1 10 10 VAL HG21 H 1 0.880 0.020 . 2 . . . . 10 VAL HG2 . 20026 1 67 . 1 1 10 10 VAL HG22 H 1 0.880 0.020 . 2 . . . . 10 VAL HG2 . 20026 1 68 . 1 1 10 10 VAL HG23 H 1 0.880 0.020 . 2 . . . . 10 VAL HG2 . 20026 1 69 . 1 1 11 11 ASP H H 1 8.527 0.020 . 1 . . . . 11 ASP H . 20026 1 70 . 1 1 11 11 ASP HA H 1 4.315 0.020 . 1 . . . . 11 ASP HA . 20026 1 71 . 1 1 11 11 ASP HB2 H 1 2.904 0.020 . 2 . . . . 11 ASP HB2 . 20026 1 72 . 1 1 11 11 ASP HB3 H 1 2.904 0.020 . 2 . . . . 11 ASP HB3 . 20026 1 73 . 1 1 12 12 LYS H H 1 7.851 0.020 . 1 . . . . 12 LYS H . 20026 1 74 . 1 1 12 12 LYS HA H 1 4.037 0.020 . 1 . . . . 12 LYS HA . 20026 1 75 . 1 1 12 12 LYS HB2 H 1 1.898 0.020 . 2 . . . . 12 LYS HB2 . 20026 1 76 . 1 1 12 12 LYS HB3 H 1 1.898 0.020 . 2 . . . . 12 LYS HB3 . 20026 1 77 . 1 1 12 12 LYS HD2 H 1 1.658 0.020 . 2 . . . . 12 LYS HD2 . 20026 1 78 . 1 1 12 12 LYS HD3 H 1 1.658 0.020 . 2 . . . . 12 LYS HD3 . 20026 1 79 . 1 1 12 12 LYS HE2 H 1 2.948 0.020 . 2 . . . . 12 LYS HE2 . 20026 1 80 . 1 1 12 12 LYS HE3 H 1 2.948 0.020 . 2 . . . . 12 LYS HE3 . 20026 1 81 . 1 1 12 12 LYS HG2 H 1 1.380 0.020 . 2 . . . . 12 LYS HG2 . 20026 1 82 . 1 1 12 12 LYS HG3 H 1 1.487 0.020 . 2 . . . . 12 LYS HG3 . 20026 1 83 . 1 1 12 12 LYS HZ1 H 1 7.433 0.020 . 1 . . . . 12 LYS HZ1 . 20026 1 84 . 1 1 12 12 LYS HZ2 H 1 7.433 0.020 . 1 . . . . 12 LYS HZ2 . 20026 1 85 . 1 1 12 12 LYS HZ3 H 1 7.433 0.020 . 1 . . . . 12 LYS HZ3 . 20026 1 86 . 1 1 13 13 PHE H H 1 7.922 0.020 . 1 . . . . 13 PHE H . 20026 1 87 . 1 1 13 13 PHE HA H 1 4.366 0.020 . 1 . . . . 13 PHE HA . 20026 1 88 . 1 1 13 13 PHE HB2 H 1 3.180 0.020 . 2 . . . . 13 PHE HB2 . 20026 1 89 . 1 1 13 13 PHE HB3 H 1 3.219 0.020 . 2 . . . . 13 PHE HB3 . 20026 1 90 . 1 1 13 13 PHE HD1 H 1 7.198 0.020 . 1 . . . . 13 PHE HD1 . 20026 1 91 . 1 1 13 13 PHE HD2 H 1 7.198 0.020 . 1 . . . . 13 PHE HD2 . 20026 1 92 . 1 1 13 13 PHE HE1 H 1 7.105 0.020 . 1 . . . . 13 PHE HE1 . 20026 1 93 . 1 1 13 13 PHE HE2 H 1 7.105 0.020 . 1 . . . . 13 PHE HE2 . 20026 1 94 . 1 1 14 14 LEU H H 1 8.414 0.020 . 1 . . . . 14 LEU H . 20026 1 95 . 1 1 14 14 LEU HA H 1 3.908 0.020 . 1 . . . . 14 LEU HA . 20026 1 96 . 1 1 14 14 LEU HB2 H 1 1.290 0.020 . 2 . . . . 14 LEU HB2 . 20026 1 97 . 1 1 14 14 LEU HB3 H 1 1.673 0.020 . 2 . . . . 14 LEU HB3 . 20026 1 98 . 1 1 14 14 LEU HD11 H 1 0.836 0.020 . 2 . . . . 14 LEU HD1 . 20026 1 99 . 1 1 14 14 LEU HD12 H 1 0.836 0.020 . 2 . . . . 14 LEU HD1 . 20026 1 100 . 1 1 14 14 LEU HD13 H 1 0.836 0.020 . 2 . . . . 14 LEU HD1 . 20026 1 101 . 1 1 14 14 LEU HD21 H 1 0.859 0.020 . 2 . . . . 14 LEU HD2 . 20026 1 102 . 1 1 14 14 LEU HD22 H 1 0.859 0.020 . 2 . . . . 14 LEU HD2 . 20026 1 103 . 1 1 14 14 LEU HD23 H 1 0.859 0.020 . 2 . . . . 14 LEU HD2 . 20026 1 104 . 1 1 14 14 LEU HG H 1 1.761 0.020 . 1 . . . . 14 LEU HG . 20026 1 105 . 1 1 15 15 PHE H H 1 8.173 0.020 . 1 . . . . 15 PHE H . 20026 1 106 . 1 1 15 15 PHE HA H 1 4.390 0.020 . 1 . . . . 15 PHE HA . 20026 1 107 . 1 1 15 15 PHE HB2 H 1 3.193 0.020 . 2 . . . . 15 PHE HB2 . 20026 1 108 . 1 1 15 15 PHE HB3 H 1 3.092 0.020 . 2 . . . . 15 PHE HB3 . 20026 1 109 . 1 1 15 15 PHE HD1 H 1 7.301 0.020 . 1 . . . . 15 PHE HD1 . 20026 1 110 . 1 1 15 15 PHE HD2 H 1 7.301 0.020 . 1 . . . . 15 PHE HD2 . 20026 1 111 . 1 1 16 16 GLY H H 1 7.850 0.020 . 1 . . . . 16 GLY H . 20026 1 112 . 1 1 16 16 GLY HA2 H 1 3.942 0.020 . 2 . . . . 16 GLY HA2 . 20026 1 113 . 1 1 16 16 GLY HA3 H 1 3.942 0.020 . 2 . . . . 16 GLY HA3 . 20026 1 114 . 1 1 17 17 VAL H H 1 7.624 0.020 . 1 . . . . 17 VAL H . 20026 1 115 . 1 1 17 17 VAL HA H 1 3.936 0.020 . 1 . . . . 17 VAL HA . 20026 1 116 . 1 1 17 17 VAL HB H 1 2.032 0.020 . 1 . . . . 17 VAL HB . 20026 1 117 . 1 1 17 17 VAL HG11 H 1 0.850 0.020 . 2 . . . . 17 VAL HG1 . 20026 1 118 . 1 1 17 17 VAL HG12 H 1 0.850 0.020 . 2 . . . . 17 VAL HG1 . 20026 1 119 . 1 1 17 17 VAL HG13 H 1 0.850 0.020 . 2 . . . . 17 VAL HG1 . 20026 1 120 . 1 1 17 17 VAL HG21 H 1 0.826 0.020 . 2 . . . . 17 VAL HG2 . 20026 1 121 . 1 1 17 17 VAL HG22 H 1 0.826 0.020 . 2 . . . . 17 VAL HG2 . 20026 1 122 . 1 1 17 17 VAL HG23 H 1 0.826 0.020 . 2 . . . . 17 VAL HG2 . 20026 1 123 . 1 1 18 18 MET H H 1 7.887 0.020 . 1 . . . . 18 MET H . 20026 1 124 . 1 1 18 18 MET HA H 1 4.322 0.020 . 1 . . . . 18 MET HA . 20026 1 125 . 1 1 18 18 MET HB2 H 1 1.998 0.020 . 2 . . . . 18 MET HB2 . 20026 1 126 . 1 1 18 18 MET HB3 H 1 2.088 0.020 . 2 . . . . 18 MET HB3 . 20026 1 127 . 1 1 18 18 MET HG2 H 1 2.419 0.020 . 2 . . . . 18 MET HG2 . 20026 1 128 . 1 1 18 18 MET HG3 H 1 2.527 0.020 . 2 . . . . 18 MET HG3 . 20026 1 129 . 1 1 19 19 ASP H H 1 7.901 0.020 . 1 . . . . 19 ASP H . 20026 1 130 . 1 1 19 19 ASP HA H 1 4.665 0.020 . 1 . . . . 19 ASP HA . 20026 1 131 . 1 1 19 19 ASP HB2 H 1 2.694 0.020 . 2 . . . . 19 ASP HB2 . 20026 1 132 . 1 1 19 19 ASP HB3 H 1 2.902 0.020 . 2 . . . . 19 ASP HB3 . 20026 1 133 . 1 1 20 20 ALA H H 1 7.750 0.020 . 1 . . . . 20 ALA H . 20026 1 134 . 1 1 20 20 ALA HA H 1 4.245 0.020 . 1 . . . . 20 ALA HA . 20026 1 135 . 1 1 20 20 ALA HB1 H 1 1.349 0.020 . 1 . . . . 20 ALA HB . 20026 1 136 . 1 1 20 20 ALA HB2 H 1 1.349 0.020 . 1 . . . . 20 ALA HB . 20026 1 137 . 1 1 20 20 ALA HB3 H 1 1.349 0.020 . 1 . . . . 20 ALA HB . 20026 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 20026 _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 20 _Conformer_stat_list.Conformer_selection_criteria 'target function' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'closest to the average' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_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 20026 _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' . . . 20026 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 . 20026 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 20026 _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 'TORSION ANGLE DYNAMICS' . 20026 1 stop_ save_