data_4550 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4550 _Entry.Title ; NMR structure of the palindromic DNA decamer d(GCGTTAACGC)2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-08-20 _Entry.Accession_date 1999-12-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 J. Smith . A. . 4550 2 V. Tsui . T. . 4550 3 W. Chazin . J. . 4550 4 D. Case . A. . 4550 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4550 coupling_constants 1 4550 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 83 4550 'coupling constants' 18 4550 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 . . 2010-07-14 1999-08-20 update BMRB 'update DNA residue label to two-letter code' 4550 1 . . 2006-02-17 1999-08-20 original author 'original release' 4550 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1CQO 'BMRB Entry Tracking System' 4550 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4550 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMR Structure of the Palindromic DNA Decamer d(GCGTTAACGC)2' _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 J. Smith . A. . 4550 1 2 V. Tsui . T. . 4550 1 3 W. Chazin . J. . 4550 1 4 D. Case . A. . 4550 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID B-DNA 4550 1 'double helix' 4550 1 'HPA 1' 4550 1 'restriction site' 4550 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DNA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DNA _Assembly.Entry_ID 4550 _Assembly.ID 1 _Assembly.Name 5'-D(*GP*CP*GP*TP*TP*AP*AP*CP*GP*C)-3' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 4550 1 stop_ 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 'strand 1' 1 $DNA . . . native . . 1 . . 4550 1 2 'strand 2' 1 $DNA . . . native . . 1 . . 4550 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1CQO . . . . . . 4550 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 5'-D(*GP*CP*GP*TP*TP*AP*AP*CP*GP*C)-3' abbreviation 4550 1 5'-D(*GP*CP*GP*TP*TP*AP*AP*CP*GP*C)-3' system 4550 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA _Entity.Sf_category entity _Entity.Sf_framecode DNA _Entity.Entry_ID 4550 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-d(*GP*CP*GP*TP*TP*AP*AP*CP*GP*C)-3' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GCGTTAACGC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 5'-d(*GP*CP*GP*TP*TP*AP*AP*CP*GP*C)-3' abbreviation 4550 1 5'-d(*GP*CP*GP*TP*TP*AP*AP*CP*GP*C)-3' common 4550 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 . DG . 4550 1 2 . DC . 4550 1 3 . DG . 4550 1 4 . DT . 4550 1 5 . DT . 4550 1 6 . DA . 4550 1 7 . DA . 4550 1 8 . DC . 4550 1 9 . DG . 4550 1 10 . DC . 4550 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 . DG 1 1 4550 1 . DC 2 2 4550 1 . DG 3 3 4550 1 . DT 4 4 4550 1 . DT 5 5 4550 1 . DA 6 6 4550 1 . DA 7 7 4550 1 . DC 8 8 4550 1 . DG 9 9 4550 1 . DC 10 10 4550 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 4550 _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 $DNA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'No known natural source.' . . 4550 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 4550 _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 $DNA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4550 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4550 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 5'-d(*GP*CP*GP*TP*TP*AP*AP*CP*GP*C)-3' . . . 1 $DNA . . 2 . . mM . . . . 4550 1 2 Na3PO4 . . . . . . . 20 . . mM . . . . 4550 1 3 NaCl . . . . . . . 50 . . mM . . . . 4550 1 4 NaN3 . . . . . . . 0.1 . . % . . . . 4550 1 5 D2O . . . . . . . 99.9 . . % . . . . 4550 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4550 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 5'-d(*GP*CP*GP*TP*TP*AP*AP*CP*GP*C)-3' . . . 1 $DNA . . 2 . . mM . . . . 4550 2 2 Na3PO4 . . . . . . . 20 . . mM . . . . 4550 2 3 NaCl . . . . . . . 50 . . mM . . . . 4550 2 4 NaN3 . . . . . . . 0.1 . . % . . . . 4550 2 5 D2O . . . . . . . 95 . . % . . . . 4550 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4550 _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' 70 . mM 4550 1 pH 7 . pH 4550 1 pressure 1 . atm 4550 1 temperature 300 . K 4550 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4550 _Software.ID 1 _Software.Name FELIX _Software.Version 95 _Software.Details 'Molecular Simulations, Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 4550 1 stop_ save_ save_NAB _Software.Sf_category software _Software.Sf_framecode NAB _Software.Entry_ID 4550 _Software.ID 2 _Software.Name NAB _Software.Version 2.1 _Software.Details 'Macke, et. al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 4550 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 4550 _Software.ID 3 _Software.Name AMBER _Software.Version 5.0 _Software.Details 'Pearlman, et. al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'refinement, iterative matrix relaxation' 4550 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4550 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4550 _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 NMR_spectrometer Bruker AMX . 500 . . . 4550 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 4550 _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 DQF-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4550 1 2 E-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4550 1 3 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4550 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4550 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 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 $NMR_spectrometer _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 . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4550 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name E-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 $NMR_spectrometer _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 . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4550 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 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 $NMR_spectrometer _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 . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4550 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 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 $NMR_spectrometer _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 . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref _Chem_shift_reference.Entry_ID 4550 _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 H2O protons . . . . . . . . 1.0 . . . 1 $entry_citation . . 1 $entry_citation 4550 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4550 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref _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 $sample_1 . 4550 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 DG H1' H 1 5.989 . . . . . . . . . . . 4550 1 2 . 1 1 1 1 DG H2'' H 1 2.797 . . . . . . . . . . . 4550 1 3 . 1 1 1 1 DG H2' H 1 2.608 . . . . . . . . . . . 4550 1 4 . 1 1 1 1 DG H3' H 1 4.855 . . . . . . . . . . . 4550 1 5 . 1 1 1 1 DG H4' H 1 4.258 . . . . . . . . . . . 4550 1 6 . 1 1 1 1 DG H5'' H 1 3.715 . . . . . . . . . . . 4550 1 7 . 1 1 1 1 DG H5' H 1 3.715 . . . . . . . . . . . 4550 1 8 . 1 1 1 1 DG H8 H 1 7.952 . . . . . . . . . . . 4550 1 9 . 1 1 2 2 DC H1' H 1 5.760 . . . . . . . . . . . 4550 1 10 . 1 1 2 2 DC H2'' H 1 2.482 . . . . . . . . . . . 4550 1 11 . 1 1 2 2 DC H2' H 1 2.161 . . . . . . . . . . . 4550 1 12 . 1 1 2 2 DC H3' H 1 4.889 . . . . . . . . . . . 4550 1 13 . 1 1 2 2 DC H4' H 1 4.226 . . . . . . . . . . . 4550 1 14 . 1 1 2 2 DC H5 H 1 5.395 . . . . . . . . . . . 4550 1 15 . 1 1 2 2 DC H6 H 1 7.416 . . . . . . . . . . . 4550 1 16 . 1 1 3 3 DG H1' H 1 6.046 . . . . . . . . . . . 4550 1 17 . 1 1 3 3 DG H2'' H 1 2.828 . . . . . . . . . . . 4550 1 18 . 1 1 3 3 DG H2' H 1 2.673 . . . . . . . . . . . 4550 1 19 . 1 1 3 3 DG H3' H 1 5.004 . . . . . . . . . . . 4550 1 20 . 1 1 3 3 DG H4' H 1 4.416 . . . . . . . . . . . 4550 1 21 . 1 1 3 3 DG H5'' H 1 4.091 . . . . . . . . . . . 4550 1 22 . 1 1 3 3 DG H5' H 1 4.151 . . . . . . . . . . . 4550 1 23 . 1 1 3 3 DG H8 H 1 7.935 . . . . . . . . . . . 4550 1 24 . 1 1 4 4 DT H1' H 1 5.995 . . . . . . . . . . . 4550 1 25 . 1 1 4 4 DT H2'' H 1 2.531 . . . . . . . . . . . 4550 1 26 . 1 1 4 4 DT H2' H 1 2.043 . . . . . . . . . . . 4550 1 27 . 1 1 4 4 DT H3' H 1 4.849 . . . . . . . . . . . 4550 1 28 . 1 1 4 4 DT H4' H 1 4.231 . . . . . . . . . . . 4550 1 29 . 1 1 4 4 DT H5'' H 1 4.168 . . . . . . . . . . . 4550 1 30 . 1 1 4 4 DT H5' H 1 4.291 . . . . . . . . . . . 4550 1 31 . 1 1 4 4 DT H6 H 1 7.247 . . . . . . . . . . . 4550 1 32 . 1 1 4 4 DT H71 H 1 1.466 . . . . . . . . . . . 4550 1 33 . 1 1 4 4 DT H72 H 1 1.466 . . . . . . . . . . . 4550 1 34 . 1 1 4 4 DT H73 H 1 1.466 . . . . . . . . . . . 4550 1 35 . 1 1 5 5 DT H1' H 1 5.668 . . . . . . . . . . . 4550 1 36 . 1 1 5 5 DT H2'' H 1 2.381 . . . . . . . . . . . 4550 1 37 . 1 1 5 5 DT H2' H 1 2.010 . . . . . . . . . . . 4550 1 38 . 1 1 5 5 DT H3' H 1 4.872 . . . . . . . . . . . 4550 1 39 . 1 1 5 5 DT H4' H 1 4.101 . . . . . . . . . . . 4550 1 40 . 1 1 5 5 DT H6 H 1 7.339 . . . . . . . . . . . 4550 1 41 . 1 1 5 5 DT H71 H 1 1.688 . . . . . . . . . . . 4550 1 42 . 1 1 5 5 DT H72 H 1 1.688 . . . . . . . . . . . 4550 1 43 . 1 1 5 5 DT H73 H 1 1.688 . . . . . . . . . . . 4550 1 44 . 1 1 6 6 DA H1' H 1 5.880 . . . . . . . . . . . 4550 1 45 . 1 1 6 6 DA H2 H 1 6.915 . . . . . . . . . . . 4550 1 46 . 1 1 6 6 DA H2'' H 1 2.885 . . . . . . . . . . . 4550 1 47 . 1 1 6 6 DA H2' H 1 2.743 . . . . . . . . . . . 4550 1 48 . 1 1 6 6 DA H3' H 1 5.044 . . . . . . . . . . . 4550 1 49 . 1 1 6 6 DA H4' H 1 4.409 . . . . . . . . . . . 4550 1 50 . 1 1 6 6 DA H5'' H 1 4.094 . . . . . . . . . . . 4550 1 51 . 1 1 6 6 DA H5' H 1 4.144 . . . . . . . . . . . 4550 1 52 . 1 1 6 6 DA H8 H 1 8.264 . . . . . . . . . . . 4550 1 53 . 1 1 7 7 DA H1' H 1 6.052 . . . . . . . . . . . 4550 1 54 . 1 1 7 7 DA H2 H 1 7.593 . . . . . . . . . . . 4550 1 55 . 1 1 7 7 DA H2'' H 1 2.787 . . . . . . . . . . . 4550 1 56 . 1 1 7 7 DA H2' H 1 2.572 . . . . . . . . . . . 4550 1 57 . 1 1 7 7 DA H3' H 1 4.998 . . . . . . . . . . . 4550 1 58 . 1 1 7 7 DA H4' H 1 4.438 . . . . . . . . . . . 4550 1 59 . 1 1 7 7 DA H8 H 1 8.103 . . . . . . . . . . . 4550 1 60 . 1 1 8 8 DC H1' H 1 5.554 . . . . . . . . . . . 4550 1 61 . 1 1 8 8 DC H2'' H 1 2.258 . . . . . . . . . . . 4550 1 62 . 1 1 8 8 DC H2' H 1 1.831 . . . . . . . . . . . 4550 1 63 . 1 1 8 8 DC H3' H 1 4.757 . . . . . . . . . . . 4550 1 64 . 1 1 8 8 DC H4' H 1 4.111 . . . . . . . . . . . 4550 1 65 . 1 1 8 8 DC H5 H 1 5.178 . . . . . . . . . . . 4550 1 66 . 1 1 8 8 DC H5'' H 1 4.098 . . . . . . . . . . . 4550 1 67 . 1 1 8 8 DC H5' H 1 4.227 . . . . . . . . . . . 4550 1 68 . 1 1 8 8 DC H6 H 1 7.156 . . . . . . . . . . . 4550 1 69 . 1 1 9 9 DG H1' H 1 5.932 . . . . . . . . . . . 4550 1 70 . 1 1 9 9 DG H2'' H 1 2.706 . . . . . . . . . . . 4550 1 71 . 1 1 9 9 DG H2' H 1 2.580 . . . . . . . . . . . 4550 1 72 . 1 1 9 9 DG H3' H 1 4.952 . . . . . . . . . . . 4550 1 73 . 1 1 9 9 DG H4' H 1 4.338 . . . . . . . . . . . 4550 1 74 . 1 1 9 9 DG H5'' H 1 4.091 . . . . . . . . . . . 4550 1 75 . 1 1 9 9 DG H5' H 1 4.013 . . . . . . . . . . . 4550 1 76 . 1 1 9 9 DG H8 H 1 7.837 . . . . . . . . . . . 4550 1 77 . 1 1 10 10 DC H1' H 1 6.178 . . . . . . . . . . . 4550 1 78 . 1 1 10 10 DC H2' H 1 2.183 . . . . . . . . . . . 4550 1 79 . 1 1 10 10 DC H2'' H 1 2.183 . . . . . . . . . . . 4550 1 80 . 1 1 10 10 DC H3' H 1 4.494 . . . . . . . . . . . 4550 1 81 . 1 1 10 10 DC H4' H 1 4.045 . . . . . . . . . . . 4550 1 82 . 1 1 10 10 DC H5 H 1 5.431 . . . . . . . . . . . 4550 1 83 . 1 1 10 10 DC H6 H 1 7.433 . . . . . . . . . . . 4550 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants _Coupling_constant_list.Entry_ID 4550 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4550 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 J1'-2' . 1 1 1 1 DG H1' . . . . 1 1 1 1 DG H2' . . . 9.1 . . . . . . . . . . . . . . 4550 1 2 J1'-2' . 1 1 2 2 DC H1' . . . . 1 1 2 2 DC H2' . . . 9.3 . . . . . . . . . . . . . . 4550 1 3 J1'-2' . 1 1 3 3 DG H1' . . . . 1 1 3 3 DG H2' . . . 9.5 . . . . . . . . . . . . . . 4550 1 4 J1'-2' . 1 1 4 4 DT H1' . . . . 1 1 4 4 DT H2' . . . 8.7 . . . . . . . . . . . . . . 4550 1 5 J1'-2' . 1 1 5 5 DT H1' . . . . 1 1 5 5 DT H2' . . . 9.0 . . . . . . . . . . . . . . 4550 1 6 J1'-2' . 1 1 6 6 DA H1' . . . . 1 1 6 6 DA H2' . . . 9.5 . . . . . . . . . . . . . . 4550 1 7 J1'-2' . 1 1 7 7 DA H1' . . . . 1 1 7 7 DA H2' . . . 9.2 . . . . . . . . . . . . . . 4550 1 8 J1'-2' . 1 1 8 8 DC H1' . . . . 1 1 8 8 DC H2' . . . 8.1 . . . . . . . . . . . . . . 4550 1 9 J1'-2' . 1 1 9 9 DG H1' . . . . 1 1 9 9 DG H2' . . . 8.8 . . . . . . . . . . . . . . 4550 1 10 J1'-2'' . 1 1 1 1 DG H1' . . . . 1 1 1 1 DG H2'' . . . 5.8 . . . . . . . . . . . . . . 4550 1 11 J1'-2'' . 1 1 2 2 DC H1' . . . . 1 1 2 2 DC H2'' . . . 5.5 . . . . . . . . . . . . . . 4550 1 12 J1'-2'' . 1 1 3 3 DG H1' . . . . 1 1 3 3 DG H2'' . . . 5.6 . . . . . . . . . . . . . . 4550 1 13 J1'-2'' . 1 1 4 4 DT H1' . . . . 1 1 4 4 DT H2'' . . . 6.4 . . . . . . . . . . . . . . 4550 1 14 J1'-2'' . 1 1 5 5 DT H1' . . . . 1 1 5 5 DT H2'' . . . 6.4 . . . . . . . . . . . . . . 4550 1 15 J1'-2'' . 1 1 6 6 DA H1' . . . . 1 1 6 6 DA H2'' . . . 5.5 . . . . . . . . . . . . . . 4550 1 16 J1'-2'' . 1 1 7 7 DA H1' . . . . 1 1 7 7 DA H2'' . . . 5.8 . . . . . . . . . . . . . . 4550 1 17 J1'-2'' . 1 1 8 8 DC H1' . . . . 1 1 8 8 DC H2'' . . . 6.3 . . . . . . . . . . . . . . 4550 1 18 J1'-2'' . 1 1 9 9 DG H1' . . . . 1 1 9 9 DG H2'' . . . 6.2 . . . . . . . . . . . . . . 4550 1 stop_ save_