data_18699 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18699 _Entry.Title ; DIMERIC PIL-E G-QUADRUPLEX DNA FROM NEISSERIA GONORRHOEAE, N STRUCTURES ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-31 _Entry.Accession_date 2012-08-31 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'VARIATION, DNA, SOLUTION NMR' _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 V. Kuryavyi . . . 18699 2 D. Patel . J. . 18699 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' . 18699 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '5'-END STACKED DIMER' . 18699 'ALL-PARALLEL QUADRUPLEX' . 18699 G-TETRAD . 18699 'PILIN ANTIGE' . 18699 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18699 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 134 18699 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 . . 2013-02-18 2012-08-31 update BMRB 'update entry citation' 18699 1 . . 2012-11-02 2012-08-31 original author 'original release' 18699 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LXV 'BMRB Entry Tracking System' 18699 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 18699 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23085077 _Citation.Full_citation . _Citation.Title "RecA-binding pilE G4 sequence essential for pilin antigenic variation forms monomeric and 5' end-stacked dimeric parallel G-quadruplexes." _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 20 _Citation.Journal_issue 12 _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 2090 _Citation.Page_last 2102 _Citation.Year 2012 _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 Vitaly Kuryavyi . . . 18699 1 2 Laty Cahoon . A. . 18699 1 3 'H. Steven' Seifert . . . 18699 1 4 Dinshaw Patel . J. . 18699 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18699 _Assembly.ID 1 _Assembly.Name 'DIMERIC PIL-E G-QUADRUPLEX DNA' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'di_PIL-E, chain 1' 1 $di_PIL-E A . yes native no no . . . 18699 1 2 'di_PIL-E, chain 2' 1 $di_PIL-E B . yes native no no . . . 18699 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_di_PIL-E _Entity.Sf_category entity _Entity.Sf_framecode di_PIL-E _Entity.Entry_ID 18699 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-D(*GP*GP*GP*TP*GP*GP*GP*TP*TP*GP*GP*GP*TP*GP*GP _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GGGTGGGTTGGGTGGG _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 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5122.327 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . 18699 1 2 . DG . 18699 1 3 . DG . 18699 1 4 . DT . 18699 1 5 . DG . 18699 1 6 . DG . 18699 1 7 . DG . 18699 1 8 . DT . 18699 1 9 . DT . 18699 1 10 . DG . 18699 1 11 . DG . 18699 1 12 . DG . 18699 1 13 . DT . 18699 1 14 . DG . 18699 1 15 . DG . 18699 1 16 . DG . 18699 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 18699 1 . DG 2 2 18699 1 . DG 3 3 18699 1 . DT 4 4 18699 1 . DG 5 5 18699 1 . DG 6 6 18699 1 . DG 7 7 18699 1 . DT 8 8 18699 1 . DT 9 9 18699 1 . DG 10 10 18699 1 . DG 11 11 18699 1 . DG 12 12 18699 1 . DT 13 13 18699 1 . DG 14 14 18699 1 . DG 15 15 18699 1 . DG 16 16 18699 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 18699 _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 $di_PIL-E . 485 organism . 'Neisseria Gonorrhoeae' 'Neisseria Gonorrhoeae' . . Bacteria . Neisseria Gonorrhoeae . . . . . . . . . . . . . . . . . . . . . 18699 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 18699 _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 $di_PIL-E . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . n/a . . . . . . 18699 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18699 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '100 mM NaCl, 5mM NaPi buffer, pH 6.8 at 25deg C' _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 di_PIL-E 'natural abundance' . . 1 $di_PIL-E . . . 0.3 3.5 mM . . . . 18699 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18699 1 3 'sodium phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 18699 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18699 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18699 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18699 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '100 mM NaCl, 5mM NaPi, pH 6.8' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 di_PIL-E 'natural abundance' . . 1 $di_PIL-E . . . 0.3 3.5 mM . . . . 18699 2 2 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 18699 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18699 2 4 'sodium phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 18699 2 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 18699 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.105 . M 18699 1 pH 6.8 . pH 18699 1 pressure 1 . atm 18699 1 temperature 298 . K 18699 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 18699 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.851 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'BRUNGER, SCHWIETERS, KUSZEWSKI, TJ' . . 18699 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18699 1 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 18699 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18699 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 18699 _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 . . . 18699 1 2 spectrometer_2 Bruker Avance . 800 . . . 18699 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 18699 _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 '1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18699 1 2 '1H-15N JRHMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18699 1 3 '1H-15N HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18699 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18699 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18699 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18699 1 7 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18699 1 8 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18699 1 9 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18699 1 10 '1H-31P COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18699 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 18699 _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 4.75 internal direct 1.0 . . . . . . . . . 18699 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 18699 _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 '1H-1H NOESY' . . . 18699 1 3 '1H-15N HMBC' . . . 18699 1 5 '2D 1H-1H NOESY' . . . 18699 1 6 '2D 1H-1H TOCSY' . . . 18699 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 11.58 . . . . . . A 1 DG H1 . 18699 1 2 . 1 1 1 1 DG H1' H 1 6.032 . . . . . . A 1 DG H1' . 18699 1 3 . 1 1 1 1 DG H2' H 1 2.477 . . . . . . A 1 DG H2' . 18699 1 4 . 1 1 1 1 DG H2'' H 1 2.93 . . . . . . A 1 DG H2'' . 18699 1 5 . 1 1 1 1 DG H3' H 1 4.902 . . . . . . A 1 DG H3' . 18699 1 6 . 1 1 1 1 DG H4' H 1 4.541 . . . . . . A 1 DG H4' . 18699 1 7 . 1 1 1 1 DG H5' H 1 3.985 . . 2 . . . A 1 DG H5' . 18699 1 8 . 1 1 1 1 DG H5'' H 1 4.296 . . 2 . . . A 1 DG H5'' . 18699 1 9 . 1 1 1 1 DG H8 H 1 7.818 . . . . . . A 1 DG H8 . 18699 1 10 . 1 1 2 2 DG H1 H 1 11.39 . . . . . . A 2 DG H1 . 18699 1 11 . 1 1 2 2 DG H1' H 1 6.014 . . . . . . A 2 DG H1' . 18699 1 12 . 1 1 2 2 DG H2' H 1 2.761 . . . . . . A 2 DG H2' . 18699 1 13 . 1 1 2 2 DG H2'' H 1 2.638 . . . . . . A 2 DG H2'' . 18699 1 14 . 1 1 2 2 DG H3' H 1 5.036 . . . . . . A 2 DG H3' . 18699 1 15 . 1 1 2 2 DG H4' H 1 4.542 . . . . . . A 2 DG H4' . 18699 1 16 . 1 1 2 2 DG H8 H 1 7.626 . . . . . . A 2 DG H8 . 18699 1 17 . 1 1 3 3 DG H1 H 1 10.75 . . . . . . A 3 DG H1 . 18699 1 18 . 1 1 3 3 DG H1' H 1 6.372 . . . . . . A 3 DG H1' . 18699 1 19 . 1 1 3 3 DG H2' H 1 2.481 . . . . . . A 3 DG H2' . 18699 1 20 . 1 1 3 3 DG H2'' H 1 2.497 . . . . . . A 3 DG H2'' . 18699 1 21 . 1 1 3 3 DG H3' H 1 5.082 . . . . . . A 3 DG H3' . 18699 1 22 . 1 1 3 3 DG H4' H 1 4.644 . . . . . . A 3 DG H4' . 18699 1 23 . 1 1 3 3 DG H5' H 1 4.247 . . 2 . . . A 3 DG H5' . 18699 1 24 . 1 1 3 3 DG H5'' H 1 4.346 . . 2 . . . A 3 DG H5'' . 18699 1 25 . 1 1 3 3 DG H8 H 1 7.788 . . . . . . A 3 DG H8 . 18699 1 26 . 1 1 4 4 DT H1' H 1 6.53 . . . . . . A 4 DT H1' . 18699 1 27 . 1 1 4 4 DT H2' H 1 2.477 . . . . . . A 4 DT H2' . 18699 1 28 . 1 1 4 4 DT H2'' H 1 2.734 . . . . . . A 4 DT H2'' . 18699 1 29 . 1 1 4 4 DT H3' H 1 5.09 . . . . . . A 4 DT H3' . 18699 1 30 . 1 1 4 4 DT H4' H 1 4.584 . . . . . . A 4 DT H4' . 18699 1 31 . 1 1 4 4 DT H6 H 1 7.84 . . . . . . A 4 DT H6 . 18699 1 32 . 1 1 4 4 DT H71 H 1 1.977 . . . . . . A 4 DT H7 . 18699 1 33 . 1 1 4 4 DT H72 H 1 1.977 . . . . . . A 4 DT H7 . 18699 1 34 . 1 1 4 4 DT H73 H 1 1.977 . . . . . . A 4 DT H7 . 18699 1 35 . 1 1 5 5 DG H1 H 1 11.26 . . . . . . A 5 DG H1 . 18699 1 36 . 1 1 5 5 DG H1' H 1 6.172 . . . . . . A 5 DG H1' . 18699 1 37 . 1 1 5 5 DG H2' H 1 2.756 . . . . . . A 5 DG H2' . 18699 1 38 . 1 1 5 5 DG H2'' H 1 2.142 . . . . . . A 5 DG H2'' . 18699 1 39 . 1 1 5 5 DG H3' H 1 5.151 . . . . . . A 5 DG H3' . 18699 1 40 . 1 1 5 5 DG H4' H 1 4.524 . . . . . . A 5 DG H4' . 18699 1 41 . 1 1 5 5 DG H5' H 1 4.24 . . 2 . . . A 5 DG H5' . 18699 1 42 . 1 1 5 5 DG H5'' H 1 4.331 . . 2 . . . A 5 DG H5'' . 18699 1 43 . 1 1 5 5 DG H8 H 1 7.835 . . . . . . A 5 DG H8 . 18699 1 44 . 1 1 6 6 DG H1 H 1 11.26 . . . . . . A 6 DG H1 . 18699 1 45 . 1 1 6 6 DG H1' H 1 6.053 . . . . . . A 6 DG H1' . 18699 1 46 . 1 1 6 6 DG H2' H 1 2.584 . . . . . . A 6 DG H2' . 18699 1 47 . 1 1 6 6 DG H2'' H 1 2.732 . . . . . . A 6 DG H2'' . 18699 1 48 . 1 1 6 6 DG H3' H 1 5.033 . . . . . . A 6 DG H3' . 18699 1 49 . 1 1 6 6 DG H4' H 1 4.52 . . . . . . A 6 DG H4' . 18699 1 50 . 1 1 6 6 DG H8 H 1 7.725 . . . . . . A 6 DG H8 . 18699 1 51 . 1 1 7 7 DG H1 H 1 11.05 . . . . . . A 7 DG H1 . 18699 1 52 . 1 1 7 7 DG H1' H 1 6.128 . . . . . . A 7 DG H1' . 18699 1 53 . 1 1 7 7 DG H2' H 1 2.418 . . . . . . A 7 DG H2' . 18699 1 54 . 1 1 7 7 DG H2'' H 1 2.66 . . . . . . A 7 DG H2'' . 18699 1 55 . 1 1 7 7 DG H3' H 1 4.921 . . . . . . A 7 DG H3' . 18699 1 56 . 1 1 7 7 DG H4' H 1 4.249 . . . . . . A 7 DG H4' . 18699 1 57 . 1 1 7 7 DG H8 H 1 7.764 . . . . . . A 7 DG H8 . 18699 1 58 . 1 1 8 8 DT H1' H 1 6.435 . . . . . . A 8 DT H1' . 18699 1 59 . 1 1 8 8 DT H2' H 1 2.35 . . . . . . A 8 DT H2' . 18699 1 60 . 1 1 8 8 DT H2'' H 1 2.585 . . . . . . A 8 DT H2'' . 18699 1 61 . 1 1 8 8 DT H3' H 1 4.656 . . . . . . A 8 DT H3' . 18699 1 62 . 1 1 8 8 DT H4' H 1 4.427 . . . . . . A 8 DT H4' . 18699 1 63 . 1 1 8 8 DT H5' H 1 4.015 . . 2 . . . A 8 DT H5' . 18699 1 64 . 1 1 8 8 DT H5'' H 1 4.155 . . 2 . . . A 8 DT H5'' . 18699 1 65 . 1 1 8 8 DT H6 H 1 7.76 . . . . . . A 8 DT H6 . 18699 1 66 . 1 1 8 8 DT H71 H 1 1.91 . . . . . . A 8 DT H7 . 18699 1 67 . 1 1 8 8 DT H72 H 1 1.91 . . . . . . A 8 DT H7 . 18699 1 68 . 1 1 8 8 DT H73 H 1 1.91 . . . . . . A 8 DT H7 . 18699 1 69 . 1 1 9 9 DT H1' H 1 6.548 . . . . . . A 9 DT H1' . 18699 1 70 . 1 1 9 9 DT H2' H 1 2.636 . . . . . . A 9 DT H2' . 18699 1 71 . 1 1 9 9 DT H2'' H 1 2.718 . . . . . . A 9 DT H2'' . 18699 1 72 . 1 1 9 9 DT H3' H 1 5.007 . . . . . . A 9 DT H3' . 18699 1 73 . 1 1 9 9 DT H4' H 1 4.472 . . . . . . A 9 DT H4' . 18699 1 74 . 1 1 9 9 DT H5'' H 1 4.228 . . 2 . . . A 9 DT H5'' . 18699 1 75 . 1 1 9 9 DT H6 H 1 7.82 . . . . . . A 9 DT H6 . 18699 1 76 . 1 1 9 9 DT H71 H 1 2.043 . . . . . . A 9 DT H7 . 18699 1 77 . 1 1 9 9 DT H72 H 1 2.043 . . . . . . A 9 DT H7 . 18699 1 78 . 1 1 9 9 DT H73 H 1 2.043 . . . . . . A 9 DT H7 . 18699 1 79 . 1 1 10 10 DG H1 H 1 11.58 . . . . . . A 10 DG H1 . 18699 1 80 . 1 1 10 10 DG H1' H 1 6.115 . . . . . . A 10 DG H1' . 18699 1 81 . 1 1 10 10 DG H2' H 1 2.715 . . . . . . A 10 DG H2' . 18699 1 82 . 1 1 10 10 DG H2'' H 1 2.215 . . . . . . A 10 DG H2'' . 18699 1 83 . 1 1 10 10 DG H3' H 1 5.000 . . . . . . A 10 DG H3' . 18699 1 84 . 1 1 10 10 DG H4' H 1 4.471 . . . . . . A 10 DG H4' . 18699 1 85 . 1 1 10 10 DG H5' H 1 4.341 . . 2 . . . A 10 DG H5' . 18699 1 86 . 1 1 10 10 DG H5'' H 1 4.343 . . 2 . . . A 10 DG H5'' . 18699 1 87 . 1 1 10 10 DG H8 H 1 7.759 . . . . . . A 10 DG H8 . 18699 1 88 . 1 1 11 11 DG H1 H 1 11.96 . . . . . . A 11 DG H1 . 18699 1 89 . 1 1 11 11 DG H1' H 1 6.099 . . . . . . A 11 DG H1' . 18699 1 90 . 1 1 11 11 DG H2' H 1 2.947 . . . . . . A 11 DG H2' . 18699 1 91 . 1 1 11 11 DG H2'' H 1 2.95 . . . . . . A 11 DG H2'' . 18699 1 92 . 1 1 11 11 DG H3' H 1 5.042 . . . . . . A 11 DG H3' . 18699 1 93 . 1 1 11 11 DG H4' H 1 4.57 . . . . . . A 11 DG H4' . 18699 1 94 . 1 1 11 11 DG H8 H 1 7.63 . . . . . . A 11 DG H8 . 18699 1 95 . 1 1 12 12 DG H1 H 1 10.88 . . . . . . A 12 DG H1 . 18699 1 96 . 1 1 12 12 DG H1' H 1 6.328 . . . . . . A 12 DG H1' . 18699 1 97 . 1 1 12 12 DG H2' H 1 2.456 . . . . . . A 12 DG H2' . 18699 1 98 . 1 1 12 12 DG H2'' H 1 2.695 . . . . . . A 12 DG H2'' . 18699 1 99 . 1 1 12 12 DG H3' H 1 5.106 . . . . . . A 12 DG H3' . 18699 1 100 . 1 1 12 12 DG H4' H 1 4.564 . . . . . . A 12 DG H4' . 18699 1 101 . 1 1 12 12 DG H8 H 1 7.801 . . . . . . A 12 DG H8 . 18699 1 102 . 1 1 13 13 DT H1' H 1 6.507 . . . . . . A 13 DT H1' . 18699 1 103 . 1 1 13 13 DT H2' H 1 2.488 . . . . . . A 13 DT H2' . 18699 1 104 . 1 1 13 13 DT H2'' H 1 2.736 . . . . . . A 13 DT H2'' . 18699 1 105 . 1 1 13 13 DT H3' H 1 5.089 . . . . . . A 13 DT H3' . 18699 1 106 . 1 1 13 13 DT H4' H 1 4.538 . . . . . . A 13 DT H4' . 18699 1 107 . 1 1 13 13 DT H6 H 1 7.815 . . . . . . A 13 DT H6 . 18699 1 108 . 1 1 13 13 DT H71 H 1 1.977 . . . . . . A 13 DT H7 . 18699 1 109 . 1 1 13 13 DT H72 H 1 1.977 . . . . . . A 13 DT H7 . 18699 1 110 . 1 1 13 13 DT H73 H 1 1.977 . . . . . . A 13 DT H7 . 18699 1 111 . 1 1 14 14 DG H1 H 1 11.13 . . . . . . A 14 DG H1 . 18699 1 112 . 1 1 14 14 DG H1' H 1 6.206 . . . . . . A 14 DG H1' . 18699 1 113 . 1 1 14 14 DG H2' H 1 2.226 . . . . . . A 14 DG H2' . 18699 1 114 . 1 1 14 14 DG H2'' H 1 2.78 . . . . . . A 14 DG H2'' . 18699 1 115 . 1 1 14 14 DG H3' H 1 5.134 . . . . . . A 14 DG H3' . 18699 1 116 . 1 1 14 14 DG H4' H 1 4.55 . . . . . . A 14 DG H4' . 18699 1 117 . 1 1 14 14 DG H5' H 1 4.33 . . 2 . . . A 14 DG H5' . 18699 1 118 . 1 1 14 14 DG H5'' H 1 4.31 . . 2 . . . A 14 DG H5'' . 18699 1 119 . 1 1 14 14 DG H8 H 1 7.865 . . . . . . A 14 DG H8 . 18699 1 120 . 1 1 15 15 DG H1' H 1 6.307 . . . . . . A 15 DG H1' . 18699 1 121 . 1 1 15 15 DG H2' H 1 3.049 . . . . . . A 15 DG H2' . 18699 1 122 . 1 1 15 15 DG H2'' H 1 2.833 . . . . . . A 15 DG H2'' . 18699 1 123 . 1 1 15 15 DG H3' H 1 5.122 . . . . . . A 15 DG H3' . 18699 1 124 . 1 1 15 15 DG H4' H 1 4.608 . . . . . . A 15 DG H4' . 18699 1 125 . 1 1 15 15 DG H5' H 1 4.24 . . 2 . . . A 15 DG H5' . 18699 1 126 . 1 1 15 15 DG H5'' H 1 4.415 . . 2 . . . A 15 DG H5'' . 18699 1 127 . 1 1 15 15 DG H8 H 1 8.172 . . . . . . A 15 DG H8 . 18699 1 128 . 1 1 16 16 DG H1 H 1 10.95 . . . . . . A 16 DG H1 . 18699 1 129 . 1 1 16 16 DG H1' H 1 6.128 . . . . . . A 16 DG H1' . 18699 1 130 . 1 1 16 16 DG H2' H 1 2.245 . . . . . . A 16 DG H2' . 18699 1 131 . 1 1 16 16 DG H2'' H 1 2.408 . . . . . . A 16 DG H2'' . 18699 1 132 . 1 1 16 16 DG H3' H 1 4.667 . . . . . . A 16 DG H3' . 18699 1 133 . 1 1 16 16 DG H4' H 1 4.255 . . . . . . A 16 DG H4' . 18699 1 134 . 1 1 16 16 DG H8 H 1 7.563 . . . . . . A 16 DG H8 . 18699 1 stop_ save_