data_15898 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15898 _Entry.Title ; H1, C13, 31P chemical shifts of dGCGAAAGC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-07-29 _Entry.Accession_date 2008-07-29 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _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 Guillaume Santini . P.H. . 15898 2 Jean Cognet . A.H. . 15898 3 Duanxiang Xu . . . 15898 4 Kiran Singarapu . K. . 15898 5 Catherine 'Herve du Penhoat' . . . 15898 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15898 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 42 15898 '1H chemical shifts' 72 15898 '31P chemical shifts' 7 15898 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 2008-07-29 update BMRB 'update DNA residue label to two-letter code' 15898 1 . . 2009-05-18 2008-07-29 original author 'original release' 15898 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K71 . 15898 RCSB 100756 . 15898 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15898 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19374420 _Citation.Full_citation . _Citation.Title 'Nucleic Acid Folding Determined by Mesoscale Modeling and NMR Spectroscopy: Solution Structure of d(GCGAAAGC)' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Phys. Chem. B' _Citation.Journal_name_full 'The Journal of Physical Chemistry B' _Citation.Journal_volume 113 _Citation.Journal_issue 19 _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 6881 _Citation.Page_last 6893 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Guillaume Santini . P.H. . 15898 1 2 Jean Cognet . A.H. . 15898 1 3 Duanxiang Xu . . . 15898 1 4 Kiran Singarapu . K. . 15898 1 5 Catherine 'Herve du Penhoat' . . . 15898 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Biopolymer Chain Elasticity approach' 15898 1 'DNA hairpin' 15898 1 'molecular dynamics' 15898 1 'NMR nucleic acid structure' 15898 1 'sheared base pair' 15898 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15898 _Assembly.ID 1 _Assembly.Name 'DNA GAAA tetraloop' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 2443.6 _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 'chain A' 1 $dGCGAAAGC A . yes native yes no . . . 15898 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID unknown 15898 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dGCGAAAGC _Entity.Sf_category entity _Entity.Sf_framecode dGCGAAAGC _Entity.Entry_ID 15898 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name dGCGAAAGC _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 GCGAAAGC _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 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'DNA GNRA hairpin' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2443.6 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID unknown 15898 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 . 15898 1 2 . DC . 15898 1 3 . DG . 15898 1 4 . DA . 15898 1 5 . DA . 15898 1 6 . DA . 15898 1 7 . DG . 15898 1 8 . DC . 15898 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 15898 1 . DC 2 2 15898 1 . DG 3 3 15898 1 . DA 4 4 15898 1 . DA 5 5 15898 1 . DA 6 6 15898 1 . DG 7 7 15898 1 . DC 8 8 15898 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 15898 _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 $dGCGAAAGC . 10843 organism . 'bacteriophage G4 single-stranded DNA' 'phage G4' . . Viruses . Microvirus 'Enterobacteria phage G4 sensu lato' . . . . . . . . . . . . . . . . . . . . . 15898 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 15898 _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 $dGCGAAAGC . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15898 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15898 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 10 mM sodium phosphate buffer pH 6.8, 50 mM Na Cl, 5 micromolar EDTA, 2.5 micromolar NaN3 ; _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 dGCGAAAGC 'natural abundance' . . 1 $dGCGAAAGC . . 4 . . mM . . . . 15898 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 15898 1 3 'sodium azide' 'natural abundance' . . . . . . 0.0025 . . mM . . . . 15898 1 4 EDTA 'natural abundance' . . . . . . 0.005 . . mM . . . . 15898 1 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 15898 1 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 15898 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15898 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 10 mM sodium phosphate buffer pH 6.8, 50 mM Na Cl, 5 micromolar EDTA, 2.5 micromolar NaN3 ; _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 dGCGAAAGC 'natural abundance' . . 1 $dGCGAAAGC . . 4 . . mM . . . . 15898 2 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 15898 2 3 'sodium azide' 'natural abundance' . . . . . . 0.0025 . . mM . . . . 15898 2 4 EDTA 'natural abundance' . . . . . . 0.005 . . mM . . . . 15898 2 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 15898 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 15898 2 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15898 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 15898 _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' 50 . mM 15898 1 pH 6.8 0.1 pH 15898 1 pressure 1 . atm 15898 1 temperature 298.15 0.1 K 15898 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 15898 _Sample_condition_list.ID 2 _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' 50 . mM 15898 2 pH 6.8 0.1 pH 15898 2 pressure 1 . atm 15898 2 temperature 274.15 0.1 K 15898 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 15898 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 15898 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15898 1 stop_ save_ save_PROSA _Software.Sf_category software _Software.Sf_framecode PROSA _Software.Entry_ID 15898 _Software.ID 2 _Software.Name PROSA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Guntert . . 15898 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15898 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 15898 _Software.ID 3 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 15898 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15898 3 'structure solution' 15898 3 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 15898 _Software.ID 4 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 15898 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID visualisation 15898 4 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 15898 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15898 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 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 15898 _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 . 750 . . . 15898 1 2 spectrometer_2 Varian Unity . 400 . . . 15898 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 15898 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15898 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15898 1 3 '2D 1H-31P COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15898 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15898 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15898 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode DSS _Chem_shift_reference.Entry_ID 15898 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Indirect referencing to DSS according to Wishart et al J Biomol NMR 1995' 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 C 13 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 15898 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . 1 $entry_citation . . 1 $entry_citation 15898 1 P 31 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.404808636 . . . 1 $entry_citation . . 1 $entry_citation 15898 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 15898 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $DSS _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.005 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.05 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D DQF-COSY' . . . 15898 1 2 '2D 1H-13C HSQC' . . . 15898 1 3 '2D 1H-31P COSY' . . . 15898 1 4 '2D 1H-1H NOESY' . . . 15898 1 5 '2D 1H-1H NOESY' . . . 15898 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 12.84 0.01 . 1 . . . . 1 G H1 . 15898 1 2 . 1 1 1 1 DG H1' H 1 6.006 0.005 . 1 . . . . 1 G H1' . 15898 1 3 . 1 1 1 1 DG H2' H 1 2.580 0.005 . 2 . . . . 1 G H2' . 15898 1 4 . 1 1 1 1 DG H2'' H 1 2.766 0.005 . 2 . . . . 1 G H2'' . 15898 1 5 . 1 1 1 1 DG H3' H 1 4.859 0.005 . 1 . . . . 1 G H3' . 15898 1 6 . 1 1 1 1 DG H4' H 1 4.252 0.005 . 1 . . . . 1 G H4' . 15898 1 7 . 1 1 1 1 DG H5' H 1 3.758 0.005 . 2 . . . . 1 G H5' . 15898 1 8 . 1 1 1 1 DG H5'' H 1 3.758 0.005 . 2 . . . . 1 G H5'' . 15898 1 9 . 1 1 1 1 DG H8 H 1 7.998 0.005 . 1 . . . . 1 G H8 . 15898 1 10 . 1 1 1 1 DG C1' C 13 85.14 0.05 . 1 . . . . 1 G C1' . 15898 1 11 . 1 1 1 1 DG C2' C 13 40.01 0.05 . 1 . . . . 1 G C2' . 15898 1 12 . 1 1 1 1 DG C3' C 13 79.39 0.05 . 1 . . . . 1 G C3' . 15898 1 13 . 1 1 1 1 DG C4' C 13 89.06 0.05 . 1 . . . . 1 G C4' . 15898 1 14 . 1 1 1 1 DG C5' C 13 64.21 0.05 . 1 . . . . 1 G C5' . 15898 1 15 . 1 1 2 2 DC H1' H 1 6.093 0.005 . 1 . . . . 2 C H1' . 15898 1 16 . 1 1 2 2 DC H2' H 1 1.585 0.005 . 2 . . . . 2 C H2' . 15898 1 17 . 1 1 2 2 DC H2'' H 1 2.242 0.005 . 2 . . . . 2 C H2'' . 15898 1 18 . 1 1 2 2 DC H3' H 1 4.747 0.005 . 1 . . . . 2 C H3' . 15898 1 19 . 1 1 2 2 DC H4' H 1 4.249 0.005 . 1 . . . . 2 C H4' . 15898 1 20 . 1 1 2 2 DC H5 H 1 5.198 0.005 . 1 . . . . 2 C H5 . 15898 1 21 . 1 1 2 2 DC H5' H 1 4.118 0.005 . 2 . . . . 2 C H5' . 15898 1 22 . 1 1 2 2 DC H5'' H 1 4.118 0.005 . 2 . . . . 2 C H5'' . 15898 1 23 . 1 1 2 2 DC H6 H 1 7.118 0.005 . 1 . . . . 2 C H6 . 15898 1 24 . 1 1 2 2 DC H41 H 1 8.400 0.005 . 2 . . . . 2 C H41 . 15898 1 25 . 1 1 2 2 DC H42 H 1 6.746 0.005 . 2 . . . . 2 C H42 . 15898 1 26 . 1 1 2 2 DC C1' C 13 86.11 0.05 . 1 . . . . 2 C C1' . 15898 1 27 . 1 1 2 2 DC C2' C 13 38.42 0.05 . 1 . . . . 2 C C2' . 15898 1 28 . 1 1 2 2 DC C3' C 13 79.39 0.05 . 1 . . . . 2 C C3' . 15898 1 29 . 1 1 2 2 DC C4' C 13 86.13 0.05 . 1 . . . . 2 C C4' . 15898 1 30 . 1 1 2 2 DC C5 C 13 97.96 0.05 . 1 . . . . 2 C C5 . 15898 1 31 . 1 1 2 2 DC C5' C 13 67.79 0.05 . 1 . . . . 2 C C5' . 15898 1 32 . 1 1 2 2 DC P P 31 -4.51 0.005 . 1 . . . . 2 C P . 15898 1 33 . 1 1 3 3 DG H1 H 1 10.8 0.01 . 1 . . . . 3 G H1 . 15898 1 34 . 1 1 3 3 DG H1' H 1 5.570 0.005 . 1 . . . . 3 G H1' . 15898 1 35 . 1 1 3 3 DG H2' H 1 2.733 0.005 . 2 . . . . 3 G H2' . 15898 1 36 . 1 1 3 3 DG H2'' H 1 2.629 0.005 . 2 . . . . 3 G H2'' . 15898 1 37 . 1 1 3 3 DG H3' H 1 5.030 0.005 . 1 . . . . 3 G H3' . 15898 1 38 . 1 1 3 3 DG H4' H 1 4.527 0.005 . 1 . . . . 3 G H4' . 15898 1 39 . 1 1 3 3 DG H5' H 1 4.174 0.005 . 2 . . . . 3 G H5' . 15898 1 40 . 1 1 3 3 DG H5'' H 1 4.174 0.005 . 2 . . . . 3 G H5'' . 15898 1 41 . 1 1 3 3 DG H8 H 1 8.057 0.005 . 1 . . . . 3 G H8 . 15898 1 42 . 1 1 3 3 DG C1' C 13 84.36 0.05 . 1 . . . . 3 G C1' . 15898 1 43 . 1 1 3 3 DG C2' C 13 39.85 0.05 . 1 . . . . 3 G C2' . 15898 1 44 . 1 1 3 3 DG C3' C 13 78.35 0.05 . 1 . . . . 3 G C3' . 15898 1 45 . 1 1 3 3 DG C4' C 13 87.36 0.05 . 1 . . . . 3 G C4' . 15898 1 46 . 1 1 3 3 DG C5' C 13 67.39 0.05 . 1 . . . . 3 G C5' . 15898 1 47 . 1 1 3 3 DG P P 31 -4.95 0.005 . 1 . . . . 3 G P . 15898 1 48 . 1 1 4 4 DA H1' H 1 5.920 0.005 . 1 . . . . 4 A H1' . 15898 1 49 . 1 1 4 4 DA H2' H 1 2.216 0.005 . 2 . . . . 4 A H2' . 15898 1 50 . 1 1 4 4 DA H2'' H 1 2.324 0.005 . 2 . . . . 4 A H2'' . 15898 1 51 . 1 1 4 4 DA H3' H 1 4.688 0.005 . 1 . . . . 4 A H3' . 15898 1 52 . 1 1 4 4 DA H4' H 1 3.496 0.005 . 1 . . . . 4 A H4' . 15898 1 53 . 1 1 4 4 DA H5' H 1 3.780 0.005 . 2 . . . . 4 A H5' . 15898 1 54 . 1 1 4 4 DA H5'' H 1 3.885 0.005 . 2 . . . . 4 A H5'' . 15898 1 55 . 1 1 4 4 DA H8 H 1 8.160 0.005 . 1 . . . . 4 A H8 . 15898 1 56 . 1 1 4 4 DA C1' C 13 85.70 0.05 . 1 . . . . 4 A C1' . 15898 1 57 . 1 1 4 4 DA C2' C 13 41.31 0.05 . 1 . . . . 4 A C2' . 15898 1 58 . 1 1 4 4 DA C3' C 13 78.46 0.05 . 1 . . . . 4 A C3' . 15898 1 59 . 1 1 4 4 DA C4' C 13 87.03 0.05 . 1 . . . . 4 A C4' . 15898 1 60 . 1 1 4 4 DA C5' C 13 67.49 0.05 . 1 . . . . 4 A C5' . 15898 1 61 . 1 1 4 4 DA P P 31 -3.81 0.005 . 1 . . . . 4 A P . 15898 1 62 . 1 1 5 5 DA H1' H 1 6.196 0.005 . 1 . . . . 5 A H1' . 15898 1 63 . 1 1 5 5 DA H2' H 1 2.563 0.005 . 2 . . . . 5 A H2' . 15898 1 64 . 1 1 5 5 DA H2'' H 1 2.653 0.005 . 2 . . . . 5 A H2'' . 15898 1 65 . 1 1 5 5 DA H3' H 1 4.842 0.005 . 1 . . . . 5 A H3' . 15898 1 66 . 1 1 5 5 DA H4' H 1 4.129 0.005 . 1 . . . . 5 A H4' . 15898 1 67 . 1 1 5 5 DA H5' H 1 3.665 0.005 . 2 . . . . 5 A H5' . 15898 1 68 . 1 1 5 5 DA H5'' H 1 3.886 0.005 . 2 . . . . 5 A H5'' . 15898 1 69 . 1 1 5 5 DA H8 H 1 8.109 0.005 . 1 . . . . 5 A H8 . 15898 1 70 . 1 1 5 5 DA C1' C 13 86.01 0.05 . 1 . . . . 5 A C1' . 15898 1 71 . 1 1 5 5 DA C2' C 13 41.00 0.05 . 1 . . . . 5 A C2' . 15898 1 72 . 1 1 5 5 DA C3' C 13 79.08 0.05 . 1 . . . . 5 A C3' . 15898 1 73 . 1 1 5 5 DA C4' C 13 87.13 0.05 . 1 . . . . 5 A C4' . 15898 1 74 . 1 1 5 5 DA C5' C 13 68.21 0.05 . 1 . . . . 5 A C5' . 15898 1 75 . 1 1 5 5 DA P P 31 -4.72 0.005 . 1 . . . . 5 A P . 15898 1 76 . 1 1 6 6 DA H1' H 1 6.168 0.005 . 1 . . . . 6 A H1' . 15898 1 77 . 1 1 6 6 DA H2' H 1 2.432 0.005 . 2 . . . . 6 A H2' . 15898 1 78 . 1 1 6 6 DA H2'' H 1 2.751 0.005 . 2 . . . . 6 A H2'' . 15898 1 79 . 1 1 6 6 DA H3' H 1 4.922 0.005 . 1 . . . . 6 A H3' . 15898 1 80 . 1 1 6 6 DA H4' H 1 4.416 0.005 . 1 . . . . 6 A H4' . 15898 1 81 . 1 1 6 6 DA H5' H 1 4.123 0.005 . 2 . . . . 6 A H5' . 15898 1 82 . 1 1 6 6 DA H5'' H 1 4.091 0.005 . 2 . . . . 6 A H5'' . 15898 1 83 . 1 1 6 6 DA C1' C 13 85.29 0.05 . 1 . . . . 6 A C1' . 15898 1 84 . 1 1 6 6 DA C2' C 13 39.35 0.05 . 1 . . . . 6 A C2' . 15898 1 85 . 1 1 6 6 DA C3' C 13 79.70 0.05 . 1 . . . . 6 A C3' . 15898 1 86 . 1 1 6 6 DA C4' C 13 87.56 0.05 . 1 . . . . 6 A C4' . 15898 1 87 . 1 1 6 6 DA C5' C 13 68.73 0.05 . 1 . . . . 6 A C5' . 15898 1 88 . 1 1 6 6 DA P P 31 -4.51 0.005 . 1 . . . . 6 A P . 15898 1 89 . 1 1 7 7 DG H1 H 1 12.93 0.01 . 1 . . . . 7 G H1 . 15898 1 90 . 1 1 7 7 DG H1' H 1 5.609 0.005 . 1 . . . . 7 G H1' . 15898 1 91 . 1 1 7 7 DG H2' H 1 2.614 0.005 . 2 . . . . 7 G H2' . 15898 1 92 . 1 1 7 7 DG H2'' H 1 2.614 0.005 . 2 . . . . 7 G H2'' . 15898 1 93 . 1 1 7 7 DG H3' H 1 4.976 0.005 . 1 . . . . 7 G H3' . 15898 1 94 . 1 1 7 7 DG H4' H 1 4.395 0.005 . 1 . . . . 7 G H4' . 15898 1 95 . 1 1 7 7 DG H5' H 1 4.265 0.005 . 2 . . . . 7 G H5' . 15898 1 96 . 1 1 7 7 DG H5'' H 1 4.196 0.005 . 2 . . . . 7 G H5'' . 15898 1 97 . 1 1 7 7 DG H8 H 1 8.034 0.005 . 1 . . . . 7 G H8 . 15898 1 98 . 1 1 7 7 DG C1' C 13 84.36 0.05 . 1 . . . . 7 G C1' . 15898 1 99 . 1 1 7 7 DG C2' C 13 40.57 0.05 . 1 . . . . 7 G C2' . 15898 1 100 . 1 1 7 7 DG C3' C 13 78.56 0.05 . 1 . . . . 7 G C3' . 15898 1 101 . 1 1 7 7 DG C4' C 13 86.95 0.05 . 1 . . . . 7 G C4' . 15898 1 102 . 1 1 7 7 DG C5' C 13 67.69 0.05 . 1 . . . . 7 G C5' . 15898 1 103 . 1 1 7 7 DG P P 31 -4.87 0.005 . 1 . . . . 7 G P . 15898 1 104 . 1 1 8 8 DC H1' H 1 6.275 0.005 . 1 . . . . 8 C H1' . 15898 1 105 . 1 1 8 8 DC H2' H 1 2.241 0.005 . 2 . . . . 8 C H2' . 15898 1 106 . 1 1 8 8 DC H2'' H 1 2.293 0.005 . 2 . . . . 8 C H2'' . 15898 1 107 . 1 1 8 8 DC H3' H 1 4.532 0.005 . 1 . . . . 8 C H3' . 15898 1 108 . 1 1 8 8 DC H4' H 1 4.117 0.005 . 1 . . . . 8 C H4' . 15898 1 109 . 1 1 8 8 DC H5 H 1 5.305 0.005 . 1 . . . . 8 C H5 . 15898 1 110 . 1 1 8 8 DC H5' H 1 4.249 0.005 . 2 . . . . 8 C H5' . 15898 1 111 . 1 1 8 8 DC H5'' H 1 4.087 0.005 . 2 . . . . 8 C H5'' . 15898 1 112 . 1 1 8 8 DC H6 H 1 7.436 0.005 . 1 . . . . 8 C H6 . 15898 1 113 . 1 1 8 8 DC H41 H 1 8.032 0.005 . 2 . . . . 8 C H41 . 15898 1 114 . 1 1 8 8 DC H42 H 1 6.331 0.005 . 2 . . . . 8 C H42 . 15898 1 115 . 1 1 8 8 DC C1' C 13 86.84 0.05 . 1 . . . . 8 C C1' . 15898 1 116 . 1 1 8 8 DC C2' C 13 41.62 0.05 . 1 . . . . 8 C C2' . 15898 1 117 . 1 1 8 8 DC C3' C 13 71.94 0.05 . 1 . . . . 8 C C3' . 15898 1 118 . 1 1 8 8 DC C4' C 13 86.95 0.05 . 1 . . . . 8 C C4' . 15898 1 119 . 1 1 8 8 DC C5 C 13 98.22 0.05 . 1 . . . . 8 C C5 . 15898 1 120 . 1 1 8 8 DC C5' C 13 67.28 0.05 . 1 . . . . 8 C C5' . 15898 1 121 . 1 1 8 8 DC P P 31 -4.18 0.005 . 1 . . . . 8 C P . 15898 1 stop_ save_