data_17423 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17423 _Entry.Title ; Solution Structure of a DNA Duplex Containing the Potent Anti-Poxvirus Agent Cidofovir ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-01-22 _Entry.Accession_date 2011-01-22 _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 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 Olivier Julien . . . 17423 2 James Beadle . R. . 17423 3 Wendy Magee . C. . 17423 4 Subhrangsu Chatterjee . . . 17423 5 Karl Hostetler . Y. . 17423 6 David Evans . H. . 17423 7 Brian Sykes . D. . 17423 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 17423 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Cidofovir . 17423 DNA . 17423 dodecamer . 17423 duplex . 17423 HPMPC . 17423 poxvirus . 17423 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17423 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 157 17423 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 . . 2011-02-23 2011-01-22 update BMRB 'update entry citation' 17423 1 . . 2011-02-09 2011-01-22 original author 'original release' 17423 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17422 'CDV DNA duplex' 17423 PDB 2L8P 'CDV DNA duplex' 17423 PDB 2L8Q 'BMRB Entry Tracking System' 17423 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 17423 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21280608 _Citation.Full_citation . _Citation.Title 'Solution structure of a DNA duplex containing the potent anti-poxvirus agent cidofovir.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 133 _Citation.Journal_issue 7 _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 2264 _Citation.Page_last 2274 _Citation.Year 2011 _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 Olivier Julien . . . 17423 1 2 James Beadle . R. . 17423 1 3 Wendy Magee . C. . 17423 1 4 Subhrangsu Chatterjee . . . 17423 1 5 Karl Hostetler . Y. . 17423 1 6 David Evans . H. . 17423 1 7 Brian Sykes . D. . 17423 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17423 _Assembly.ID 1 _Assembly.Name 'Control DNA duplex' _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 'Control DNA duplex, chain A' 1 $Control_DNA_duplex_chain_A A . yes native no no . . . 17423 1 2 'Control DNA duplex, chain B' 2 $Control_DNA_duplex_chain_B B . yes native no no . . . 17423 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Control_DNA_duplex_chain_A _Entity.Sf_category entity _Entity.Sf_framecode Control_DNA_duplex_chain_A _Entity.Entry_ID 17423 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Control_DNA_duplex_chain_A _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CGCATGCTACGC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; A: 1-12 B: 13-24 ; _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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_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 . DC . 17423 1 2 . DG . 17423 1 3 . DC . 17423 1 4 . DA . 17423 1 5 . DT . 17423 1 6 . DG . 17423 1 7 . DC . 17423 1 8 . DT . 17423 1 9 . DA . 17423 1 10 . DC . 17423 1 11 . DG . 17423 1 12 . DC . 17423 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 . DC 1 1 17423 1 . DG 2 2 17423 1 . DC 3 3 17423 1 . DA 4 4 17423 1 . DT 5 5 17423 1 . DG 6 6 17423 1 . DC 7 7 17423 1 . DT 8 8 17423 1 . DA 9 9 17423 1 . DC 10 10 17423 1 . DG 11 11 17423 1 . DC 12 12 17423 1 stop_ save_ save_Control_DNA_duplex_chain_B _Entity.Sf_category entity _Entity.Sf_framecode Control_DNA_duplex_chain_B _Entity.Entry_ID 17423 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Control_DNA_duplex_chain_B _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GCGTAGCATGCG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; A: 1-12 B: 13-24 ; _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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_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 . 17423 2 2 . DC . 17423 2 3 . DG . 17423 2 4 . DT . 17423 2 5 . DA . 17423 2 6 . DG . 17423 2 7 . DC . 17423 2 8 . DA . 17423 2 9 . DT . 17423 2 10 . DG . 17423 2 11 . DC . 17423 2 12 . DG . 17423 2 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 17423 2 . DC 2 2 17423 2 . DG 3 3 17423 2 . DT 4 4 17423 2 . DA 5 5 17423 2 . DG 6 6 17423 2 . DC 7 7 17423 2 . DA 8 8 17423 2 . DT 9 9 17423 2 . DG 10 10 17423 2 . DC 11 11 17423 2 . DG 12 12 17423 2 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 17423 _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 $Control_DNA_duplex_chain_A . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17423 1 2 2 $Control_DNA_duplex_chain_B . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17423 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 17423 _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 $Control_DNA_duplex_chain_A . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17423 1 2 2 $Control_DNA_duplex_chain_B . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17423 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17423 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'DNA duplex, chain_A' 'natural abundance' . . 1 $Control_DNA_duplex_chain_A . . 2 . . mM . . . . 17423 1 2 'DNA duplex, chain_B' 'natural abundance' . . 2 $Control_DNA_duplex_chain_B . . 2 . . mM . . . . 17423 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 17423 1 4 Na2HPO4 'natural abundance' . . . . . . 20 . . mM . . . . 17423 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 17423 1 6 DSS-d6 'natural abundance' . . . . . . 0.25 . . mM . . . . 17423 1 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17423 1 8 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17423 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17423 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; The NMR samples were prepared in 95% H2O/5% D2O or 99.99% D2O, pH between 7.0-7.2, 50 mM NaCl, 20 mM Na2HPO4, 1 mM EDTA and 0.25 mM DSS-d6. ; 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 17423 1 pH 7.1 0.1 pH 17423 1 pressure 1 . atm 17423 1 temperature 298 . K 17423 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 17423 _Software.ID 1 _Software.Name VNMRJ _Software.Version 2.1B _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17423 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17423 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17423 _Software.ID 2 _Software.Name NMRPipe _Software.Version 4.9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17423 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17423 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17423 _Software.ID 3 _Software.Name NMRView _Software.Version 8.0.b30 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17423 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17423 3 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 17423 _Software.ID 4 _Software.Name MARDIGRAS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'T.L. James' . . 17423 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NOE calibration' 17423 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17423 _Software.ID 5 _Software.Name AMBER _Software.Version 10 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 17423 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17423 5 'structure solution' 17423 5 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 17423 _Software.ID 6 _Software.Name CORMA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'T.L. James' . . 17423 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 17423 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17423 _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 17423 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17423 _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 . . . 17423 1 2 spectrometer_2 Varian INOVA . 500 . . . 17423 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 17423 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17423 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17423 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17423 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17423 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17423 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 17423 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17423 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 17423 _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 0.003 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 17423 1 2 '2D 1H-1H TOCSY' . . . 17423 1 3 '2D DQF-COSY' . . . 17423 1 5 '2D 1H-13C HSQC' . . . 17423 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 DC H1' H 1 5.7577 0.003 . 1 . . . A 1 DC H1' . 17423 1 2 . 1 1 1 1 DC H2' H 1 2.4111 0.003 . 2 . . . A 1 DC H2' . 17423 1 3 . 1 1 1 1 DC H2'' H 1 1.9679 0.003 . 2 . . . A 1 DC H2'' . 17423 1 4 . 1 1 1 1 DC H5 H 1 5.8885 0.003 . 1 . . . A 1 DC H5 . 17423 1 5 . 1 1 1 1 DC H6 H 1 7.6223 0.003 . 1 . . . A 1 DC H6 . 17423 1 6 . 1 1 1 1 DC H41 H 1 8.1555 0.003 . 2 . . . A 1 DC H41 . 17423 1 7 . 1 1 1 1 DC H42 H 1 6.2986 0.003 . 2 . . . A 1 DC H42 . 17423 1 8 . 1 1 2 2 DG H1 H 1 13.0201 0.003 . 1 . . . A 2 DG H1 . 17423 1 9 . 1 1 2 2 DG H1' H 1 5.9118 0.003 . 1 . . . A 2 DG H1' . 17423 1 10 . 1 1 2 2 DG H2' H 1 2.6682 0.003 . 2 . . . A 2 DG H2' . 17423 1 11 . 1 1 2 2 DG H2'' H 1 2.7570 0.003 . 2 . . . A 2 DG H2'' . 17423 1 12 . 1 1 2 2 DG H3' H 1 4.9788 0.003 . 1 . . . A 2 DG H3' . 17423 1 13 . 1 1 2 2 DG H8 H 1 7.9570 0.003 . 1 . . . A 2 DG H8 . 17423 1 14 . 1 1 3 3 DC H1' H 1 5.6478 0.003 . 1 . . . A 3 DC H1' . 17423 1 15 . 1 1 3 3 DC H2' H 1 2.0958 0.003 . 2 . . . A 3 DC H2' . 17423 1 16 . 1 1 3 3 DC H2'' H 1 2.4421 0.003 . 2 . . . A 3 DC H2'' . 17423 1 17 . 1 1 3 3 DC H5 H 1 5.4326 0.003 . 1 . . . A 3 DC H5 . 17423 1 18 . 1 1 3 3 DC H6 H 1 7.3818 0.003 . 1 . . . A 3 DC H6 . 17423 1 19 . 1 1 3 3 DC H41 H 1 8.3176 0.003 . 2 . . . A 3 DC H41 . 17423 1 20 . 1 1 3 3 DC H42 H 1 6.4402 0.003 . 2 . . . A 3 DC H42 . 17423 1 21 . 1 1 4 4 DA H1' H 1 6.2482 0.003 . 1 . . . A 4 DA H1' . 17423 1 22 . 1 1 4 4 DA H2 H 1 7.6259 0.003 . 1 . . . A 4 DA H2 . 17423 1 23 . 1 1 4 4 DA H2' H 1 2.6767 0.003 . 2 . . . A 4 DA H2' . 17423 1 24 . 1 1 4 4 DA H2'' H 1 2.9412 0.003 . 2 . . . A 4 DA H2'' . 17423 1 25 . 1 1 4 4 DA H3' H 1 5.0119 0.003 . 1 . . . A 4 DA H3' . 17423 1 26 . 1 1 4 4 DA H8 H 1 8.3075 0.003 . 1 . . . A 4 DA H8 . 17423 1 27 . 1 1 5 5 DT H1' H 1 5.7264 0.003 . 1 . . . A 5 DT H1' . 17423 1 28 . 1 1 5 5 DT H2' H 1 1.9907 0.003 . 2 . . . A 5 DT H2' . 17423 1 29 . 1 1 5 5 DT H2'' H 1 2.4089 0.003 . 2 . . . A 5 DT H2'' . 17423 1 30 . 1 1 5 5 DT H3 H 1 13.4086 0.003 . 1 . . . A 5 DT H3 . 17423 1 31 . 1 1 5 5 DT H3' H 1 5.0135 0.003 . 1 . . . A 5 DT H3' . 17423 1 32 . 1 1 5 5 DT H6 H 1 7.0776 0.003 . 1 . . . A 5 DT H6 . 17423 1 33 . 1 1 5 5 DT H71 H 1 1.4339 0.003 . 1 . . . A 5 DT H71 . 17423 1 34 . 1 1 5 5 DT H72 H 1 1.4339 0.003 . 1 . . . A 5 DT H71 . 17423 1 35 . 1 1 5 5 DT H73 H 1 1.4339 0.003 . 1 . . . A 5 DT H71 . 17423 1 36 . 1 1 6 6 DG H1 H 1 12.4951 0.003 . 1 . . . A 6 DG H1 . 17423 1 37 . 1 1 6 6 DG H1' H 1 5.8216 0.003 . 1 . . . A 6 DG H1' . 17423 1 38 . 1 1 6 6 DG H2' H 1 2.5893 0.003 . 2 . . . A 6 DG H2' . 17423 1 39 . 1 1 6 6 DG H2'' H 1 2.6412 0.003 . 2 . . . A 6 DG H2'' . 17423 1 40 . 1 1 6 6 DG H3' H 1 4.9471 0.003 . 1 . . . A 6 DG H3' . 17423 1 41 . 1 1 6 6 DG H8 H 1 7.7976 0.003 . 1 . . . A 6 DG H8 . 17423 1 42 . 1 1 7 7 DC H1' H 1 5.8546 0.003 . 1 . . . A 7 DC H1' . 17423 1 43 . 1 1 7 7 DC H2' H 1 2.0029 0.003 . 2 . . . A 7 DC H2' . 17423 1 44 . 1 1 7 7 DC H2'' H 1 2.4393 0.003 . 2 . . . A 7 DC H2'' . 17423 1 45 . 1 1 7 7 DC H5 H 1 5.2230 0.003 . 1 . . . A 7 DC H5 . 17423 1 46 . 1 1 7 7 DC H6 H 1 7.3548 0.003 . 1 . . . A 7 DC H6 . 17423 1 47 . 1 1 7 7 DC H41 H 1 8.0911 0.003 . 2 . . . A 7 DC H41 . 17423 1 48 . 1 1 7 7 DC H42 H 1 6.4365 0.003 . 2 . . . A 7 DC H42 . 17423 1 49 . 1 1 8 8 DT H1' H 1 5.6113 0.003 . 1 . . . A 8 DT H1' . 17423 1 50 . 1 1 8 8 DT H2' H 1 2.1217 0.003 . 2 . . . A 8 DT H2' . 17423 1 51 . 1 1 8 8 DT H2'' H 1 2.4446 0.003 . 2 . . . A 8 DT H2'' . 17423 1 52 . 1 1 8 8 DT H3 H 1 13.6224 0.003 . 1 . . . A 8 DT H3 . 17423 1 53 . 1 1 8 8 DT H6 H 1 7.3752 0.003 . 1 . . . A 8 DT H6 . 17423 1 54 . 1 1 8 8 DT H71 H 1 1.6137 0.003 . 1 . . . A 8 DT H71 . 17423 1 55 . 1 1 8 8 DT H72 H 1 1.6137 0.003 . 1 . . . A 8 DT H71 . 17423 1 56 . 1 1 8 8 DT H73 H 1 1.6137 0.003 . 1 . . . A 8 DT H71 . 17423 1 57 . 1 1 9 9 DA H1' H 1 6.1564 0.003 . 1 . . . A 9 DA H1' . 17423 1 58 . 1 1 9 9 DA H2 H 1 7.4362 0.003 . 1 . . . A 9 DA H2 . 17423 1 59 . 1 1 9 9 DA H2' H 1 2.7076 0.003 . 2 . . . A 9 DA H2' . 17423 1 60 . 1 1 9 9 DA H2'' H 1 2.8396 0.003 . 2 . . . A 9 DA H2'' . 17423 1 61 . 1 1 9 9 DA H3' H 1 5.0156 0.003 . 1 . . . A 9 DA H3' . 17423 1 62 . 1 1 9 9 DA H8 H 1 8.2835 0.003 . 1 . . . A 9 DA H8 . 17423 1 63 . 1 1 10 10 DC H1' H 1 5.5664 0.003 . 1 . . . A 10 DC H1' . 17423 1 64 . 1 1 10 10 DC H2' H 1 1.9045 0.003 . 2 . . . A 10 DC H2' . 17423 1 65 . 1 1 10 10 DC H2'' H 1 2.2891 0.003 . 2 . . . A 10 DC H2'' . 17423 1 66 . 1 1 10 10 DC H5 H 1 5.2908 0.003 . 1 . . . A 10 DC H5 . 17423 1 67 . 1 1 10 10 DC H6 H 1 7.2508 0.003 . 1 . . . A 10 DC H6 . 17423 1 68 . 1 1 10 10 DC H41 H 1 8.1648 0.003 . 2 . . . A 10 DC H41 . 17423 1 69 . 1 1 10 10 DC H42 H 1 6.5335 0.003 . 2 . . . A 10 DC H42 . 17423 1 70 . 1 1 11 11 DG H1 H 1 13.0356 0.003 . 1 . . . A 11 DG H1 . 17423 1 71 . 1 1 11 11 DG H1' H 1 5.9248 0.003 . 1 . . . A 11 DG H1' . 17423 1 72 . 1 1 11 11 DG H2' H 1 2.5900 0.003 . 2 . . . A 11 DG H2' . 17423 1 73 . 1 1 11 11 DG H2'' H 1 2.7070 0.003 . 2 . . . A 11 DG H2'' . 17423 1 74 . 1 1 11 11 DG H3' H 1 4.9504 0.003 . 1 . . . A 11 DG H3' . 17423 1 75 . 1 1 11 11 DG H8 H 1 7.8480 0.003 . 1 . . . A 11 DG H8 . 17423 1 76 . 1 1 12 12 DC H1' H 1 6.1582 0.003 . 1 . . . A 12 DC H1' . 17423 1 77 . 1 1 12 12 DC H2' H 1 2.1701 0.003 . 2 . . . A 12 DC H2' . 17423 1 78 . 1 1 12 12 DC H2'' H 1 1.8805 0.003 . 2 . . . A 12 DC H2'' . 17423 1 79 . 1 1 12 12 DC H5 H 1 5.4004 0.003 . 1 . . . A 12 DC H5 . 17423 1 80 . 1 1 12 12 DC H6 H 1 7.4094 0.003 . 1 . . . A 12 DC H6 . 17423 1 81 . 1 1 12 12 DC H41 H 1 8.1286 0.003 . 2 . . . A 12 DC H41 . 17423 1 82 . 1 1 12 12 DC H42 H 1 6.4557 0.003 . 2 . . . A 12 DC H42 . 17423 1 83 . 2 2 1 1 DG H1 H 1 12.7460 0.003 . 1 . . . A 13 DG H1 . 17423 1 84 . 2 2 1 1 DG H1' H 1 5.9818 0.003 . 1 . . . A 13 DG H1' . 17423 1 85 . 2 2 1 1 DG H2'' H 1 2.7844 0.003 . 2 . . . A 13 DG H2'' . 17423 1 86 . 2 2 1 1 DG H8 H 1 7.9312 0.003 . 1 . . . A 13 DG H8 . 17423 1 87 . 2 2 2 2 DC H1' H 1 5.7559 0.003 . 1 . . . A 14 DC H1' . 17423 1 88 . 2 2 2 2 DC H2' H 1 2.1363 0.003 . 2 . . . A 14 DC H2' . 17423 1 89 . 2 2 2 2 DC H2'' H 1 2.4569 0.003 . 2 . . . A 14 DC H2'' . 17423 1 90 . 2 2 2 2 DC H5 H 1 5.3668 0.003 . 1 . . . A 14 DC H5 . 17423 1 91 . 2 2 2 2 DC H6 H 1 7.4059 0.003 . 1 . . . A 14 DC H6 . 17423 1 92 . 2 2 2 2 DC H41 H 1 8.4119 0.003 . 2 . . . A 14 DC H41 . 17423 1 93 . 2 2 2 2 DC H42 H 1 6.5139 0.003 . 2 . . . A 14 DC H42 . 17423 1 94 . 2 2 3 3 DG H1 H 1 12.8069 0.003 . 1 . . . A 15 DG H1 . 17423 1 95 . 2 2 3 3 DG H1' H 1 5.9715 0.003 . 1 . . . A 15 DG H1' . 17423 1 96 . 2 2 3 3 DG H2' H 1 2.6236 0.003 . 2 . . . A 15 DG H2' . 17423 1 97 . 2 2 3 3 DG H2'' H 1 2.7763 0.003 . 2 . . . A 15 DG H2'' . 17423 1 98 . 2 2 3 3 DG H3' H 1 4.9782 0.003 . 1 . . . A 15 DG H3' . 17423 1 99 . 2 2 3 3 DG H8 H 1 7.9088 0.003 . 1 . . . A 15 DG H8 . 17423 1 100 . 2 2 4 4 DT H1' H 1 5.5801 0.003 . 1 . . . A 16 DT H1' . 17423 1 101 . 2 2 4 4 DT H2' H 1 2.0165 0.003 . 2 . . . A 16 DT H2' . 17423 1 102 . 2 2 4 4 DT H2'' H 1 2.3555 0.003 . 2 . . . A 16 DT H2'' . 17423 1 103 . 2 2 4 4 DT H3 H 1 13.4985 0.003 . 1 . . . A 16 DT H3 . 17423 1 104 . 2 2 4 4 DT H3' H 1 4.9765 0.003 . 1 . . . A 16 DT H3' . 17423 1 105 . 2 2 4 4 DT H6 H 1 7.1900 0.003 . 1 . . . A 16 DT H6 . 17423 1 106 . 2 2 4 4 DT H71 H 1 1.4954 0.003 . 1 . . . A 16 DT H71 . 17423 1 107 . 2 2 4 4 DT H72 H 1 1.4954 0.003 . 1 . . . A 16 DT H71 . 17423 1 108 . 2 2 4 4 DT H73 H 1 1.4954 0.003 . 1 . . . A 16 DT H71 . 17423 1 109 . 2 2 5 5 DA H1' H 1 6.0197 0.003 . 1 . . . A 17 DA H1' . 17423 1 110 . 2 2 5 5 DA H2 H 1 7.3324 0.003 . 1 . . . A 17 DA H2 . 17423 1 111 . 2 2 5 5 DA H2' H 1 2.7025 0.003 . 2 . . . A 17 DA H2' . 17423 1 112 . 2 2 5 5 DA H2'' H 1 2.8789 0.003 . 2 . . . A 17 DA H2'' . 17423 1 113 . 2 2 5 5 DA H3' H 1 5.0306 0.003 . 1 . . . A 17 DA H3' . 17423 1 114 . 2 2 5 5 DA H8 H 1 8.1613 0.003 . 1 . . . A 17 DA H8 . 17423 1 115 . 2 2 6 6 DG H1 H 1 12.7152 0.003 . 1 . . . A 18 DG H1 . 17423 1 116 . 2 2 6 6 DG H1' H 1 5.6869 0.003 . 1 . . . A 18 DG H1' . 17423 1 117 . 2 2 6 6 DG H2' H 1 2.4705 0.003 . 2 . . . A 18 DG H2' . 17423 1 118 . 2 2 6 6 DG H2'' H 1 2.6100 0.003 . 2 . . . A 18 DG H2'' . 17423 1 119 . 2 2 6 6 DG H8 H 1 7.6331 0.003 . 1 . . . A 18 DG H8 . 17423 1 120 . 2 2 7 7 DC H1' H 1 5.6068 0.003 . 1 . . . A 19 DC H1' . 17423 1 121 . 2 2 7 7 DC H2' H 1 2.0143 0.003 . 2 . . . A 19 DC H2' . 17423 1 122 . 2 2 7 7 DC H2'' H 1 2.3946 0.003 . 2 . . . A 19 DC H2'' . 17423 1 123 . 2 2 7 7 DC H5 H 1 5.2360 0.003 . 1 . . . A 19 DC H5 . 17423 1 124 . 2 2 7 7 DC H6 H 1 7.2693 0.003 . 1 . . . A 19 DC H6 . 17423 1 125 . 2 2 7 7 DC H41 H 1 8.1386 0.003 . 2 . . . A 19 DC H41 . 17423 1 126 . 2 2 7 7 DC H42 H 1 6.3016 0.003 . 2 . . . A 19 DC H42 . 17423 1 127 . 2 2 8 8 DA H1' H 1 6.2093 0.003 . 1 . . . A 20 DA H1' . 17423 1 128 . 2 2 8 8 DA H2 H 1 7.5726 0.003 . 1 . . . A 20 DA H2 . 17423 1 129 . 2 2 8 8 DA H2' H 1 2.6348 0.003 . 2 . . . A 20 DA H2' . 17423 1 130 . 2 2 8 8 DA H2'' H 1 2.9137 0.003 . 2 . . . A 20 DA H2'' . 17423 1 131 . 2 2 8 8 DA H3' H 1 4.9793 0.003 . 1 . . . A 20 DA H3' . 17423 1 132 . 2 2 8 8 DA H8 H 1 8.2452 0.003 . 1 . . . A 20 DA H8 . 17423 1 133 . 2 2 9 9 DT H1' H 1 5.7181 0.003 . 1 . . . A 21 DT H1' . 17423 1 134 . 2 2 9 9 DT H2' H 1 1.9768 0.003 . 2 . . . A 21 DT H2' . 17423 1 135 . 2 2 9 9 DT H2'' H 1 2.3638 0.003 . 2 . . . A 21 DT H2'' . 17423 1 136 . 2 2 9 9 DT H3 H 1 13.4863 0.003 . 1 . . . A 21 DT H3 . 17423 1 137 . 2 2 9 9 DT H3' H 1 4.9779 0.003 . 1 . . . A 21 DT H3' . 17423 1 138 . 2 2 9 9 DT H6 H 1 7.0935 0.003 . 1 . . . A 21 DT H6 . 17423 1 139 . 2 2 9 9 DT H71 H 1 1.3968 0.003 . 1 . . . A 21 DT H71 . 17423 1 140 . 2 2 9 9 DT H72 H 1 1.3968 0.003 . 1 . . . A 21 DT H71 . 17423 1 141 . 2 2 9 9 DT H73 H 1 1.3968 0.003 . 1 . . . A 21 DT H71 . 17423 1 142 . 2 2 10 10 DG H1 H 1 12.6218 0.003 . 1 . . . A 22 DG H1 . 17423 1 143 . 2 2 10 10 DG H1' H 1 5.8183 0.003 . 1 . . . A 22 DG H1' . 17423 1 144 . 2 2 10 10 DG H2' H 1 2.5913 0.003 . 2 . . . A 22 DG H2' . 17423 1 145 . 2 2 10 10 DG H2'' H 1 2.6551 0.003 . 2 . . . A 22 DG H2'' . 17423 1 146 . 2 2 10 10 DG H8 H 1 7.8370 0.003 . 1 . . . A 22 DG H8 . 17423 1 147 . 2 2 11 11 DC H1' H 1 5.7682 0.003 . 1 . . . A 23 DC H1' . 17423 1 148 . 2 2 11 11 DC H2' H 1 1.8937 0.003 . 2 . . . A 23 DC H2' . 17423 1 149 . 2 2 11 11 DC H2'' H 1 2.3256 0.003 . 2 . . . A 23 DC H2'' . 17423 1 150 . 2 2 11 11 DC H5 H 1 5.3900 0.003 . 1 . . . A 23 DC H5 . 17423 1 151 . 2 2 11 11 DC H6 H 1 7.3256 0.003 . 1 . . . A 23 DC H6 . 17423 1 152 . 2 2 11 11 DC H41 H 1 8.3946 0.003 . 2 . . . A 23 DC H41 . 17423 1 153 . 2 2 11 11 DC H42 H 1 6.5338 0.003 . 2 . . . A 23 DC H42 . 17423 1 154 . 2 2 12 12 DG H1 H 1 12.5107 0.003 . 1 . . . A 24 DG H1 . 17423 1 155 . 2 2 12 12 DG H1' H 1 6.1414 0.003 . 1 . . . A 24 DG H1' . 17423 1 156 . 2 2 12 12 DG H2' H 1 2.6049 0.003 . 2 . . . A 24 DG H2' . 17423 1 157 . 2 2 12 12 DG H8 H 1 7.9329 0.003 . 1 . . . A 24 DG H8 . 17423 1 stop_ save_