data_5718 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5718 _Entry.Title ; Chemical Shifts for the XBY2 DNA Duplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-03-04 _Entry.Accession_date 2003-03-05 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 D. Volk . E. . 5718 2 X. Yang . . . 5718 3 S. Fennewald . M. . 5718 4 D. King . . . 5718 5 Suzanne Bassett . E. . 5718 6 S. Venkitachalam . . . 5718 7 N. Herzog . . . 5718 8 B. Luxon . A. . 5718 9 D. Gorenstein . G. . 5718 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5718 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 198 5718 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 . . 2010-07-15 2003-03-04 update BMRB 'update DNA residue label to two-letter code' 5718 1 . . 2003-04-30 2003-03-04 original author 'original release' 5718 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5716 'CK14 DNA 14-MER DUPLEX' 5718 BMRB 5717 'XBY6 DNA 14-MER DUPLEX' 5718 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5718 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure and Design of Dithiophosphate Backbone Aptamers Targeting Transcription Factor NF-kB ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Bioorg. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 30 _Citation.Journal_issue 6 _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 396 _Citation.Page_last 419 _Citation.Year 2002 _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 David Volk . E. . 5718 1 2 Xianbin Yang . . . 5718 1 3 Susan Fennewald . M. . 5718 1 4 David King . J. . 5718 1 5 Suzanne Bassett . E. . 5718 1 6 Sheela Venkitachalam . . . 5718 1 7 Norbert Herzog . . . 5718 1 8 Bruce Luxon . A. . 5718 1 9 David Gorenstein . G. . 5718 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DNA DUPLEX' 5718 1 CK14 5718 1 CK1 5718 1 NF-KB 5718 1 thiophosphate 5718 1 dithiophosphate 5718 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_XBY2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_XBY2 _Assembly.Entry_ID 5718 _Assembly.ID 1 _Assembly.Name 'XBY2 DNA 14-MER DUPLEX' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 5718 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 XBY2A 1 $XBY2A . . . native . . . . . 5718 1 2 XBY2B 2 $XBY2B . . . native . . . . . 5718 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1K8L . . . . . . 5718 1 . PDB 1K8N . . . . . ; PDB 1K8L has phosphorodithiote substitutions at positions T10,C11,G17,C22,C24, and G27 ; 5718 1 . PDB 1K8J . . . . . 'PDB 1K8J has no phosphorodithioate substitutions' 5718 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'XBY2 DNA 14-MER DUPLEX' system 5718 1 XBY2 abbreviation 5718 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_XBY2A _Entity.Sf_category entity _Entity.Sf_framecode XBY2A _Entity.Entry_ID 5718 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name XBY2A _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 CCAGGAGATTCCAC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'XBY2 Strand A has no phosphordithioate substitutions.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID XBY2A common 5718 1 XBY2A abbreviation 5718 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 . DC . 5718 1 2 . DC . 5718 1 3 . DA . 5718 1 4 . DG . 5718 1 5 . DG . 5718 1 6 . DA . 5718 1 7 . DG . 5718 1 8 . DA . 5718 1 9 . DT . 5718 1 10 . DT . 5718 1 11 . DC . 5718 1 12 . DC . 5718 1 13 . DA . 5718 1 14 . DC . 5718 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 5718 1 . DC 2 2 5718 1 . DA 3 3 5718 1 . DG 4 4 5718 1 . DG 5 5 5718 1 . DA 6 6 5718 1 . DG 7 7 5718 1 . DA 8 8 5718 1 . DT 9 9 5718 1 . DT 10 10 5718 1 . DC 11 11 5718 1 . DC 12 12 5718 1 . DA 13 13 5718 1 . DC 14 14 5718 1 stop_ save_ save_XBY2B _Entity.Sf_category entity _Entity.Sf_framecode XBY2B _Entity.Entry_ID 5718 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name XBY2B _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 GTGGAATCTCCTGG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID XBY2B common 5718 2 XBY2B abbreviation 5718 2 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 12 DG . 5718 2 2 13 DT . 5718 2 3 14 DG . 5718 2 4 15 DG . 5718 2 5 16 DA . 5718 2 6 17 DA . 5718 2 7 18 DT . 5718 2 8 29 DC . 5718 2 9 20 DT . 5718 2 10 21 DC . 5718 2 11 22 DC . 5718 2 12 23 DT . 5718 2 13 24 DG . 5718 2 14 25 DG . 5718 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 5718 2 . DT 2 2 5718 2 . DG 3 3 5718 2 . DG 4 4 5718 2 . DA 5 5 5718 2 . DA 6 6 5718 2 . DT 7 7 5718 2 . DC 8 8 5718 2 . DT 9 9 5718 2 . DC 10 10 5718 2 . DC 11 11 5718 2 . DT 12 12 5718 2 . DG 13 13 5718 2 . DG 14 14 5718 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 5718 _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 $XBY2A . 562 organism . 'Escherichia coli' 'E. Coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 5718 1 2 2 $XBY2B . 562 organism . 'Escherichia coli' 'E. Coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 5718 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 5718 _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 $XBY2A . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Strand A has no dithio substitutions' . . 5718 1 2 2 $XBY2B . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . ; Thiophosphoramidite chemistry was used to synthesize dithio substitutions ; . . 5718 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5718 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 XBY2A . . . 1 $XBY2A . . . 0.5 1.0 mM . . . . 5718 1 2 XBY2B . . . 2 $XBY2B . . . 0.5 1.0 mM . . . . 5718 1 3 Phosphate . . . . . . . 20 . . mM . . . . 5718 1 4 NaCl . . . . . . . 56 . . mM . . . . 5718 1 5 NaN3 . . . . . . . 50 . . mM . . . . 5718 1 6 D2O . . . . . . . 99.96 . . % . . . . 5718 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5718 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 XBY2A . . . 1 $XBY2A . . . 0.5 1.0 mM . . . . 5718 2 2 XBY2B . . . 2 $XBY2B . . . 0.5 1.0 mM . . . . 5718 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5718 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.7 0.2 n/a 5718 1 temperature 278 1 K 5718 1 'ionic strength' 100 0.02 mM 5718 1 pressure 1 . atm 5718 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 5718 _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 pH 6.7 0.2 n/a 5718 2 temperature 288 1 K 5718 2 'ionic strength' 100 0.02 mM 5718 2 pressure 1 . atm 5718 2 stop_ save_ ############################ # Computer software used # ############################ save_MORASS _Software.Sf_category software _Software.Sf_framecode MORASS _Software.Entry_ID 5718 _Software.ID 1 _Software.Name MORASS _Software.Version 2.5 _Software.Details 'Total Relation Matrix Program' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'iterative matrix relaxation' 5718 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 5718 _Software.ID 2 _Software.Name AMBER _Software.Version 5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'molecular dynamics calculations' 5718 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 5718 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITYplus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5718 _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 UNITYplus . 600 . . . 5718 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 5718 _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 NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5718 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5718 1 3 '2D Exchange Spectroscopy' . . . . . . . . . . . . . . . . . . . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5718 1 4 '2D DQF-COSY' . . . . . . . . . . . . . . . . . . . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5718 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5718 _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 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5718 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5718 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 2 $sample_2 . 5718 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 H5 H 1 5.94 0.01 . 1 . . . . . . . . 5718 1 2 . 1 1 1 1 DC H6 H 1 7.73 0.01 . 1 . . . . . . . . 5718 1 3 . 1 1 1 1 DC H1' H 1 5.95 0.01 . 1 . . . . . . . . 5718 1 4 . 1 1 1 1 DC H2' H 1 2.03 0.01 . 1 . . . . . . . . 5718 1 5 . 1 1 1 1 DC H2'' H 1 2.48 0.01 . 1 . . . . . . . . 5718 1 6 . 1 1 1 1 DC H3' H 1 4.65 0.01 . 1 . . . . . . . . 5718 1 7 . 1 1 1 1 DC H4' H 1 4.10 0.01 . 1 . . . . . . . . 5718 1 8 . 1 1 2 2 DC H5 H 1 5.72 0.01 . 1 . . . . . . . . 5718 1 9 . 1 1 2 2 DC H6 H 1 7.56 0.01 . 1 . . . . . . . . 5718 1 10 . 1 1 2 2 DC H1' H 1 5.28 0.01 . 1 . . . . . . . . 5718 1 11 . 1 1 2 2 DC H2' H 1 2.09 0.01 . 1 . . . . . . . . 5718 1 12 . 1 1 2 2 DC H2'' H 1 2.33 0.01 . 1 . . . . . . . . 5718 1 13 . 1 1 2 2 DC H3' H 1 4.82 0.01 . 1 . . . . . . . . 5718 1 14 . 1 1 2 2 DC H4' H 1 4.07 0.01 . 1 . . . . . . . . 5718 1 15 . 1 1 3 3 DA H8 H 1 8.17 0.01 . 1 . . . . . . . . 5718 1 16 . 1 1 3 3 DA H1' H 1 5.95 0.01 . 1 . . . . . . . . 5718 1 17 . 1 1 3 3 DA H2' H 1 2.74 0.01 . 1 . . . . . . . . 5718 1 18 . 1 1 3 3 DA H2'' H 1 2.86 0.01 . 1 . . . . . . . . 5718 1 19 . 1 1 3 3 DA H3' H 1 5.03 0.01 . 1 . . . . . . . . 5718 1 20 . 1 1 3 3 DA H4' H 1 4.37 0.01 . 1 . . . . . . . . 5718 1 21 . 1 1 4 4 DG H8 H 1 7.60 0.01 . 1 . . . . . . . . 5718 1 22 . 1 1 4 4 DG H1' H 1 5.47 0.01 . 1 . . . . . . . . 5718 1 23 . 1 1 4 4 DG H2' H 1 2.48 0.01 . 1 . . . . . . . . 5718 1 24 . 1 1 4 4 DG H2'' H 1 2.60 0.01 . 1 . . . . . . . . 5718 1 25 . 1 1 4 4 DG H3' H 1 4.94 0.01 . 1 . . . . . . . . 5718 1 26 . 1 1 4 4 DG H4' H 1 4.32 0.01 . 1 . . . . . . . . 5718 1 27 . 1 1 5 5 DG H8 H 1 7.55 0.01 . 1 . . . . . . . . 5718 1 28 . 1 1 5 5 DG H1' H 1 5.48 0.01 . 1 . . . . . . . . 5718 1 29 . 1 1 5 5 DG H2' H 1 2.41 0.01 . 1 . . . . . . . . 5718 1 30 . 1 1 5 5 DG H2'' H 1 2.63 0.01 . 1 . . . . . . . . 5718 1 31 . 1 1 5 5 DG H3' H 1 4.93 0.01 . 1 . . . . . . . . 5718 1 32 . 1 1 5 5 DG H4' H 1 4.30 0.01 . 1 . . . . . . . . 5718 1 33 . 1 1 6 6 DA H8 H 1 7.78 0.01 . 1 . . . . . . . . 5718 1 34 . 1 1 6 6 DA H1' H 1 5.92 0.01 . 1 . . . . . . . . 5718 1 35 . 1 1 6 6 DA H2' H 1 2.57 0.01 . 1 . . . . . . . . 5718 1 36 . 1 1 6 6 DA H2'' H 1 2.81 0.01 . 1 . . . . . . . . 5718 1 37 . 1 1 6 6 DA H3' H 1 5.00 0.01 . 1 . . . . . . . . 5718 1 38 . 1 1 6 6 DA H4' H 1 4.37 0.01 . 1 . . . . . . . . 5718 1 39 . 1 1 7 7 DG H8 H 1 7.54 0.01 . 1 . . . . . . . . 5718 1 40 . 1 1 7 7 DG H1' H 1 5.55 0.01 . 1 . . . . . . . . 5718 1 41 . 1 1 7 7 DG H2' H 1 2.49 0.01 . 1 . . . . . . . . 5718 1 42 . 1 1 7 7 DG H2'' H 1 2.67 0.01 . 1 . . . . . . . . 5718 1 43 . 1 1 7 7 DG H3' H 1 4.93 0.01 . 1 . . . . . . . . 5718 1 44 . 1 1 7 7 DG H4' H 1 4.35 0.01 . 1 . . . . . . . . 5718 1 45 . 1 1 8 8 DA H2 H 1 7.70 0.01 . 1 . . . . . . . . 5718 1 46 . 1 1 8 8 DA H8 H 1 8.04 0.01 . 1 . . . . . . . . 5718 1 47 . 1 1 8 8 DA H1' H 1 6.19 0.01 . 1 . . . . . . . . 5718 1 48 . 1 1 8 8 DA H2' H 1 2.58 0.01 . 1 . . . . . . . . 5718 1 49 . 1 1 8 8 DA H2'' H 1 2.90 0.01 . 1 . . . . . . . . 5718 1 50 . 1 1 8 8 DA H3' H 1 4.96 0.01 . 1 . . . . . . . . 5718 1 51 . 1 1 8 8 DA H4' H 1 4.45 0.01 . 1 . . . . . . . . 5718 1 52 . 1 1 9 9 DT H6 H 1 7.15 0.01 . 1 . . . . . . . . 5718 1 53 . 1 1 9 9 DT H71 H 1 1.23 0.01 . 1 . . . . . . . . 5718 1 54 . 1 1 9 9 DT H72 H 1 1.23 0.01 . 1 . . . . . . . . 5718 1 55 . 1 1 9 9 DT H73 H 1 1.23 0.01 . 1 . . . . . . . . 5718 1 56 . 1 1 9 9 DT H1' H 1 5.96 0.01 . 1 . . . . . . . . 5718 1 57 . 1 1 9 9 DT H2' H 1 2.01 0.01 . 1 . . . . . . . . 5718 1 58 . 1 1 9 9 DT H2'' H 1 2.55 0.01 . 1 . . . . . . . . 5718 1 59 . 1 1 9 9 DT H3' H 1 4.82 0.01 . 1 . . . . . . . . 5718 1 60 . 1 1 9 9 DT H4' H 1 4.19 0.01 . 1 . . . . . . . . 5718 1 61 . 1 1 10 10 DT H6 H 1 7.38 0.01 . 1 . . . . . . . . 5718 1 62 . 1 1 10 10 DT H71 H 1 1.53 0.01 . 1 . . . . . . . . 5718 1 63 . 1 1 10 10 DT H72 H 1 1.53 0.01 . 1 . . . . . . . . 5718 1 64 . 1 1 10 10 DT H73 H 1 1.53 0.01 . 1 . . . . . . . . 5718 1 65 . 1 1 10 10 DT H1' H 1 6.08 0.01 . 1 . . . . . . . . 5718 1 66 . 1 1 10 10 DT H2' H 1 2.18 0.01 . 1 . . . . . . . . 5718 1 67 . 1 1 10 10 DT H2'' H 1 2.54 0.01 . 1 . . . . . . . . 5718 1 68 . 1 1 10 10 DT H3' H 1 4.88 0.01 . 1 . . . . . . . . 5718 1 69 . 1 1 10 10 DT H4' H 1 4.20 0.01 . 1 . . . . . . . . 5718 1 70 . 1 1 11 11 DC H5 H 1 5.62 0.01 . 1 . . . . . . . . 5718 1 71 . 1 1 11 11 DC H6 H 1 7.52 0.01 . 1 . . . . . . . . 5718 1 72 . 1 1 11 11 DC H1' H 1 5.91 0.01 . 1 . . . . . . . . 5718 1 73 . 1 1 11 11 DC H2' H 1 2.14 0.01 . 1 . . . . . . . . 5718 1 74 . 1 1 11 11 DC H2'' H 1 2.43 0.01 . 1 . . . . . . . . 5718 1 75 . 1 1 11 11 DC H3' H 1 4.83 0.01 . 1 . . . . . . . . 5718 1 76 . 1 1 11 11 DC H4' H 1 4.16 0.01 . 1 . . . . . . . . 5718 1 77 . 1 1 12 12 DC H5 H 1 5.65 0.01 . 1 . . . . . . . . 5718 1 78 . 1 1 12 12 DC H6 H 1 7.48 0.01 . 1 . . . . . . . . 5718 1 79 . 1 1 12 12 DC H1' H 1 5.45 0.01 . 1 . . . . . . . . 5718 1 80 . 1 1 12 12 DC H2' H 1 2.03 0.01 . 1 . . . . . . . . 5718 1 81 . 1 1 12 12 DC H2'' H 1 2.34 0.01 . 1 . . . . . . . . 5718 1 82 . 1 1 12 12 DC H3' H 1 4.82 0.01 . 1 . . . . . . . . 5718 1 83 . 1 1 12 12 DC H4' H 1 4.08 0.01 . 1 . . . . . . . . 5718 1 84 . 1 1 13 13 DA H2 H 1 7.88 0.01 . 1 . . . . . . . . 5718 1 85 . 1 1 13 13 DA H8 H 1 8.27 0.01 . 1 . . . . . . . . 5718 1 86 . 1 1 13 13 DA H1' H 1 6.25 0.01 . 1 . . . . . . . . 5718 1 87 . 1 1 13 13 DA H2' H 1 2.70 0.01 . 1 . . . . . . . . 5718 1 88 . 1 1 13 13 DA H2'' H 1 2.87 0.01 . 1 . . . . . . . . 5718 1 89 . 1 1 13 13 DA H3' H 1 5.07 0.01 . 1 . . . . . . . . 5718 1 90 . 1 1 13 13 DA H4' H 1 4.39 0.01 . 1 . . . . . . . . 5718 1 91 . 1 1 14 14 DC H5 H 1 5.39 0.01 . 1 . . . . . . . . 5718 1 92 . 1 1 14 14 DC H6 H 1 7.35 0.01 . 1 . . . . . . . . 5718 1 93 . 1 1 14 14 DC H1' H 1 6.07 0.01 . 1 . . . . . . . . 5718 1 94 . 1 1 14 14 DC H2' H 1 2.09 0.01 . 1 . . . . . . . . 5718 1 95 . 1 1 14 14 DC H2'' H 1 2.12 0.01 . 1 . . . . . . . . 5718 1 96 . 1 1 14 14 DC H3' H 1 4.45 0.01 . 1 . . . . . . . . 5718 1 97 . 1 1 14 14 DC H4' H 1 4.00 0.01 . 1 . . . . . . . . 5718 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5718 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 2 $sample_2 . 5718 2 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 . 2 2 1 1 DG H8 H 1 7.94 0.01 . 1 . . . . . . . . 5718 2 2 . 2 2 1 1 DG H1' H 1 5.99 0.01 . 1 . . . . . . . . 5718 2 3 . 2 2 1 1 DG H2' H 1 2.60 0.01 . 1 . . . . . . . . 5718 2 4 . 2 2 1 1 DG H2'' H 1 2.77 0.01 . 1 . . . . . . . . 5718 2 5 . 2 2 1 1 DG H3' H 1 4.81 0.01 . 1 . . . . . . . . 5718 2 6 . 2 2 1 1 DG H4' H 1 4.22 0.01 . 1 . . . . . . . . 5718 2 7 . 2 2 2 2 DT H6 H 1 7.30 0.01 . 1 . . . . . . . . 5718 2 8 . 2 2 2 2 DT H71 H 1 1.37 0.01 . 1 . . . . . . . . 5718 2 9 . 2 2 2 2 DT H72 H 1 1.37 0.01 . 1 . . . . . . . . 5718 2 10 . 2 2 2 2 DT H73 H 1 1.37 0.01 . 1 . . . . . . . . 5718 2 11 . 2 2 2 2 DT H1' H 1 5.79 0.01 . 1 . . . . . . . . 5718 2 12 . 2 2 2 2 DT H2' H 1 2.06 0.01 . 1 . . . . . . . . 5718 2 13 . 2 2 2 2 DT H2'' H 1 2.40 0.01 . 1 . . . . . . . . 5718 2 14 . 2 2 2 2 DT H3' H 1 4.86 0.01 . 1 . . . . . . . . 5718 2 15 . 2 2 2 2 DT H4' H 1 4.19 0.01 . 1 . . . . . . . . 5718 2 16 . 2 2 3 3 DG H8 H 1 7.76 0.01 . 1 . . . . . . . . 5718 2 17 . 2 2 3 3 DG H1' H 1 5.55 0.01 . 1 . . . . . . . . 5718 2 18 . 2 2 3 3 DG H2' H 1 2.59 0.01 . 1 . . . . . . . . 5718 2 19 . 2 2 3 3 DG H2'' H 1 2.69 0.01 . 1 . . . . . . . . 5718 2 20 . 2 2 3 3 DG H3' H 1 4.96 0.01 . 1 . . . . . . . . 5718 2 21 . 2 2 3 3 DG H4' H 1 4.30 0.01 . 1 . . . . . . . . 5718 2 22 . 2 2 4 4 DG H8 H 1 7.69 0.01 . 1 . . . . . . . . 5718 2 23 . 2 2 4 4 DG H1' H 1 5.49 0.01 . 1 . . . . . . . . 5718 2 24 . 2 2 4 4 DG H2' H 1 2.54 0.01 . 1 . . . . . . . . 5718 2 25 . 2 2 4 4 DG H2'' H 1 2.69 0.01 . 1 . . . . . . . . 5718 2 26 . 2 2 4 4 DG H3' H 1 4.98 0.01 . 1 . . . . . . . . 5718 2 27 . 2 2 4 4 DG H4' H 1 4.34 0.01 . 1 . . . . . . . . 5718 2 28 . 2 2 5 5 DA H2 H 1 7.26 0.01 . 1 . . . . . . . . 5718 2 29 . 2 2 5 5 DA H8 H 1 8.05 0.01 . 1 . . . . . . . . 5718 2 30 . 2 2 5 5 DA H1' H 1 5.96 0.01 . 1 . . . . . . . . 5718 2 31 . 2 2 5 5 DA H2' H 1 2.65 0.01 . 1 . . . . . . . . 5718 2 32 . 2 2 5 5 DA H2'' H 1 2.87 0.01 . 1 . . . . . . . . 5718 2 33 . 2 2 5 5 DA H3' H 1 5.03 0.01 . 1 . . . . . . . . 5718 2 34 . 2 2 5 5 DA H4' H 1 4.42 0.01 . 1 . . . . . . . . 5718 2 35 . 2 2 6 6 DA H2 H 1 7.66 0.01 . 1 . . . . . . . . 5718 2 36 . 2 2 6 6 DA H8 H 1 8.05 0.01 . 1 . . . . . . . . 5718 2 37 . 2 2 6 6 DA H1' H 1 6.12 0.01 . 1 . . . . . . . . 5718 2 38 . 2 2 6 6 DA H2' H 1 2.52 0.01 . 1 . . . . . . . . 5718 2 39 . 2 2 6 6 DA H2'' H 1 2.84 0.01 . 1 . . . . . . . . 5718 2 40 . 2 2 6 6 DA H3' H 1 4.95 0.01 . 1 . . . . . . . . 5718 2 41 . 2 2 6 6 DA H4' H 1 4.42 0.01 . 1 . . . . . . . . 5718 2 42 . 2 2 7 7 DT H6 H 1 7.10 0.01 . 1 . . . . . . . . 5718 2 43 . 2 2 7 7 DT H71 H 1 1.28 0.01 . 1 . . . . . . . . 5718 2 44 . 2 2 7 7 DT H72 H 1 1.28 0.01 . 1 . . . . . . . . 5718 2 45 . 2 2 7 7 DT H73 H 1 1.28 0.01 . 1 . . . . . . . . 5718 2 46 . 2 2 7 7 DT H1' H 1 5.69 0.01 . 1 . . . . . . . . 5718 2 47 . 2 2 7 7 DT H2' H 1 2.15 0.01 . 1 . . . . . . . . 5718 2 48 . 2 2 7 7 DT H2'' H 1 2.43 0.01 . 1 . . . . . . . . 5718 2 49 . 2 2 7 7 DT H3' H 1 5.04 0.01 . 1 . . . . . . . . 5718 2 50 . 2 2 7 7 DT H4' H 1 4.27 0.01 . 1 . . . . . . . . 5718 2 51 . 2 2 8 8 DC H5 H 1 5.50 0.01 . 1 . . . . . . . . 5718 2 52 . 2 2 8 8 DC H6 H 1 7.65 0.01 . 1 . . . . . . . . 5718 2 53 . 2 2 8 8 DC H1' H 1 5.94 0.01 . 1 . . . . . . . . 5718 2 54 . 2 2 8 8 DC H2' H 1 2.15 0.01 . 1 . . . . . . . . 5718 2 55 . 2 2 8 8 DC H2'' H 1 2.43 0.01 . 1 . . . . . . . . 5718 2 56 . 2 2 8 8 DC H3' H 1 4.68 0.01 . 1 . . . . . . . . 5718 2 57 . 2 2 8 8 DC H4' H 1 4.25 0.01 . 1 . . . . . . . . 5718 2 58 . 2 2 9 9 DT H6 H 1 7.52 0.01 . 1 . . . . . . . . 5718 2 59 . 2 2 9 9 DT H71 H 1 1.61 0.01 . 1 . . . . . . . . 5718 2 60 . 2 2 9 9 DT H72 H 1 1.61 0.01 . 1 . . . . . . . . 5718 2 61 . 2 2 9 9 DT H73 H 1 1.61 0.01 . 1 . . . . . . . . 5718 2 62 . 2 2 9 9 DT H1' H 1 5.86 0.01 . 1 . . . . . . . . 5718 2 63 . 2 2 9 9 DT H2' H 1 2.25 0.01 . 1 . . . . . . . . 5718 2 64 . 2 2 9 9 DT H2'' H 1 2.51 0.01 . 1 . . . . . . . . 5718 2 65 . 2 2 9 9 DT H3' H 1 5.14 0.01 . 1 . . . . . . . . 5718 2 66 . 2 2 9 9 DT H4' H 1 4.24 0.01 . 1 . . . . . . . . 5718 2 67 . 2 2 10 10 DC H5 H 1 5.67 0.01 . 1 . . . . . . . . 5718 2 68 . 2 2 10 10 DC H6 H 1 7.70 0.01 . 1 . . . . . . . . 5718 2 69 . 2 2 10 10 DC H1' H 1 5.99 0.01 . 1 . . . . . . . . 5718 2 70 . 2 2 10 10 DC H2' H 1 2.24 0.01 . 1 . . . . . . . . 5718 2 71 . 2 2 10 10 DC H2'' H 1 2.50 0.01 . 1 . . . . . . . . 5718 2 72 . 2 2 10 10 DC H3' H 1 4.80 0.01 . 1 . . . . . . . . 5718 2 73 . 2 2 10 10 DC H4' H 1 4.27 0.01 . 1 . . . . . . . . 5718 2 74 . 2 2 11 11 DC H5 H 1 5.60 0.01 . 1 . . . . . . . . 5718 2 75 . 2 2 11 11 DC H6 H 1 7.55 0.01 . 1 . . . . . . . . 5718 2 76 . 2 2 11 11 DC H1' H 1 5.87 0.01 . 1 . . . . . . . . 5718 2 77 . 2 2 11 11 DC H2' H 1 2.05 0.01 . 1 . . . . . . . . 5718 2 78 . 2 2 11 11 DC H2'' H 1 2.41 0.01 . 1 . . . . . . . . 5718 2 79 . 2 2 11 11 DC H3' H 1 4.79 0.01 . 1 . . . . . . . . 5718 2 80 . 2 2 11 11 DC H4' H 1 4.14 0.01 . 1 . . . . . . . . 5718 2 81 . 2 2 12 12 DT H6 H 1 7.32 0.01 . 1 . . . . . . . . 5718 2 82 . 2 2 12 12 DT H71 H 1 1.68 0.01 . 1 . . . . . . . . 5718 2 83 . 2 2 12 12 DT H72 H 1 1.68 0.01 . 1 . . . . . . . . 5718 2 84 . 2 2 12 12 DT H73 H 1 1.68 0.01 . 1 . . . . . . . . 5718 2 85 . 2 2 12 12 DT H1' H 1 5.59 0.01 . 1 . . . . . . . . 5718 2 86 . 2 2 12 12 DT H2' H 1 1.96 0.01 . 1 . . . . . . . . 5718 2 87 . 2 2 12 12 DT H2'' H 1 2.23 0.01 . 1 . . . . . . . . 5718 2 88 . 2 2 12 12 DT H3' H 1 4.80 0.01 . 1 . . . . . . . . 5718 2 89 . 2 2 12 12 DT H4' H 1 4.08 0.01 . 1 . . . . . . . . 5718 2 90 . 2 2 13 13 DG H8 H 1 7.83 0.01 . 1 . . . . . . . . 5718 2 91 . 2 2 13 13 DG H1' H 1 5.66 0.01 . 1 . . . . . . . . 5718 2 92 . 2 2 13 13 DG H2' H 1 2.65 0.01 . 1 . . . . . . . . 5718 2 93 . 2 2 13 13 DG H2'' H 1 2.71 0.01 . 1 . . . . . . . . 5718 2 94 . 2 2 13 13 DG H3' H 1 4.96 0.01 . 1 . . . . . . . . 5718 2 95 . 2 2 13 13 DG H4' H 1 4.33 0.01 . 1 . . . . . . . . 5718 2 96 . 2 2 14 14 DG H8 H 1 7.80 0.01 . 1 . . . . . . . . 5718 2 97 . 2 2 14 14 DG H1' H 1 6.13 0.01 . 1 . . . . . . . . 5718 2 98 . 2 2 14 14 DG H2' H 1 2.52 0.01 . 1 . . . . . . . . 5718 2 99 . 2 2 14 14 DG H2'' H 1 2.34 0.01 . 1 . . . . . . . . 5718 2 100 . 2 2 14 14 DG H3' H 1 4.64 0.01 . 1 . . . . . . . . 5718 2 101 . 2 2 14 14 DG H4' H 1 4.19 0.01 . 1 . . . . . . . . 5718 2 stop_ save_