data_5243 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5243 _Entry.Title ; Solution Structure of the 17mer TF1 Binding Site ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-12-21 _Entry.Accession_date 2001-12-21 _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 W. Liu . . . 5243 2 H. Vu . . . 5243 3 D. Kearns . R. . 5243 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5243 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 363 5243 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 2001-12-21 update BMRB 'update DNA residue label to two-letter code' 5243 1 . . 2002-06-13 2001-12-21 original author 'original release' 5243 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1IR5 'BMRB Entry Tracking System' 5243 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5243 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21952362 _Citation.DOI . _Citation.PubMed_ID 11955617 _Citation.Full_citation . _Citation.Title '1H NMR Study of a 17-mer DNA Duplex' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full . _Citation.Journal_volume 1574 _Citation.Journal_issue 1 _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 93 _Citation.Page_last 99 _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 W. Liu . . . 5243 1 2 H. Vu . M. . 5243 1 3 D. Kearns . R. . 5243 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '17mer double helix DNA' 5243 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TF1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TF1 _Assembly.Entry_ID 5243 _Assembly.ID 1 _Assembly.Name 5'-D(*CP*AP*CP*TP*AP*CP*TP*CP*TP*TP*TP*GP*TP*AP*GP*TP*G)-3' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 5243 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 '17mer TF1 Binding Site' 1 $TF1 . . . native . . . . . 5243 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 1IR5 . . . . . . 5243 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 5'-D(*CP*AP*CP*TP*AP*CP*TP*CP*TP*TP*TP*GP*TP*AP*GP*TP*G)-3' system 5243 1 TF1 abbreviation 5243 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TF1 _Entity.Sf_category entity _Entity.Sf_framecode TF1 _Entity.Entry_ID 5243 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '17mer TF1 Binding Site' _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 ; CACTACTCTTTGTAGTGCAC TACAAAGAGTAGTG ; _Entity.Polymer_seq_one_letter_code ; CACTACTCTTTGTAGTGCAC TACAAAGAGTAGTG ; _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 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '17mer TF1 Binding Site' common 5243 1 TF1 abbreviation 5243 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 . 5243 1 2 . DA . 5243 1 3 . DC . 5243 1 4 . DT . 5243 1 5 . DA . 5243 1 6 . DC . 5243 1 7 . DT . 5243 1 8 . DC . 5243 1 9 . DT . 5243 1 10 . DT . 5243 1 11 . DT . 5243 1 12 . DG . 5243 1 13 . DT . 5243 1 14 . DA . 5243 1 15 . DG . 5243 1 16 . DT . 5243 1 17 . DG . 5243 1 18 . DC . 5243 1 19 . DA . 5243 1 20 . DC . 5243 1 21 . DT . 5243 1 22 . DA . 5243 1 23 . DC . 5243 1 24 . DA . 5243 1 25 . DA . 5243 1 26 . DA . 5243 1 27 . DG . 5243 1 28 . DA . 5243 1 29 . DG . 5243 1 30 . DT . 5243 1 31 . DA . 5243 1 32 . DG . 5243 1 33 . DT . 5243 1 34 . DG . 5243 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 5243 1 . DA 2 2 5243 1 . DC 3 3 5243 1 . DT 4 4 5243 1 . DA 5 5 5243 1 . DC 6 6 5243 1 . DT 7 7 5243 1 . DC 8 8 5243 1 . DT 9 9 5243 1 . DT 10 10 5243 1 . DT 11 11 5243 1 . DG 12 12 5243 1 . DT 13 13 5243 1 . DA 14 14 5243 1 . DG 15 15 5243 1 . DT 16 16 5243 1 . DG 17 17 5243 1 . DC 18 18 5243 1 . DA 19 19 5243 1 . DC 20 20 5243 1 . DT 21 21 5243 1 . DA 22 22 5243 1 . DC 23 23 5243 1 . DA 24 24 5243 1 . DA 25 25 5243 1 . DA 26 26 5243 1 . DG 27 27 5243 1 . DA 28 28 5243 1 . DG 29 29 5243 1 . DT 30 30 5243 1 . DA 31 31 5243 1 . DG 32 32 5243 1 . DT 33 33 5243 1 . DG 34 34 5243 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 5243 _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 $TF1 . 1423 . . 'Bacillus subtilis' 'Bacillus subtilis' . . Eubacteria . Bacillus subtilis . . . . . . . . . . . . . . . . . . . . . 5243 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 5243 _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 $TF1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5243 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5243 _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 '17mer TF1 Binding Site' . . . 1 $TF1 . . 2 . . mM . . . . 5243 1 2 'phosphate buffer' . . . . . . . 100 . . mM . . . . 5243 1 3 H2O . . . . . . . 90 . . % . . . . 5243 1 4 D2O . . . . . . . 10 . . % . . . . 5243 1 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 5243 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 5243 1 pH 7.0 . n/a 5243 1 pressure 1 . atm 5243 1 temperature 298 . K 5243 1 stop_ save_ ############################ # Computer software used # ############################ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 5243 _Software.ID 1 _Software.Name DISCOVER _Software.Version 3.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5243 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5243 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 5243 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 600 . . . 5243 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 5243 _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 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5243 1 2 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5243 1 3 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5243 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5243 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $DISCOVER _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5243 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $DISCOVER _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5243 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $DISCOVER _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5243 _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 T-DNA 'aliphatic and base protons' . . . . ppm . internal . 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5243 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 5243 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 . . 1 $sample_1 . 5243 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 5.60 0.01 . 1 . . . . . . . . 5243 1 2 . 1 1 1 1 DC H2' H 1 1.90 0.01 . 1 . . . . . . . . 5243 1 3 . 1 1 1 1 DC H2'' H 1 2.37 0.01 . 1 . . . . . . . . 5243 1 4 . 1 1 1 1 DC H3' H 1 4.69 0.01 . 1 . . . . . . . . 5243 1 5 . 1 1 1 1 DC H4' H 1 4.05 0.01 . 1 . . . . . . . . 5243 1 6 . 1 1 1 1 DC H5' H 1 3.72 0.01 . 1 . . . . . . . . 5243 1 7 . 1 1 1 1 DC H5'' H 1 3.72 0.01 . 1 . . . . . . . . 5243 1 8 . 1 1 1 1 DC H6 H 1 7.65 0.01 . 1 . . . . . . . . 5243 1 9 . 1 1 1 1 DC H5 H 1 5.87 0.01 . 1 . . . . . . . . 5243 1 10 . 1 1 2 2 DA H1' H 1 6.26 0.01 . 1 . . . . . . . . 5243 1 11 . 1 1 2 2 DA H2' H 1 2.80 0.01 . 1 . . . . . . . . 5243 1 12 . 1 1 2 2 DA H2'' H 1 2.92 0.01 . 1 . . . . . . . . 5243 1 13 . 1 1 2 2 DA H3' H 1 5.03 0.01 . 1 . . . . . . . . 5243 1 14 . 1 1 2 2 DA H4' H 1 4.44 0.01 . 1 . . . . . . . . 5243 1 15 . 1 1 2 2 DA H5' H 1 4.13 0.01 . 2 . . . . . . . . 5243 1 16 . 1 1 2 2 DA H5'' H 1 4.02 0.01 . 2 . . . . . . . . 5243 1 17 . 1 1 2 2 DA H2 H 1 7.90 0.01 . 1 . . . . . . . . 5243 1 18 . 1 1 2 2 DA H8 H 1 8.37 0.01 . 1 . . . . . . . . 5243 1 19 . 1 1 2 2 DA H61 H 1 7.65 0.01 . 2 . . . . . . . . 5243 1 20 . 1 1 2 2 DA H62 H 1 5.88 0.01 . 2 . . . . . . . . 5243 1 21 . 1 1 3 3 DC H1' H 1 5.84 0.01 . 1 . . . . . . . . 5243 1 22 . 1 1 3 3 DC H2' H 1 1.97 0.01 . 1 . . . . . . . . 5243 1 23 . 1 1 3 3 DC H2'' H 1 2.45 0.01 . 1 . . . . . . . . 5243 1 24 . 1 1 3 3 DC H3' H 1 4.68 0.01 . 1 . . . . . . . . 5243 1 25 . 1 1 3 3 DC H4' H 1 4.31 0.01 . 1 . . . . . . . . 5243 1 26 . 1 1 3 3 DC H5' H 1 4.18 0.01 . 1 . . . . . . . . 5243 1 27 . 1 1 3 3 DC H5'' H 1 4.18 0.01 . 1 . . . . . . . . 5243 1 28 . 1 1 3 3 DC H6 H 1 7.33 0.01 . 1 . . . . . . . . 5243 1 29 . 1 1 3 3 DC H5 H 1 5.32 0.01 . 1 . . . . . . . . 5243 1 30 . 1 1 3 3 DC H41 H 1 8.06 0.01 . 1 . . . . . . . . 5243 1 31 . 1 1 3 3 DC H42 H 1 6.79 0.01 . 1 . . . . . . . . 5243 1 32 . 1 1 4 4 DT H1' H 1 5.71 0.01 . 1 . . . . . . . . 5243 1 33 . 1 1 4 4 DT H2' H 1 2.10 0.01 . 1 . . . . . . . . 5243 1 34 . 1 1 4 4 DT H2'' H 1 2.46 0.01 . 1 . . . . . . . . 5243 1 35 . 1 1 4 4 DT H3' H 1 4.86 0.01 . 1 . . . . . . . . 5243 1 36 . 1 1 4 4 DT H4' H 1 4.17 0.01 . 1 . . . . . . . . 5243 1 37 . 1 1 4 4 DT H5' H 1 4.09 0.01 . 1 . . . . . . . . 5243 1 38 . 1 1 4 4 DT H5'' H 1 4.09 0.01 . 1 . . . . . . . . 5243 1 39 . 1 1 4 4 DT H3 H 1 13.68 0.01 . 1 . . . . . . . . 5243 1 40 . 1 1 4 4 DT H6 H 1 7.35 0.01 . 1 . . . . . . . . 5243 1 41 . 1 1 4 4 DT H71 H 1 1.59 0.01 . 1 . . . . . . . . 5243 1 42 . 1 1 4 4 DT H72 H 1 1.59 0.01 . 1 . . . . . . . . 5243 1 43 . 1 1 4 4 DT H73 H 1 1.59 0.01 . 1 . . . . . . . . 5243 1 44 . 1 1 5 5 DA H1' H 1 6.13 0.01 . 1 . . . . . . . . 5243 1 45 . 1 1 5 5 DA H2' H 1 2.71 0.01 . 2 . . . . . . . . 5243 1 46 . 1 1 5 5 DA H2'' H 1 2.83 0.01 . 2 . . . . . . . . 5243 1 47 . 1 1 5 5 DA H3' H 1 5.04 0.01 . 1 . . . . . . . . 5243 1 48 . 1 1 5 5 DA H4' H 1 4.43 0.01 . 1 . . . . . . . . 5243 1 49 . 1 1 5 5 DA H5' H 1 4.17 0.01 . 1 . . . . . . . . 5243 1 50 . 1 1 5 5 DA H5'' H 1 4.09 0.01 . 1 . . . . . . . . 5243 1 51 . 1 1 5 5 DA H2 H 1 7.30 0.01 . 1 . . . . . . . . 5243 1 52 . 1 1 5 5 DA H8 H 1 8.30 0.01 . 1 . . . . . . . . 5243 1 53 . 1 1 5 5 DA H61 H 1 5.67 0.01 . 2 . . . . . . . . 5243 1 54 . 1 1 5 5 DA H62 H 1 7.30 0.01 . 2 . . . . . . . . 5243 1 55 . 1 1 6 6 DC H1' H 1 5.75 0.01 . 1 . . . . . . . . 5243 1 56 . 1 1 6 6 DC H2' H 1 1.98 0.01 . 1 . . . . . . . . 5243 1 57 . 1 1 6 6 DC H2'' H 1 2.45 0.01 . 1 . . . . . . . . 5243 1 58 . 1 1 6 6 DC H3' H 1 4.56 0.01 . 1 . . . . . . . . 5243 1 59 . 1 1 6 6 DC H4' H 1 4.25 0.01 . 1 . . . . . . . . 5243 1 60 . 1 1 6 6 DC H5' H 1 4.22 0.01 . 1 . . . . . . . . 5243 1 61 . 1 1 6 6 DC H5'' H 1 4.22 0.01 . 1 . . . . . . . . 5243 1 62 . 1 1 6 6 DC H6 H 1 7.34 0.01 . 1 . . . . . . . . 5243 1 63 . 1 1 6 6 DC H5 H 1 5.20 0.01 . 1 . . . . . . . . 5243 1 64 . 1 1 6 6 DC H41 H 1 7.90 0.01 . 2 . . . . . . . . 5243 1 65 . 1 1 6 6 DC H42 H 1 6.74 0.01 . 2 . . . . . . . . 5243 1 66 . 1 1 7 7 DT H1' H 1 6.02 0.01 . 1 . . . . . . . . 5243 1 67 . 1 1 7 7 DT H2' H 1 2.19 0.01 . 1 . . . . . . . . 5243 1 68 . 1 1 7 7 DT H2'' H 1 2.54 0.01 . 1 . . . . . . . . 5243 1 69 . 1 1 7 7 DT H3' H 1 4.86 0.01 . 1 . . . . . . . . 5243 1 70 . 1 1 7 7 DT H4' H 1 4.22 0.01 . 1 . . . . . . . . 5243 1 71 . 1 1 7 7 DT H5' H 1 4.08 0.01 . 2 . . . . . . . . 5243 1 72 . 1 1 7 7 DT H5'' H 1 4.09 0.01 . 2 . . . . . . . . 5243 1 73 . 1 1 7 7 DT H6 H 1 7.41 0.01 . 1 . . . . . . . . 5243 1 74 . 1 1 7 7 DT H71 H 1 1.51 0.01 . 1 . . . . . . . . 5243 1 75 . 1 1 7 7 DT H72 H 1 1.51 0.01 . 1 . . . . . . . . 5243 1 76 . 1 1 7 7 DT H73 H 1 1.51 0.01 . 1 . . . . . . . . 5243 1 77 . 1 1 8 8 DC H1' H 1 6.03 0.01 . 1 . . . . . . . . 5243 1 78 . 1 1 8 8 DC H2' H 1 2.20 0.01 . 1 . . . . . . . . 5243 1 79 . 1 1 8 8 DC H2'' H 1 2.54 0.01 . 1 . . . . . . . . 5243 1 80 . 1 1 8 8 DC H3' H 1 4.81 0.01 . 1 . . . . . . . . 5243 1 81 . 1 1 8 8 DC H4' H 1 4.22 0.01 . 1 . . . . . . . . 5243 1 82 . 1 1 8 8 DC H5' H 1 4.09 0.01 . 1 . . . . . . . . 5243 1 83 . 1 1 8 8 DC H5'' H 1 4.09 0.01 . 1 . . . . . . . . 5243 1 84 . 1 1 8 8 DC H6 H 1 7.62 0.01 . 1 . . . . . . . . 5243 1 85 . 1 1 8 8 DC H5 H 1 5.55 0.01 . 1 . . . . . . . . 5243 1 86 . 1 1 8 8 DC H41 H 1 8.26 0.01 . 2 . . . . . . . . 5243 1 87 . 1 1 8 8 DC H42 H 1 7.03 0.01 . 2 . . . . . . . . 5243 1 88 . 1 1 9 9 DT H1' H 1 6.02 0.01 . 1 . . . . . . . . 5243 1 89 . 1 1 9 9 DT H2' H 1 2.19 0.01 . 1 . . . . . . . . 5243 1 90 . 1 1 9 9 DT H2'' H 1 2.54 0.01 . 1 . . . . . . . . 5243 1 91 . 1 1 9 9 DT H3' H 1 4.86 0.01 . 1 . . . . . . . . 5243 1 92 . 1 1 9 9 DT H4' H 1 4.22 0.01 . 1 . . . . . . . . 5243 1 93 . 1 1 9 9 DT H5' H 1 4.09 0.01 . 1 . . . . . . . . 5243 1 94 . 1 1 9 9 DT H5'' H 1 4.09 0.01 . 1 . . . . . . . . 5243 1 95 . 1 1 9 9 DT H3 H 1 14.08 0.01 . 1 . . . . . . . . 5243 1 96 . 1 1 9 9 DT H6 H 1 7.44 0.01 . 1 . . . . . . . . 5243 1 97 . 1 1 9 9 DT H71 H 1 1.59 0.01 . 1 . . . . . . . . 5243 1 98 . 1 1 9 9 DT H72 H 1 1.59 0.01 . 1 . . . . . . . . 5243 1 99 . 1 1 9 9 DT H73 H 1 1.59 0.01 . 1 . . . . . . . . 5243 1 100 . 1 1 10 10 DT H1' H 1 6.10 0.01 . 1 . . . . . . . . 5243 1 101 . 1 1 10 10 DT H2' H 1 2.17 0.01 . 2 . . . . . . . . 5243 1 102 . 1 1 10 10 DT H2'' H 1 2.58 0.01 . 2 . . . . . . . . 5243 1 103 . 1 1 10 10 DT H3' H 1 4.89 0.01 . 1 . . . . . . . . 5243 1 104 . 1 1 10 10 DT H4' H 1 4.22 0.01 . 1 . . . . . . . . 5243 1 105 . 1 1 10 10 DT H5' H 1 4.09 0.01 . 1 . . . . . . . . 5243 1 106 . 1 1 10 10 DT H5'' H 1 4.09 0.01 . 1 . . . . . . . . 5243 1 107 . 1 1 10 10 DT H3 H 1 13.96 0.01 . 1 . . . . . . . . 5243 1 108 . 1 1 10 10 DT H6 H 1 7.49 0.01 . 1 . . . . . . . . 5243 1 109 . 1 1 10 10 DT H71 H 1 1.59 0.01 . 1 . . . . . . . . 5243 1 110 . 1 1 10 10 DT H72 H 1 1.59 0.01 . 1 . . . . . . . . 5243 1 111 . 1 1 10 10 DT H73 H 1 1.59 0.01 . 1 . . . . . . . . 5243 1 112 . 1 1 11 11 DT H1' H 1 5.83 0.01 . 1 . . . . . . . . 5243 1 113 . 1 1 11 11 DT H2' H 1 2.19 0.01 . 1 . . . . . . . . 5243 1 114 . 1 1 11 11 DT H2'' H 1 2.51 0.01 . 1 . . . . . . . . 5243 1 115 . 1 1 11 11 DT H3' H 1 4.91 0.01 . 1 . . . . . . . . 5243 1 116 . 1 1 11 11 DT H4' H 1 4.17 0.01 . 1 . . . . . . . . 5243 1 117 . 1 1 11 11 DT H5' H 1 4.12 0.01 . 1 . . . . . . . . 5243 1 118 . 1 1 11 11 DT H5'' H 1 4.12 0.01 . 1 . . . . . . . . 5243 1 119 . 1 1 11 11 DT H3 H 1 13.45 0.01 . 1 . . . . . . . . 5243 1 120 . 1 1 11 11 DT H6 H 1 7.36 0.01 . 1 . . . . . . . . 5243 1 121 . 1 1 11 11 DT H71 H 1 1.68 0.01 . 1 . . . . . . . . 5243 1 122 . 1 1 11 11 DT H72 H 1 1.68 0.01 . 1 . . . . . . . . 5243 1 123 . 1 1 11 11 DT H73 H 1 1.68 0.01 . 1 . . . . . . . . 5243 1 124 . 1 1 12 12 DG H1' H 1 5.88 0.01 . 1 . . . . . . . . 5243 1 125 . 1 1 12 12 DG H2' H 1 2.59 0.01 . 2 . . . . . . . . 5243 1 126 . 1 1 12 12 DG H2'' H 1 2.75 0.01 . 2 . . . . . . . . 5243 1 127 . 1 1 12 12 DG H3' H 1 4.95 0.01 . 1 . . . . . . . . 5243 1 128 . 1 1 12 12 DG H4' H 1 4.39 0.01 . 1 . . . . . . . . 5243 1 129 . 1 1 12 12 DG H5' H 1 4.17 0.01 . 2 . . . . . . . . 5243 1 130 . 1 1 12 12 DG H5'' H 1 4.14 0.01 . 2 . . . . . . . . 5243 1 131 . 1 1 12 12 DG H1 H 1 12.36 0.01 . 1 . . . . . . . . 5243 1 132 . 1 1 12 12 DG H8 H 1 7.88 0.01 . 1 . . . . . . . . 5243 1 133 . 1 1 13 13 DT H1' H 1 5.62 0.01 . 1 . . . . . . . . 5243 1 134 . 1 1 13 13 DT H2' H 1 2.09 0.01 . 2 . . . . . . . . 5243 1 135 . 1 1 13 13 DT H2'' H 1 2.45 0.01 . 2 . . . . . . . . 5243 1 136 . 1 1 13 13 DT H3' H 1 4.86 0.01 . 1 . . . . . . . . 5243 1 137 . 1 1 13 13 DT H4' H 1 4.17 0.01 . 1 . . . . . . . . 5243 1 138 . 1 1 13 13 DT H5' H 1 4.13 0.01 . 1 . . . . . . . . 5243 1 139 . 1 1 13 13 DT H5'' H 1 4.13 0.01 . 1 . . . . . . . . 5243 1 140 . 1 1 13 13 DT H3 H 1 13.45 0.01 . 1 . . . . . . . . 5243 1 141 . 1 1 13 13 DT H6 H 1 7.22 0.01 . 1 . . . . . . . . 5243 1 142 . 1 1 13 13 DT H71 H 1 1.41 0.01 . 1 . . . . . . . . 5243 1 143 . 1 1 13 13 DT H72 H 1 1.41 0.01 . 1 . . . . . . . . 5243 1 144 . 1 1 13 13 DT H73 H 1 1.41 0.01 . 1 . . . . . . . . 5243 1 145 . 1 1 14 14 DA H1' H 1 6.03 0.01 . 1 . . . . . . . . 5243 1 146 . 1 1 14 14 DA H2' H 1 2.71 0.01 . 2 . . . . . . . . 5243 1 147 . 1 1 14 14 DA H2'' H 1 2.88 0.01 . 2 . . . . . . . . 5243 1 148 . 1 1 14 14 DA H3' H 1 5.04 0.01 . 1 . . . . . . . . 5243 1 149 . 1 1 14 14 DA H4' H 1 4.39 0.01 . 1 . . . . . . . . 5243 1 150 . 1 1 14 14 DA H5' H 1 4.17 0.01 . 2 . . . . . . . . 5243 1 151 . 1 1 14 14 DA H5'' H 1 4.05 0.01 . 2 . . . . . . . . 5243 1 152 . 1 1 14 14 DA H2 H 1 7.19 0.01 . 1 . . . . . . . . 5243 1 153 . 1 1 14 14 DA H8 H 1 8.21 0.01 . 1 . . . . . . . . 5243 1 154 . 1 1 14 14 DA H61 H 1 5.67 0.01 . 2 . . . . . . . . 5243 1 155 . 1 1 14 14 DA H62 H 1 7.30 0.01 . 2 . . . . . . . . 5243 1 156 . 1 1 15 15 DG H1' H 1 5.84 0.01 . 1 . . . . . . . . 5243 1 157 . 1 1 15 15 DG H2' H 1 2.45 0.01 . 1 . . . . . . . . 5243 1 158 . 1 1 15 15 DG H2'' H 1 2.67 0.01 . 1 . . . . . . . . 5243 1 159 . 1 1 15 15 DG H3' H 1 4.91 0.01 . 1 . . . . . . . . 5243 1 160 . 1 1 15 15 DG H4' H 1 4.39 0.01 . 1 . . . . . . . . 5243 1 161 . 1 1 15 15 DG H5' H 1 4.17 0.01 . 1 . . . . . . . . 5243 1 162 . 1 1 15 15 DG H5'' H 1 4.17 0.01 . 1 . . . . . . . . 5243 1 163 . 1 1 15 15 DG H1 H 1 12.71 0.01 . 1 . . . . . . . . 5243 1 164 . 1 1 15 15 DG H8 H 1 7.65 0.01 . 1 . . . . . . . . 5243 1 165 . 1 1 16 16 DT H1' H 1 5.84 0.01 . 1 . . . . . . . . 5243 1 166 . 1 1 16 16 DT H2' H 1 1.89 0.01 . 2 . . . . . . . . 5243 1 167 . 1 1 16 16 DT H2'' H 1 2.35 0.01 . 2 . . . . . . . . 5243 1 168 . 1 1 16 16 DT H3' H 1 4.84 0.01 . 1 . . . . . . . . 5243 1 169 . 1 1 16 16 DT H4' H 1 4.18 0.01 . 1 . . . . . . . . 5243 1 170 . 1 1 16 16 DT H5' H 1 4.10 0.01 . 1 . . . . . . . . 5243 1 171 . 1 1 16 16 DT H5'' H 1 4.10 0.01 . 1 . . . . . . . . 5243 1 172 . 1 1 16 16 DT H3 H 1 13.86 0.01 . 1 . . . . . . . . 5243 1 173 . 1 1 16 16 DT H6 H 1 7.14 0.01 . 1 . . . . . . . . 5243 1 174 . 1 1 16 16 DT H71 H 1 1.38 0.01 . 1 . . . . . . . . 5243 1 175 . 1 1 16 16 DT H72 H 1 1.38 0.01 . 1 . . . . . . . . 5243 1 176 . 1 1 16 16 DT H73 H 1 1.38 0.01 . 1 . . . . . . . . 5243 1 177 . 1 1 17 17 DG H1' H 1 6.13 0.01 . 1 . . . . . . . . 5243 1 178 . 1 1 17 17 DG H2' H 1 2.17 0.01 . 2 . . . . . . . . 5243 1 179 . 1 1 17 17 DG H2'' H 1 2.61 0.01 . 2 . . . . . . . . 5243 1 180 . 1 1 17 17 DG H3' H 1 4.69 0.01 . 1 . . . . . . . . 5243 1 181 . 1 1 17 17 DG H4' H 1 4.39 0.01 . 1 . . . . . . . . 5243 1 182 . 1 1 17 17 DG H5' H 1 4.17 0.01 . 2 . . . . . . . . 5243 1 183 . 1 1 17 17 DG H5'' H 1 4.09 0.01 . 2 . . . . . . . . 5243 1 184 . 1 1 17 17 DG H1 H 1 12.90 0.01 . 1 . . . . . . . . 5243 1 185 . 1 1 17 17 DG H8 H 1 7.89 0.01 . 1 . . . . . . . . 5243 1 186 . 1 1 18 18 DC H1' H 1 5.60 0.01 . 1 . . . . . . . . 5243 1 187 . 1 1 18 18 DC H2' H 1 1.90 0.01 . 1 . . . . . . . . 5243 1 188 . 1 1 18 18 DC H2'' H 1 2.37 0.01 . 1 . . . . . . . . 5243 1 189 . 1 1 18 18 DC H3' H 1 4.69 0.01 . 1 . . . . . . . . 5243 1 190 . 1 1 18 18 DC H4' H 1 4.05 0.01 . 1 . . . . . . . . 5243 1 191 . 1 1 18 18 DC H5' H 1 3.72 0.01 . 1 . . . . . . . . 5243 1 192 . 1 1 18 18 DC H5'' H 1 3.72 0.01 . 1 . . . . . . . . 5243 1 193 . 1 1 18 18 DC H6 H 1 7.65 0.01 . 1 . . . . . . . . 5243 1 194 . 1 1 18 18 DC H5 H 1 5.87 0.01 . 1 . . . . . . . . 5243 1 195 . 1 1 19 19 DA H1' H 1 6.26 0.01 . 1 . . . . . . . . 5243 1 196 . 1 1 19 19 DA H2' H 1 2.80 0.01 . 2 . . . . . . . . 5243 1 197 . 1 1 19 19 DA H2'' H 1 2.92 0.01 . 2 . . . . . . . . 5243 1 198 . 1 1 19 19 DA H3' H 1 5.03 0.01 . 1 . . . . . . . . 5243 1 199 . 1 1 19 19 DA H4' H 1 4.44 0.01 . 1 . . . . . . . . 5243 1 200 . 1 1 19 19 DA H5' H 1 4.13 0.01 . 2 . . . . . . . . 5243 1 201 . 1 1 19 19 DA H5'' H 1 4.02 0.01 . 2 . . . . . . . . 5243 1 202 . 1 1 19 19 DA H2 H 1 7.90 0.01 . 1 . . . . . . . . 5243 1 203 . 1 1 19 19 DA H8 H 1 8.37 0.01 . 1 . . . . . . . . 5243 1 204 . 1 1 19 19 DA H61 H 1 7.65 0.01 . 2 . . . . . . . . 5243 1 205 . 1 1 19 19 DA H62 H 1 5.88 0.01 . 2 . . . . . . . . 5243 1 206 . 1 1 20 20 DC H1' H 1 5.84 0.01 . 1 . . . . . . . . 5243 1 207 . 1 1 20 20 DC H2' H 1 1.97 0.01 . 2 . . . . . . . . 5243 1 208 . 1 1 20 20 DC H2'' H 1 2.45 0.01 . 2 . . . . . . . . 5243 1 209 . 1 1 20 20 DC H3' H 1 4.68 0.01 . 1 . . . . . . . . 5243 1 210 . 1 1 20 20 DC H4' H 1 4.31 0.01 . 1 . . . . . . . . 5243 1 211 . 1 1 20 20 DC H5' H 1 4.18 0.01 . 1 . . . . . . . . 5243 1 212 . 1 1 20 20 DC H5'' H 1 4.18 0.01 . 1 . . . . . . . . 5243 1 213 . 1 1 20 20 DC H6 H 1 7.33 0.01 . 1 . . . . . . . . 5243 1 214 . 1 1 20 20 DC H5 H 1 5.32 0.01 . 1 . . . . . . . . 5243 1 215 . 1 1 20 20 DC H41 H 1 8.06 0.01 . 2 . . . . . . . . 5243 1 216 . 1 1 20 20 DC H42 H 1 6.79 0.01 . 2 . . . . . . . . 5243 1 217 . 1 1 21 21 DT H1' H 1 5.66 0.01 . 1 . . . . . . . . 5243 1 218 . 1 1 21 21 DT H2' H 1 2.10 0.01 . 1 . . . . . . . . 5243 1 219 . 1 1 21 21 DT H2'' H 1 2.46 0.01 . 1 . . . . . . . . 5243 1 220 . 1 1 21 21 DT H3' H 1 4.86 0.01 . 1 . . . . . . . . 5243 1 221 . 1 1 21 21 DT H4' H 1 4.17 0.01 . 1 . . . . . . . . 5243 1 222 . 1 1 21 21 DT H5' H 1 4.05 0.01 . 1 . . . . . . . . 5243 1 223 . 1 1 21 21 DT H5'' H 1 4.05 0.01 . 1 . . . . . . . . 5243 1 224 . 1 1 21 21 DT H3 H 1 13.68 0.01 . 1 . . . . . . . . 5243 1 225 . 1 1 21 21 DT H6 H 1 7.37 0.01 . 1 . . . . . . . . 5243 1 226 . 1 1 21 21 DT H71 H 1 1.59 0.01 . 1 . . . . . . . . 5243 1 227 . 1 1 21 21 DT H72 H 1 1.59 0.01 . 1 . . . . . . . . 5243 1 228 . 1 1 21 21 DT H73 H 1 1.59 0.01 . 1 . . . . . . . . 5243 1 229 . 1 1 22 22 DA H1' H 1 6.13 0.01 . 1 . . . . . . . . 5243 1 230 . 1 1 22 22 DA H2' H 1 2.64 0.01 . 2 . . . . . . . . 5243 1 231 . 1 1 22 22 DA H2'' H 1 2.83 0.01 . 2 . . . . . . . . 5243 1 232 . 1 1 22 22 DA H3' H 1 5.00 0.01 . 1 . . . . . . . . 5243 1 233 . 1 1 22 22 DA H4' H 1 4.39 0.01 . 1 . . . . . . . . 5243 1 234 . 1 1 22 22 DA H5' H 1 4.13 0.01 . 2 . . . . . . . . 5243 1 235 . 1 1 22 22 DA H5'' H 1 4.09 0.01 . 2 . . . . . . . . 5243 1 236 . 1 1 22 22 DA H2 H 1 7.30 0.01 . 1 . . . . . . . . 5243 1 237 . 1 1 22 22 DA H8 H 1 8.27 0.01 . 1 . . . . . . . . 5243 1 238 . 1 1 22 22 DA H61 H 1 5.83 0.01 . 2 . . . . . . . . 5243 1 239 . 1 1 22 22 DA H62 H 1 7.70 0.01 . 2 . . . . . . . . 5243 1 240 . 1 1 23 23 DC H1' H 1 5.25 0.01 . 1 . . . . . . . . 5243 1 241 . 1 1 23 23 DC H2' H 1 1.83 0.01 . 2 . . . . . . . . 5243 1 242 . 1 1 23 23 DC H2'' H 1 2.18 0.01 . 2 . . . . . . . . 5243 1 243 . 1 1 23 23 DC H3' H 1 4.75 0.01 . 1 . . . . . . . . 5243 1 244 . 1 1 23 23 DC H4' H 1 4.39 0.01 . 1 . . . . . . . . 5243 1 245 . 1 1 23 23 DC H5' H 1 4.09 0.01 . 1 . . . . . . . . 5243 1 246 . 1 1 23 23 DC H5'' H 1 4.09 0.01 . 1 . . . . . . . . 5243 1 247 . 1 1 23 23 DC H6 H 1 7.24 0.01 . 1 . . . . . . . . 5243 1 248 . 1 1 23 23 DC H5 H 1 5.32 0.01 . 1 . . . . . . . . 5243 1 249 . 1 1 23 23 DC H41 H 1 8.21 0.01 . 2 . . . . . . . . 5243 1 250 . 1 1 23 23 DC H42 H 1 6.48 0.01 . 2 . . . . . . . . 5243 1 251 . 1 1 24 24 DA H1' H 1 5.72 0.01 . 1 . . . . . . . . 5243 1 252 . 1 1 24 24 DA H2' H 1 2.62 0.01 . 2 . . . . . . . . 5243 1 253 . 1 1 24 24 DA H2'' H 1 2.80 0.01 . 2 . . . . . . . . 5243 1 254 . 1 1 24 24 DA H3' H 1 4.99 0.01 . 1 . . . . . . . . 5243 1 255 . 1 1 24 24 DA H4' H 1 4.32 0.01 . 1 . . . . . . . . 5243 1 256 . 1 1 24 24 DA H5' H 1 4.09 0.01 . 2 . . . . . . . . 5243 1 257 . 1 1 24 24 DA H5'' H 1 3.96 0.01 . 2 . . . . . . . . 5243 1 258 . 1 1 24 24 DA H2 H 1 6.99 0.01 . 1 . . . . . . . . 5243 1 259 . 1 1 24 24 DA H8 H 1 8.12 0.01 . 1 . . . . . . . . 5243 1 260 . 1 1 24 24 DA H61 H 1 6.03 0.01 . 2 . . . . . . . . 5243 1 261 . 1 1 24 24 DA H62 H 1 7.70 0.01 . 2 . . . . . . . . 5243 1 262 . 1 1 25 25 DA H1' H 1 5.75 0.01 . 1 . . . . . . . . 5243 1 263 . 1 1 25 25 DA H2' H 1 2.58 0.01 . 2 . . . . . . . . 5243 1 264 . 1 1 25 25 DA H2'' H 1 2.80 0.01 . 2 . . . . . . . . 5243 1 265 . 1 1 25 25 DA H3' H 1 4.99 0.01 . 1 . . . . . . . . 5243 1 266 . 1 1 25 25 DA H4' H 1 4.39 0.01 . 1 . . . . . . . . 5243 1 267 . 1 1 25 25 DA H5' H 1 4.20 0.01 . 2 . . . . . . . . 5243 1 268 . 1 1 25 25 DA H5'' H 1 4.08 0.01 . 2 . . . . . . . . 5243 1 269 . 1 1 25 25 DA H2 H 1 7.04 0.01 . 1 . . . . . . . . 5243 1 270 . 1 1 25 25 DA H8 H 1 8.08 0.01 . 1 . . . . . . . . 5243 1 271 . 1 1 25 25 DA H61 H 1 5.88 0.01 . 1 . . . . . . . . 5243 1 272 . 1 1 25 25 DA H62 H 1 5.88 0.01 . 1 . . . . . . . . 5243 1 273 . 1 1 26 26 DA H1' H 1 5.86 0.01 . 1 . . . . . . . . 5243 1 274 . 1 1 26 26 DA H2' H 1 2.50 0.01 . 2 . . . . . . . . 5243 1 275 . 1 1 26 26 DA H2'' H 1 2.80 0.01 . 2 . . . . . . . . 5243 1 276 . 1 1 26 26 DA H3' H 1 4.99 0.01 . 1 . . . . . . . . 5243 1 277 . 1 1 26 26 DA H4' H 1 4.39 0.01 . 1 . . . . . . . . 5243 1 278 . 1 1 26 26 DA H5' H 1 4.17 0.01 . 1 . . . . . . . . 5243 1 279 . 1 1 26 26 DA H5'' H 1 4.17 0.01 . 1 . . . . . . . . 5243 1 280 . 1 1 26 26 DA H2 H 1 7.30 0.01 . 1 . . . . . . . . 5243 1 281 . 1 1 26 26 DA H8 H 1 7.94 0.01 . 1 . . . . . . . . 5243 1 282 . 1 1 26 26 DA H61 H 1 6.03 0.01 . 2 . . . . . . . . 5243 1 283 . 1 1 26 26 DA H62 H 1 7.45 0.01 . 2 . . . . . . . . 5243 1 284 . 1 1 27 27 DG H1' H 1 5.42 0.01 . 1 . . . . . . . . 5243 1 285 . 1 1 27 27 DG H2' H 1 2.40 0.01 . 2 . . . . . . . . 5243 1 286 . 1 1 27 27 DG H2'' H 1 2.62 0.01 . 2 . . . . . . . . 5243 1 287 . 1 1 27 27 DG H3' H 1 4.91 0.01 . 1 . . . . . . . . 5243 1 288 . 1 1 27 27 DG H4' H 1 4.33 0.01 . 1 . . . . . . . . 5243 1 289 . 1 1 27 27 DG H1 H 1 12.54 0.01 . 1 . . . . . . . . 5243 1 290 . 1 1 27 27 DG H8 H 1 7.47 0.01 . 1 . . . . . . . . 5243 1 291 . 1 1 28 28 DA H1' H 1 6.03 0.01 . 1 . . . . . . . . 5243 1 292 . 1 1 28 28 DA H2' H 1 2.59 0.01 . 2 . . . . . . . . 5243 1 293 . 1 1 28 28 DA H2'' H 1 2.88 0.01 . 2 . . . . . . . . 5243 1 294 . 1 1 28 28 DA H3' H 1 5.00 0.01 . 1 . . . . . . . . 5243 1 295 . 1 1 28 28 DA H4' H 1 4.44 0.01 . 1 . . . . . . . . 5243 1 296 . 1 1 28 28 DA H5' H 1 4.17 0.01 . 2 . . . . . . . . 5243 1 297 . 1 1 28 28 DA H5'' H 1 4.09 0.01 . 2 . . . . . . . . 5243 1 298 . 1 1 28 28 DA H2 H 1 7.53 0.01 . 1 . . . . . . . . 5243 1 299 . 1 1 28 28 DA H8 H 1 7.92 0.01 . 1 . . . . . . . . 5243 1 300 . 1 1 28 28 DA H61 H 1 5.77 0.01 . 2 . . . . . . . . 5243 1 301 . 1 1 28 28 DA H62 H 1 7.50 0.01 . 2 . . . . . . . . 5243 1 302 . 1 1 29 29 DG H1' H 1 5.78 0.01 . 1 . . . . . . . . 5243 1 303 . 1 1 29 29 DG H2' H 1 2.37 0.01 . 2 . . . . . . . . 5243 1 304 . 1 1 29 29 DG H2'' H 1 2.67 0.01 . 2 . . . . . . . . 5243 1 305 . 1 1 29 29 DG H3' H 1 4.83 0.01 . 1 . . . . . . . . 5243 1 306 . 1 1 29 29 DG H4' H 1 4.38 0.01 . 1 . . . . . . . . 5243 1 307 . 1 1 29 29 DG H5' H 1 4.19 0.01 . 1 . . . . . . . . 5243 1 308 . 1 1 29 29 DG H5'' H 1 4.19 0.01 . 1 . . . . . . . . 5243 1 309 . 1 1 29 29 DG H1 H 1 12.79 0.01 . 1 . . . . . . . . 5243 1 310 . 1 1 29 29 DG H8 H 1 7.47 0.01 . 1 . . . . . . . . 5243 1 311 . 1 1 30 30 DT H1' H 1 5.67 0.01 . 1 . . . . . . . . 5243 1 312 . 1 1 30 30 DT H2' H 1 2.04 0.01 . 2 . . . . . . . . 5243 1 313 . 1 1 30 30 DT H2'' H 1 2.45 0.01 . 2 . . . . . . . . 5243 1 314 . 1 1 30 30 DT H3' H 1 4.87 0.01 . 1 . . . . . . . . 5243 1 315 . 1 1 30 30 DT H4' H 1 4.17 0.01 . 1 . . . . . . . . 5243 1 316 . 1 1 30 30 DT H5' H 1 4.09 0.01 . 1 . . . . . . . . 5243 1 317 . 1 1 30 30 DT H5'' H 1 4.09 0.01 . 1 . . . . . . . . 5243 1 318 . 1 1 30 30 DT H3 H 1 13.45 0.01 . 1 . . . . . . . . 5243 1 319 . 1 1 30 30 DT H6 H 1 7.14 0.01 . 1 . . . . . . . . 5243 1 320 . 1 1 30 30 DT H71 H 1 1.25 0.01 . 1 . . . . . . . . 5243 1 321 . 1 1 30 30 DT H72 H 1 1.25 0.01 . 1 . . . . . . . . 5243 1 322 . 1 1 30 30 DT H73 H 1 1.25 0.01 . 1 . . . . . . . . 5243 1 323 . 1 1 31 31 DA H1' H 1 6.06 0.01 . 1 . . . . . . . . 5243 1 324 . 1 1 31 31 DA H2' H 1 2.74 0.01 . 2 . . . . . . . . 5243 1 325 . 1 1 31 31 DA H2'' H 1 2.90 0.01 . 2 . . . . . . . . 5243 1 326 . 1 1 31 31 DA H3' H 1 5.04 0.01 . 1 . . . . . . . . 5243 1 327 . 1 1 31 31 DA H4' H 1 4.39 0.01 . 1 . . . . . . . . 5243 1 328 . 1 1 31 31 DA H5' H 1 4.17 0.01 . 2 . . . . . . . . 5243 1 329 . 1 1 31 31 DA H5'' H 1 4.05 0.01 . 2 . . . . . . . . 5243 1 330 . 1 1 31 31 DA H2 H 1 7.19 0.01 . 1 . . . . . . . . 5243 1 331 . 1 1 31 31 DA H8 H 1 8.22 0.01 . 1 . . . . . . . . 5243 1 332 . 1 1 31 31 DA H61 H 1 5.62 0.01 . 2 . . . . . . . . 5243 1 333 . 1 1 31 31 DA H62 H 1 7.75 0.01 . 2 . . . . . . . . 5243 1 334 . 1 1 32 32 DG H1' H 1 5.84 0.01 . 1 . . . . . . . . 5243 1 335 . 1 1 32 32 DG H2' H 1 2.45 0.01 . 2 . . . . . . . . 5243 1 336 . 1 1 32 32 DG H2'' H 1 2.67 0.01 . 2 . . . . . . . . 5243 1 337 . 1 1 32 32 DG H3' H 1 4.91 0.01 . 1 . . . . . . . . 5243 1 338 . 1 1 32 32 DG H4' H 1 4.39 0.01 . 1 . . . . . . . . 5243 1 339 . 1 1 32 32 DG H5' H 1 4.17 0.01 . 1 . . . . . . . . 5243 1 340 . 1 1 32 32 DG H5'' H 1 4.17 0.01 . 1 . . . . . . . . 5243 1 341 . 1 1 32 32 DG H1 H 1 12.71 0.01 . 1 . . . . . . . . 5243 1 342 . 1 1 32 32 DG H8 H 1 7.65 0.01 . 1 . . . . . . . . 5243 1 343 . 1 1 33 33 DT H1' H 1 5.84 0.01 . 1 . . . . . . . . 5243 1 344 . 1 1 33 33 DT H2' H 1 1.89 0.01 . 2 . . . . . . . . 5243 1 345 . 1 1 33 33 DT H2'' H 1 2.35 0.01 . 2 . . . . . . . . 5243 1 346 . 1 1 33 33 DT H3' H 1 4.84 0.01 . 1 . . . . . . . . 5243 1 347 . 1 1 33 33 DT H4' H 1 4.18 0.01 . 1 . . . . . . . . 5243 1 348 . 1 1 33 33 DT H5' H 1 4.10 0.01 . 1 . . . . . . . . 5243 1 349 . 1 1 33 33 DT H5'' H 1 4.10 0.01 . 1 . . . . . . . . 5243 1 350 . 1 1 33 33 DT H3 H 1 13.86 0.01 . 1 . . . . . . . . 5243 1 351 . 1 1 33 33 DT H6 H 1 7.14 0.01 . 1 . . . . . . . . 5243 1 352 . 1 1 33 33 DT H71 H 1 1.38 0.01 . 1 . . . . . . . . 5243 1 353 . 1 1 33 33 DT H72 H 1 1.38 0.01 . 1 . . . . . . . . 5243 1 354 . 1 1 33 33 DT H73 H 1 1.38 0.01 . 1 . . . . . . . . 5243 1 355 . 1 1 34 34 DG H1' H 1 6.13 0.01 . 1 . . . . . . . . 5243 1 356 . 1 1 34 34 DG H2' H 1 2.17 0.01 . 2 . . . . . . . . 5243 1 357 . 1 1 34 34 DG H2'' H 1 2.61 0.01 . 2 . . . . . . . . 5243 1 358 . 1 1 34 34 DG H3' H 1 4.69 0.01 . 1 . . . . . . . . 5243 1 359 . 1 1 34 34 DG H4' H 1 4.39 0.01 . 1 . . . . . . . . 5243 1 360 . 1 1 34 34 DG H5' H 1 4.17 0.01 . 2 . . . . . . . . 5243 1 361 . 1 1 34 34 DG H5'' H 1 4.09 0.01 . 2 . . . . . . . . 5243 1 362 . 1 1 34 34 DG H1 H 1 12.90 0.01 . 1 . . . . . . . . 5243 1 363 . 1 1 34 34 DG H8 H 1 7.89 0.01 . 1 . . . . . . . . 5243 1 stop_ save_