data_19159 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19159 _Entry.Title ; Solution NMR structure of the d(GGGGTTGGGGTTTTGGGGAAGGGG) quadruplex in sodium conditions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-04-10 _Entry.Accession_date 2013-04-10 _Entry.Last_release_date 2014-04-16 _Entry.Original_release_date 2014-04-16 _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 'Andreas Ioannis' Karsisiotis . . . 19159 2 Mateus 'Webba da Silva' . . . 19159 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19159 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Folding Topology' . 19159 G-Quadruplex . 19159 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 19159 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 428 19159 '31P chemical shifts' 22 19159 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 1 . . 2014-04-16 2013-04-10 original author . 19159 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19159 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23791747 _Citation.Full_citation . _Citation.Title 'DNA quadruplex folding formalism--a tutorial on quadruplex topologies.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Methods _Citation.Journal_name_full 'Methods (San Diego, Calif.)' _Citation.Journal_volume 64 _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 28 _Citation.Page_last 35 _Citation.Year 2013 _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 'Andreas Ioannis' Karsisiotis . . . 19159 1 2 Christopher 'Webba da Silva' . . . 19159 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19159 _Assembly.ID 1 _Assembly.Name 'd(GGGGTTGGGGTTTTGGGGAAGGGG) quadruplex' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'DNA (5'-D(*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*GP*GP*G)-3')' 1 $DNA_(5'-D(*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*GP*GP*G)-3') A . yes native no no . . . 19159 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*GP*GP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*GP*GP*G)-3') _Entity.Entry_ID 19159 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*GP*GP*G)-3') _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 ; GGGGTTGGGGTTTTGGGGAA GGGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7673.969 _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 . 19159 1 2 . DG . 19159 1 3 . DG . 19159 1 4 . DG . 19159 1 5 . DT . 19159 1 6 . DT . 19159 1 7 . DG . 19159 1 8 . DG . 19159 1 9 . DG . 19159 1 10 . DG . 19159 1 11 . DT . 19159 1 12 . DT . 19159 1 13 . DT . 19159 1 14 . DT . 19159 1 15 . DG . 19159 1 16 . DG . 19159 1 17 . DG . 19159 1 18 . DG . 19159 1 19 . DA . 19159 1 20 . DA . 19159 1 21 . DG . 19159 1 22 . DG . 19159 1 23 . DG . 19159 1 24 . DG . 19159 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 19159 1 . DG 2 2 19159 1 . DG 3 3 19159 1 . DG 4 4 19159 1 . DT 5 5 19159 1 . DT 6 6 19159 1 . DG 7 7 19159 1 . DG 8 8 19159 1 . DG 9 9 19159 1 . DG 10 10 19159 1 . DT 11 11 19159 1 . DT 12 12 19159 1 . DT 13 13 19159 1 . DT 14 14 19159 1 . DG 15 15 19159 1 . DG 16 16 19159 1 . DG 17 17 19159 1 . DG 18 18 19159 1 . DA 19 19 19159 1 . DA 20 20 19159 1 . DG 21 21 19159 1 . DG 22 22 19159 1 . DG 23 23 19159 1 . DG 24 24 19159 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 19159 _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 $DNA_(5'-D(*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*GP*GP*G)-3') . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19159 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 19159 _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 $DNA_(5'-D(*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*GP*GP*G)-3') . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Eurogentec (Belgium)' . . 19159 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_S027(H2O) _Sample.Sf_category sample _Sample.Sf_framecode S027(H2O) _Sample.Entry_ID 19159 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 (5'-D(*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*GP*GP*G)-3')' 'natural abundance' . . 1 $DNA_(5'-D(*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*GP*GP*G)-3') . . . 4 6 mM . . . . 19159 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19159 1 stop_ save_ save_S027(D2O) _Sample.Sf_category sample _Sample.Sf_framecode S027(D2O) _Sample.Entry_ID 19159 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA (5'-D(*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*GP*GP*G)-3')' 'natural abundance' . . 1 $DNA_(5'-D(*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*GP*GP*G)-3') . . . 4 6 mM . . . . 19159 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19159 2 stop_ save_ ####################### # Sample conditions # ####################### save_Exchangeable_protons_278K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Exchangeable_protons_278K _Sample_condition_list.Entry_ID 19159 _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' 25 . mM 19159 1 pH 7.8 . pH 19159 1 pressure 1 . atm 19159 1 temperature 278 . K 19159 1 stop_ save_ save_Non_exchangeable_protons_293K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Non_exchangeable_protons_293K _Sample_condition_list.Entry_ID 19159 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 25 . mM 19159 2 pH 7.8 . pH 19159 2 pressure 1 . atm 19159 2 temperature 293 . K 19159 2 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 19159 _Software.ID 1 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 19159 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19159 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19159 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19159 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19159 2 'data analysis' 19159 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 19159 _Software.ID 3 _Software.Name X-PLOR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 19159 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19159 3 'structure solution' 19159 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19159 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19159 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19159 4 'structure solution' 19159 4 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 19159 _Software.ID 5 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 19159 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19159 5 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 19159 _Software.ID 6 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 19159 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19159 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500 _NMR_spectrometer.Entry_ID 19159 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'VNMRS 500' _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 19159 _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 1 500 Varian 'VNMRS 500' . 500 . . . 19159 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 19159 _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 $NMR_spectrometer_expt . . . . . . . . 1 $S027(H2O) isotropic . . 1 $Exchangeable_protons_278K . . . 1 $500 . . . . . . . . . . . . . . . . 19159 1 2 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $S027(D2O) isotropic . . 2 $Non_exchangeable_protons_293K . . . 1 $500 . . . . . . . . . . . . . . . . 19159 1 3 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $S027(D2O) isotropic . . 2 $Non_exchangeable_protons_293K . . . 1 $500 . . . . . . . . . . . . . . . . 19159 1 4 '2D DQF-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $S027(D2O) isotropic . . 2 $Non_exchangeable_protons_293K . . . 1 $500 . . . . . . . . . . . . . . . . 19159 1 5 '2D [1H-13C] H1(C5)H8 JR HMBC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $S027(H2O) isotropic . . 1 $Exchangeable_protons_278K . . . 1 $500 . . . . . . . . . . . . . . . . 19159 1 6 '2D [1H-31P]-HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $S027(D2O) isotropic . . 2 $Non_exchangeable_protons_293K . . . 1 $500 . . . . . . . . . . . . . . . . 19159 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19159 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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 $500 _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 . _NMR_spec_expt.Software_label . _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_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19159 _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 external direct 1 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 19159 1 P 31 DSS 'methyl protons' . . . . ppm 0 external indirect 0.404808636 . . . . . . . . . 19159 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_non_exchangeable_protons_293K _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_non_exchangeable_protons_293K _Assigned_chem_shift_list.Entry_ID 19159 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $Non_exchangeable_protons_293K _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H NOESY' . . . 19159 1 3 '2D 1H-1H TOCSY' . . . 19159 1 4 '2D DQF-COSY' . . . 19159 1 6 '2D [1H-31P]-HSQC' . . . 19159 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DG H1' H 1 5.738 0.002 . 1 . . . A 1 DG H1' . 19159 1 2 . 1 1 1 1 DG H2' H 1 2.388 0.005 . 1 . . . A 1 DG H2' . 19159 1 3 . 1 1 1 1 DG H2'' H 1 2.785 0.007 . 1 . . . A 1 DG H2'' . 19159 1 4 . 1 1 1 1 DG H3' H 1 4.858 0.002 . 1 . . . A 1 DG H3' . 19159 1 5 . 1 1 1 1 DG H4' H 1 4.281 0.002 . 1 . . . A 1 DG H4' . 19159 1 6 . 1 1 1 1 DG H5' H 1 3.910 0.004 . 1 . . . A 1 DG H5' . 19159 1 7 . 1 1 1 1 DG H5'' H 1 3.789 0.005 . 1 . . . A 1 DG H5'' . 19159 1 8 . 1 1 1 1 DG H8 H 1 7.308 0.002 . 1 . . . A 1 DG H8 . 19159 1 9 . 1 1 2 2 DG H1' H 1 5.698 0.001 . 1 . . . A 2 DG H1' . 19159 1 10 . 1 1 2 2 DG H2' H 1 2.531 0.003 . 1 . . . A 2 DG H2' . 19159 1 11 . 1 1 2 2 DG H2'' H 1 2.812 0.008 . 1 . . . A 2 DG H2'' . 19159 1 12 . 1 1 2 2 DG H3' H 1 5.071 0.001 . 1 . . . A 2 DG H3' . 19159 1 13 . 1 1 2 2 DG H4' H 1 4.227 0.006 . 1 . . . A 2 DG H4' . 19159 1 14 . 1 1 2 2 DG H5' H 1 4.127 0.005 . 1 . . . A 2 DG H5' . 19159 1 15 . 1 1 2 2 DG H5'' H 1 4.148 0.003 . 1 . . . A 2 DG H5'' . 19159 1 16 . 1 1 2 2 DG H8 H 1 7.908 0.000 . 1 . . . A 2 DG H8 . 19159 1 17 . 1 1 2 2 DG P P 31 -4.016 0.001 . 1 . . . A 2 DG P . 19159 1 18 . 1 1 3 3 DG H1' H 1 5.863 0.003 . 1 . . . A 3 DG H1' . 19159 1 19 . 1 1 3 3 DG H2' H 1 2.745 0.004 . 1 . . . A 3 DG H2' . 19159 1 20 . 1 1 3 3 DG H2'' H 1 2.482 0.003 . 1 . . . A 3 DG H2'' . 19159 1 21 . 1 1 3 3 DG H3' H 1 4.903 0.003 . 1 . . . A 3 DG H3' . 19159 1 22 . 1 1 3 3 DG H4' H 1 4.257 0.002 . 1 . . . A 3 DG H4' . 19159 1 23 . 1 1 3 3 DG H5' H 1 4.053 0.002 . 2 . . . A 3 DG H5' . 19159 1 24 . 1 1 3 3 DG H8 H 1 7.572 0.001 . 1 . . . A 3 DG H8 . 19159 1 25 . 1 1 3 3 DG P P 31 -3.425 0.001 . 1 . . . A 3 DG P . 19159 1 26 . 1 1 4 4 DG H1' H 1 5.768 0.002 . 1 . . . A 4 DG H1' . 19159 1 27 . 1 1 4 4 DG H2' H 1 2.568 0.003 . 2 . . . A 4 DG H2' . 19159 1 28 . 1 1 4 4 DG H3' H 1 4.881 0.002 . 1 . . . A 4 DG H3' . 19159 1 29 . 1 1 4 4 DG H4' H 1 4.490 0.002 . 1 . . . A 4 DG H4' . 19159 1 30 . 1 1 4 4 DG H5' H 1 4.062 0.005 . 2 . . . A 4 DG H5' . 19159 1 31 . 1 1 4 4 DG H8 H 1 8.008 0.001 . 1 . . . A 4 DG H8 . 19159 1 32 . 1 1 4 4 DG P P 31 -4.171 0.001 . 1 . . . A 4 DG P . 19159 1 33 . 1 1 5 5 DT H1' H 1 5.767 0.002 . 1 . . . A 5 DT H1' . 19159 1 34 . 1 1 5 5 DT H2' H 1 2.310 0.010 . 1 . . . A 5 DT H2' . 19159 1 35 . 1 1 5 5 DT H2'' H 1 1.866 0.004 . 1 . . . A 5 DT H2'' . 19159 1 36 . 1 1 5 5 DT H3' H 1 4.699 0.003 . 1 . . . A 5 DT H3' . 19159 1 37 . 1 1 5 5 DT H4' H 1 4.315 0.004 . 1 . . . A 5 DT H4' . 19159 1 38 . 1 1 5 5 DT H5' H 1 4.270 0.003 . 1 . . . A 5 DT H5' . 19159 1 39 . 1 1 5 5 DT H5'' H 1 4.042 0.006 . 1 . . . A 5 DT H5'' . 19159 1 40 . 1 1 5 5 DT H6 H 1 7.770 0.001 . 1 . . . A 5 DT H6 . 19159 1 41 . 1 1 5 5 DT H71 H 1 2.008 0.001 . 1 . . . A 5 DT H7 . 19159 1 42 . 1 1 5 5 DT H72 H 1 2.008 0.001 . 1 . . . A 5 DT H7 . 19159 1 43 . 1 1 5 5 DT H73 H 1 2.008 0.001 . 1 . . . A 5 DT H7 . 19159 1 44 . 1 1 5 5 DT P P 31 -3.762 0.000 . 1 . . . A 5 DT P . 19159 1 45 . 1 1 6 6 DT H1' H 1 5.699 0.001 . 1 . . . A 6 DT H1' . 19159 1 46 . 1 1 6 6 DT H2' H 1 1.722 0.008 . 1 . . . A 6 DT H2' . 19159 1 47 . 1 1 6 6 DT H2'' H 1 1.856 0.006 . 1 . . . A 6 DT H2'' . 19159 1 48 . 1 1 6 6 DT H3' H 1 4.298 0.002 . 1 . . . A 6 DT H3' . 19159 1 49 . 1 1 6 6 DT H4' H 1 2.369 0.002 . 1 . . . A 6 DT H4' . 19159 1 50 . 1 1 6 6 DT H5' H 1 3.595 0.003 . 1 . . . A 6 DT H5' . 19159 1 51 . 1 1 6 6 DT H5'' H 1 3.301 0.003 . 1 . . . A 6 DT H5'' . 19159 1 52 . 1 1 6 6 DT H6 H 1 7.084 0.002 . 1 . . . A 6 DT H6 . 19159 1 53 . 1 1 6 6 DT H71 H 1 1.215 0.001 . 1 . . . A 6 DT H7 . 19159 1 54 . 1 1 6 6 DT H72 H 1 1.215 0.001 . 1 . . . A 6 DT H7 . 19159 1 55 . 1 1 6 6 DT H73 H 1 1.215 0.001 . 1 . . . A 6 DT H7 . 19159 1 56 . 1 1 6 6 DT P P 31 -5.209 0.000 . 1 . . . A 6 DT P . 19159 1 57 . 1 1 7 7 DG H1' H 1 5.990 0.002 . 1 . . . A 7 DG H1' . 19159 1 58 . 1 1 7 7 DG H2' H 1 3.532 0.003 . 1 . . . A 7 DG H2' . 19159 1 59 . 1 1 7 7 DG H2'' H 1 2.707 0.003 . 1 . . . A 7 DG H2'' . 19159 1 60 . 1 1 7 7 DG H3' H 1 4.758 0.002 . 1 . . . A 7 DG H3' . 19159 1 61 . 1 1 7 7 DG H4' H 1 4.589 0.003 . 1 . . . A 7 DG H4' . 19159 1 62 . 1 1 7 7 DG H5' H 1 4.283 0.003 . 1 . . . A 7 DG H5' . 19159 1 63 . 1 1 7 7 DG H5'' H 1 3.865 0.004 . 1 . . . A 7 DG H5'' . 19159 1 64 . 1 1 7 7 DG H8 H 1 7.272 0.001 . 1 . . . A 7 DG H8 . 19159 1 65 . 1 1 7 7 DG P P 31 -3.824 0.002 . 1 . . . A 7 DG P . 19159 1 66 . 1 1 8 8 DG H1' H 1 5.857 0.001 . 1 . . . A 8 DG H1' . 19159 1 67 . 1 1 8 8 DG H2' H 1 2.751 0.001 . 1 . . . A 8 DG H2' . 19159 1 68 . 1 1 8 8 DG H2'' H 1 3.053 0.004 . 1 . . . A 8 DG H2'' . 19159 1 69 . 1 1 8 8 DG H3' H 1 5.084 0.002 . 1 . . . A 8 DG H3' . 19159 1 70 . 1 1 8 8 DG H4' H 1 4.318 0.002 . 1 . . . A 8 DG H4' . 19159 1 71 . 1 1 8 8 DG H5' H 1 4.202 0.006 . 2 . . . A 8 DG H5' . 19159 1 72 . 1 1 8 8 DG H8 H 1 8.054 0.001 . 1 . . . A 8 DG H8 . 19159 1 73 . 1 1 8 8 DG P P 31 -4.270 0.000 . 1 . . . A 8 DG P . 19159 1 74 . 1 1 9 9 DG H1' H 1 5.951 0.002 . 1 . . . A 9 DG H1' . 19159 1 75 . 1 1 9 9 DG H2' H 1 2.891 0.002 . 1 . . . A 9 DG H2' . 19159 1 76 . 1 1 9 9 DG H2'' H 1 2.625 0.007 . 1 . . . A 9 DG H2'' . 19159 1 77 . 1 1 9 9 DG H3' H 1 5.040 0.001 . 1 . . . A 9 DG H3' . 19159 1 78 . 1 1 9 9 DG H4' H 1 4.354 0.003 . 1 . . . A 9 DG H4' . 19159 1 79 . 1 1 9 9 DG H5' H 1 4.193 0.008 . 2 . . . A 9 DG H5' . 19159 1 80 . 1 1 9 9 DG H8 H 1 7.546 0.001 . 1 . . . A 9 DG H8 . 19159 1 81 . 1 1 9 9 DG P P 31 -3.889 0.001 . 1 . . . A 9 DG P . 19159 1 82 . 1 1 10 10 DG H1' H 1 5.903 0.001 . 1 . . . A 10 DG H1' . 19159 1 83 . 1 1 10 10 DG H2' H 1 2.588 0.003 . 1 . . . A 10 DG H2' . 19159 1 84 . 1 1 10 10 DG H2'' H 1 2.713 0.003 . 1 . . . A 10 DG H2'' . 19159 1 85 . 1 1 10 10 DG H3' H 1 4.968 0.002 . 1 . . . A 10 DG H3' . 19159 1 86 . 1 1 10 10 DG H4' H 1 4.485 0.003 . 1 . . . A 10 DG H4' . 19159 1 87 . 1 1 10 10 DG H5' H 1 4.038 0.004 . 2 . . . A 10 DG H5' . 19159 1 88 . 1 1 10 10 DG H8 H 1 8.021 0.000 . 1 . . . A 10 DG H8 . 19159 1 89 . 1 1 10 10 DG P P 31 -3.996 0.001 . 1 . . . A 10 DG P . 19159 1 90 . 1 1 11 11 DT H1' H 1 5.377 0.001 . 1 . . . A 11 DT H1' . 19159 1 91 . 1 1 11 11 DT H2' H 1 1.300 0.003 . 1 . . . A 11 DT H2' . 19159 1 92 . 1 1 11 11 DT H2'' H 1 2.071 0.003 . 1 . . . A 11 DT H2'' . 19159 1 93 . 1 1 11 11 DT H3' H 1 4.450 0.003 . 1 . . . A 11 DT H3' . 19159 1 94 . 1 1 11 11 DT H4' H 1 3.851 0.001 . 1 . . . A 11 DT H4' . 19159 1 95 . 1 1 11 11 DT H5' H 1 3.790 0.000 . 1 . . . A 11 DT H5' . 19159 1 96 . 1 1 11 11 DT H5'' H 1 3.931 0.001 . 1 . . . A 11 DT H5'' . 19159 1 97 . 1 1 11 11 DT H6 H 1 6.971 0.002 . 1 . . . A 11 DT H6 . 19159 1 98 . 1 1 11 11 DT H71 H 1 1.751 0.002 . 1 . . . A 11 DT H7 . 19159 1 99 . 1 1 11 11 DT H72 H 1 1.751 0.002 . 1 . . . A 11 DT H7 . 19159 1 100 . 1 1 11 11 DT H73 H 1 1.751 0.002 . 1 . . . A 11 DT H7 . 19159 1 101 . 1 1 11 11 DT P P 31 -4.529 0.001 . 1 . . . A 11 DT P . 19159 1 102 . 1 1 12 12 DT H1' H 1 5.325 0.002 . 1 . . . A 12 DT H1' . 19159 1 103 . 1 1 12 12 DT H2' H 1 2.089 0.005 . 1 . . . A 12 DT H2' . 19159 1 104 . 1 1 12 12 DT H2'' H 1 1.886 0.004 . 1 . . . A 12 DT H2'' . 19159 1 105 . 1 1 12 12 DT H3' H 1 4.539 0.002 . 1 . . . A 12 DT H3' . 19159 1 106 . 1 1 12 12 DT H4' H 1 3.463 0.002 . 1 . . . A 12 DT H4' . 19159 1 107 . 1 1 12 12 DT H5' H 1 3.554 0.003 . 1 . . . A 12 DT H5' . 19159 1 108 . 1 1 12 12 DT H5'' H 1 3.391 0.002 . 1 . . . A 12 DT H5'' . 19159 1 109 . 1 1 12 12 DT H6 H 1 7.219 0.001 . 1 . . . A 12 DT H6 . 19159 1 110 . 1 1 12 12 DT H71 H 1 1.538 0.002 . 1 . . . A 12 DT H7 . 19159 1 111 . 1 1 12 12 DT H72 H 1 1.538 0.002 . 1 . . . A 12 DT H7 . 19159 1 112 . 1 1 12 12 DT H73 H 1 1.538 0.002 . 1 . . . A 12 DT H7 . 19159 1 113 . 1 1 12 12 DT P P 31 -4.337 0.001 . 1 . . . A 12 DT P . 19159 1 114 . 1 1 13 13 DT H1' H 1 5.407 0.001 . 1 . . . A 13 DT H1' . 19159 1 115 . 1 1 13 13 DT H2' H 1 1.602 0.003 . 1 . . . A 13 DT H2' . 19159 1 116 . 1 1 13 13 DT H2'' H 1 2.202 0.004 . 1 . . . A 13 DT H2'' . 19159 1 117 . 1 1 13 13 DT H3' H 1 4.670 0.002 . 1 . . . A 13 DT H3' . 19159 1 118 . 1 1 13 13 DT H4' H 1 4.447 0.002 . 1 . . . A 13 DT H4' . 19159 1 119 . 1 1 13 13 DT H5' H 1 4.069 0.005 . 1 . . . A 13 DT H5' . 19159 1 120 . 1 1 13 13 DT H5'' H 1 3.932 0.003 . 1 . . . A 13 DT H5'' . 19159 1 121 . 1 1 13 13 DT H6 H 1 7.113 0.000 . 1 . . . A 13 DT H6 . 19159 1 122 . 1 1 13 13 DT H71 H 1 1.465 0.001 . 1 . . . A 13 DT H7 . 19159 1 123 . 1 1 13 13 DT H72 H 1 1.465 0.001 . 1 . . . A 13 DT H7 . 19159 1 124 . 1 1 13 13 DT H73 H 1 1.465 0.001 . 1 . . . A 13 DT H7 . 19159 1 125 . 1 1 13 13 DT P P 31 -3.866 0.001 . 1 . . . A 13 DT P . 19159 1 126 . 1 1 14 14 DT H1' H 1 6.252 0.001 . 1 . . . A 14 DT H1' . 19159 1 127 . 1 1 14 14 DT H2' H 1 2.066 0.003 . 1 . . . A 14 DT H2' . 19159 1 128 . 1 1 14 14 DT H2'' H 1 2.381 0.004 . 1 . . . A 14 DT H2'' . 19159 1 129 . 1 1 14 14 DT H3' H 1 4.558 0.001 . 1 . . . A 14 DT H3' . 19159 1 130 . 1 1 14 14 DT H4' H 1 3.162 0.002 . 1 . . . A 14 DT H4' . 19159 1 131 . 1 1 14 14 DT H5' H 1 2.639 0.002 . 1 . . . A 14 DT H5' . 19159 1 132 . 1 1 14 14 DT H5'' H 1 2.879 0.004 . 1 . . . A 14 DT H5'' . 19159 1 133 . 1 1 14 14 DT H6 H 1 7.621 0.001 . 1 . . . A 14 DT H6 . 19159 1 134 . 1 1 14 14 DT H71 H 1 1.706 0.001 . 1 . . . A 14 DT H7 . 19159 1 135 . 1 1 14 14 DT H72 H 1 1.706 0.001 . 1 . . . A 14 DT H7 . 19159 1 136 . 1 1 14 14 DT H73 H 1 1.706 0.001 . 1 . . . A 14 DT H7 . 19159 1 137 . 1 1 14 14 DT P P 31 -5.343 0.000 . 1 . . . A 14 DT P . 19159 1 138 . 1 1 15 15 DG H1' H 1 6.220 0.002 . 1 . . . A 15 DG H1' . 19159 1 139 . 1 1 15 15 DG H2' H 1 3.557 0.007 . 1 . . . A 15 DG H2' . 19159 1 140 . 1 1 15 15 DG H2'' H 1 2.878 0.004 . 1 . . . A 15 DG H2'' . 19159 1 141 . 1 1 15 15 DG H3' H 1 4.943 0.002 . 1 . . . A 15 DG H3' . 19159 1 142 . 1 1 15 15 DG H4' H 1 4.717 0.007 . 1 . . . A 15 DG H4' . 19159 1 143 . 1 1 15 15 DG H5' H 1 4.496 0.001 . 1 . . . A 15 DG H5' . 19159 1 144 . 1 1 15 15 DG H5'' H 1 4.142 0.004 . 1 . . . A 15 DG H5'' . 19159 1 145 . 1 1 15 15 DG H8 H 1 7.597 0.001 . 1 . . . A 15 DG H8 . 19159 1 146 . 1 1 15 15 DG P P 31 -3.984 0.001 . 1 . . . A 15 DG P . 19159 1 147 . 1 1 16 16 DG H1' H 1 6.232 0.002 . 1 . . . A 16 DG H1' . 19159 1 148 . 1 1 16 16 DG H2' H 1 2.572 0.002 . 1 . . . A 16 DG H2' . 19159 1 149 . 1 1 16 16 DG H2'' H 1 2.753 0.003 . 1 . . . A 16 DG H2'' . 19159 1 150 . 1 1 16 16 DG H3' H 1 5.057 0.003 . 1 . . . A 16 DG H3' . 19159 1 151 . 1 1 16 16 DG H4' H 1 4.516 0.002 . 1 . . . A 16 DG H4' . 19159 1 152 . 1 1 16 16 DG H5' H 1 4.328 0.003 . 2 . . . A 16 DG H5' . 19159 1 153 . 1 1 16 16 DG H8 H 1 7.215 0.001 . 1 . . . A 16 DG H8 . 19159 1 154 . 1 1 17 17 DG H1' H 1 5.933 0.003 . 1 . . . A 17 DG H1' . 19159 1 155 . 1 1 17 17 DG H2' H 1 3.176 0.002 . 1 . . . A 17 DG H2' . 19159 1 156 . 1 1 17 17 DG H2'' H 1 2.433 0.003 . 1 . . . A 17 DG H2'' . 19159 1 157 . 1 1 17 17 DG H3' H 1 5.080 0.002 . 1 . . . A 17 DG H3' . 19159 1 158 . 1 1 17 17 DG H4' H 1 4.485 0.002 . 1 . . . A 17 DG H4' . 19159 1 159 . 1 1 17 17 DG H5' H 1 4.056 0.002 . 1 . . . A 17 DG H5' . 19159 1 160 . 1 1 17 17 DG H5'' H 1 4.325 0.003 . 1 . . . A 17 DG H5'' . 19159 1 161 . 1 1 17 17 DG H8 H 1 7.330 0.001 . 1 . . . A 17 DG H8 . 19159 1 162 . 1 1 17 17 DG P P 31 -4.057 0.001 . 1 . . . A 17 DG P . 19159 1 163 . 1 1 18 18 DG H1' H 1 6.122 0.001 . 1 . . . A 18 DG H1' . 19159 1 164 . 1 1 18 18 DG H2' H 1 2.959 0.002 . 1 . . . A 18 DG H2' . 19159 1 165 . 1 1 18 18 DG H2'' H 1 2.714 0.003 . 1 . . . A 18 DG H2'' . 19159 1 166 . 1 1 18 18 DG H3' H 1 5.124 0.001 . 1 . . . A 18 DG H3' . 19159 1 167 . 1 1 18 18 DG H4' H 1 4.457 0.004 . 1 . . . A 18 DG H4' . 19159 1 168 . 1 1 18 18 DG H5' H 1 4.109 0.006 . 1 . . . A 18 DG H5' . 19159 1 169 . 1 1 18 18 DG H5'' H 1 4.252 0.005 . 1 . . . A 18 DG H5'' . 19159 1 170 . 1 1 18 18 DG H8 H 1 7.717 0.001 . 1 . . . A 18 DG H8 . 19159 1 171 . 1 1 18 18 DG P P 31 -3.730 0.000 . 1 . . . A 18 DG P . 19159 1 172 . 1 1 19 19 DA H1' H 1 6.419 0.001 . 1 . . . A 19 DA H1' . 19159 1 173 . 1 1 19 19 DA H2 H 1 7.766 0.002 . 1 . . . A 19 DA H2 . 19159 1 174 . 1 1 19 19 DA H2' H 1 2.801 0.010 . 1 . . . A 19 DA H2' . 19159 1 175 . 1 1 19 19 DA H2'' H 1 2.951 0.002 . 1 . . . A 19 DA H2'' . 19159 1 176 . 1 1 19 19 DA H3' H 1 5.196 0.003 . 1 . . . A 19 DA H3' . 19159 1 177 . 1 1 19 19 DA H4' H 1 4.528 0.006 . 1 . . . A 19 DA H4' . 19159 1 178 . 1 1 19 19 DA H5' H 1 4.366 0.008 . 1 . . . A 19 DA H5' . 19159 1 179 . 1 1 19 19 DA H5'' H 1 4.336 0.004 . 1 . . . A 19 DA H5'' . 19159 1 180 . 1 1 19 19 DA H8 H 1 8.486 0.001 . 1 . . . A 19 DA H8 . 19159 1 181 . 1 1 19 19 DA P P 31 -2.153 0.001 . 1 . . . A 19 DA P . 19159 1 182 . 1 1 20 20 DA H1' H 1 6.263 0.004 . 1 . . . A 20 DA H1' . 19159 1 183 . 1 1 20 20 DA H2 H 1 7.912 0.000 . 1 . . . A 20 DA H2 . 19159 1 184 . 1 1 20 20 DA H2' H 1 2.971 0.005 . 1 . . . A 20 DA H2' . 19159 1 185 . 1 1 20 20 DA H2'' H 1 2.808 0.003 . 1 . . . A 20 DA H2'' . 19159 1 186 . 1 1 20 20 DA H3' H 1 5.115 0.004 . 1 . . . A 20 DA H3' . 19159 1 187 . 1 1 20 20 DA H4' H 1 4.488 0.005 . 1 . . . A 20 DA H4' . 19159 1 188 . 1 1 20 20 DA H5' H 1 4.078 0.006 . 1 . . . A 20 DA H5' . 19159 1 189 . 1 1 20 20 DA H5'' H 1 4.242 0.005 . 1 . . . A 20 DA H5'' . 19159 1 190 . 1 1 20 20 DA H8 H 1 8.054 0.001 . 1 . . . A 20 DA H8 . 19159 1 191 . 1 1 20 20 DA P P 31 -3.229 0.001 . 1 . . . A 20 DA P . 19159 1 192 . 1 1 21 21 DG H1' H 1 6.211 0.002 . 1 . . . A 21 DG H1' . 19159 1 193 . 1 1 21 21 DG H2' H 1 3.514 0.007 . 1 . . . A 21 DG H2' . 19159 1 194 . 1 1 21 21 DG H2'' H 1 3.018 0.003 . 1 . . . A 21 DG H2'' . 19159 1 195 . 1 1 21 21 DG H3' H 1 5.031 0.002 . 1 . . . A 21 DG H3' . 19159 1 196 . 1 1 21 21 DG H4' H 1 4.443 0.004 . 1 . . . A 21 DG H4' . 19159 1 197 . 1 1 21 21 DG H5' H 1 4.494 0.001 . 1 . . . A 21 DG H5' . 19159 1 198 . 1 1 21 21 DG H5'' H 1 4.298 0.004 . 1 . . . A 21 DG H5'' . 19159 1 199 . 1 1 21 21 DG H8 H 1 7.539 0.000 . 1 . . . A 21 DG H8 . 19159 1 200 . 1 1 21 21 DG P P 31 -2.888 0.001 . 1 . . . A 21 DG P . 19159 1 201 . 1 1 22 22 DG H1' H 1 6.214 0.003 . 1 . . . A 22 DG H1' . 19159 1 202 . 1 1 22 22 DG H2' H 1 2.520 0.004 . 1 . . . A 22 DG H2' . 19159 1 203 . 1 1 22 22 DG H2'' H 1 2.616 0.006 . 1 . . . A 22 DG H2'' . 19159 1 204 . 1 1 22 22 DG H3' H 1 4.998 0.002 . 1 . . . A 22 DG H3' . 19159 1 205 . 1 1 22 22 DG H4' H 1 4.519 0.002 . 1 . . . A 22 DG H4' . 19159 1 206 . 1 1 22 22 DG H5' H 1 4.366 0.003 . 2 . . . A 22 DG H5' . 19159 1 207 . 1 1 22 22 DG H8 H 1 7.179 0.001 . 1 . . . A 22 DG H8 . 19159 1 208 . 1 1 22 22 DG P P 31 -3.579 0.005 . 1 . . . A 22 DG P . 19159 1 209 . 1 1 23 23 DG H1' H 1 6.095 0.003 . 1 . . . A 23 DG H1' . 19159 1 210 . 1 1 23 23 DG H2' H 1 3.600 0.010 . 1 . . . A 23 DG H2' . 19159 1 211 . 1 1 23 23 DG H2'' H 1 2.993 0.004 . 1 . . . A 23 DG H2'' . 19159 1 212 . 1 1 23 23 DG H3' H 1 5.119 0.002 . 1 . . . A 23 DG H3' . 19159 1 213 . 1 1 23 23 DG H4' H 1 4.261 0.007 . 1 . . . A 23 DG H4' . 19159 1 214 . 1 1 23 23 DG H5' H 1 4.573 0.004 . 1 . . . A 23 DG H5' . 19159 1 215 . 1 1 23 23 DG H5'' H 1 4.730 0.007 . 1 . . . A 23 DG H5'' . 19159 1 216 . 1 1 23 23 DG H8 H 1 7.320 0.002 . 1 . . . A 23 DG H8 . 19159 1 217 . 1 1 23 23 DG P P 31 -3.915 0.001 . 1 . . . A 23 DG P . 19159 1 218 . 1 1 24 24 DG H1' H 1 6.376 0.002 . 1 . . . A 24 DG H1' . 19159 1 219 . 1 1 24 24 DG H2' H 1 2.768 0.002 . 1 . . . A 24 DG H2' . 19159 1 220 . 1 1 24 24 DG H2'' H 1 2.527 0.005 . 1 . . . A 24 DG H2'' . 19159 1 221 . 1 1 24 24 DG H3' H 1 4.839 0.006 . 1 . . . A 24 DG H3' . 19159 1 222 . 1 1 24 24 DG H4' H 1 4.349 0.004 . 1 . . . A 24 DG H4' . 19159 1 223 . 1 1 24 24 DG H5' H 1 4.106 0.003 . 1 . . . A 24 DG H5' . 19159 1 224 . 1 1 24 24 DG H5'' H 1 4.263 0.000 . 1 . . . A 24 DG H5'' . 19159 1 225 . 1 1 24 24 DG H8 H 1 8.361 0.000 . 1 . . . A 24 DG H8 . 19159 1 226 . 1 1 24 24 DG P P 31 -3.777 0.002 . 1 . . . A 24 DG P . 19159 1 stop_ save_ save_assigned_chem_shift_list_non_exchangeable_protons_278K _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_non_exchangeable_protons_278K _Assigned_chem_shift_list.Entry_ID 19159 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Exchangeable_protons_278K _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 19159 2 5 '2D [1H-13C] H1(C5)H8 JR HMBC' . . . 19159 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 . 1 1 1 1 DG H1 H 1 11.727 0.001 . 1 . . . A 1 DG H1 . 19159 2 2 . 1 1 1 1 DG H1' H 1 5.675 0.004 . 1 . . . A 1 DG H1' . 19159 2 3 . 1 1 1 1 DG H2' H 1 2.304 0.004 . 1 . . . A 1 DG H2' . 19159 2 4 . 1 1 1 1 DG H2'' H 1 2.716 0.005 . 1 . . . A 1 DG H2'' . 19159 2 5 . 1 1 1 1 DG H3' H 1 4.787 0.001 . 1 . . . A 1 DG H3' . 19159 2 6 . 1 1 1 1 DG H4' H 1 4.217 0.005 . 1 . . . A 1 DG H4' . 19159 2 7 . 1 1 1 1 DG H8 H 1 7.278 0.001 . 1 . . . A 1 DG H8 . 19159 2 8 . 1 1 1 1 DG H21 H 1 10.904 0.003 . 1 . . . A 1 DG H21 . 19159 2 9 . 1 1 1 1 DG H22 H 1 6.087 0.001 . 1 . . . A 1 DG H22 . 19159 2 10 . 1 1 2 2 DG H1 H 1 11.876 0.001 . 1 . . . A 2 DG H1 . 19159 2 11 . 1 1 2 2 DG H1' H 1 5.627 0.001 . 1 . . . A 2 DG H1' . 19159 2 12 . 1 1 2 2 DG H2' H 1 2.445 0.001 . 1 . . . A 2 DG H2' . 19159 2 13 . 1 1 2 2 DG H2'' H 1 2.743 0.007 . 1 . . . A 2 DG H2'' . 19159 2 14 . 1 1 2 2 DG H3' H 1 4.993 0.000 . 1 . . . A 2 DG H3' . 19159 2 15 . 1 1 2 2 DG H4' H 1 4.149 0.004 . 1 . . . A 2 DG H4' . 19159 2 16 . 1 1 2 2 DG H8 H 1 7.860 0.001 . 1 . . . A 2 DG H8 . 19159 2 17 . 1 1 2 2 DG H21 H 1 9.691 0.007 . 1 . . . A 2 DG H21 . 19159 2 18 . 1 1 3 3 DG H1 H 1 10.575 0.002 . 1 . . . A 3 DG H1 . 19159 2 19 . 1 1 3 3 DG H1' H 1 5.805 0.001 . 1 . . . A 3 DG H1' . 19159 2 20 . 1 1 3 3 DG H2'' H 1 2.429 0.009 . 1 . . . A 3 DG H2'' . 19159 2 21 . 1 1 3 3 DG H3' H 1 4.835 0.004 . 1 . . . A 3 DG H3' . 19159 2 22 . 1 1 3 3 DG H4' H 1 4.191 0.004 . 1 . . . A 3 DG H4' . 19159 2 23 . 1 1 3 3 DG H8 H 1 7.501 0.002 . 1 . . . A 3 DG H8 . 19159 2 24 . 1 1 3 3 DG H21 H 1 9.685 0.003 . 1 . . . A 3 DG H21 . 19159 2 25 . 1 1 3 3 DG H22 H 1 6.766 0.004 . 1 . . . A 3 DG H22 . 19159 2 26 . 1 1 4 4 DG H1 H 1 10.897 0.002 . 1 . . . A 4 DG H1 . 19159 2 27 . 1 1 4 4 DG H1' H 1 5.687 0.006 . 1 . . . A 4 DG H1' . 19159 2 28 . 1 1 4 4 DG H2' H 1 2.516 0.002 . 2 . . . A 4 DG H2' . 19159 2 29 . 1 1 4 4 DG H3' H 1 4.817 0.000 . 1 . . . A 4 DG H3' . 19159 2 30 . 1 1 4 4 DG H4' H 1 4.420 0.002 . 1 . . . A 4 DG H4' . 19159 2 31 . 1 1 4 4 DG H8 H 1 7.950 0.002 . 1 . . . A 4 DG H8 . 19159 2 32 . 1 1 4 4 DG H21 H 1 9.314 0.000 . 1 . . . A 4 DG H21 . 19159 2 33 . 1 1 4 4 DG H22 H 1 7.046 0.005 . 1 . . . A 4 DG H22 . 19159 2 34 . 1 1 5 5 DT H2' H 1 2.217 0.001 . 1 . . . A 5 DT H2' . 19159 2 35 . 1 1 5 5 DT H3' H 1 4.608 0.006 . 1 . . . A 5 DT H3' . 19159 2 36 . 1 1 5 5 DT H5'' H 1 3.989 0.000 . 1 . . . A 5 DT H5'' . 19159 2 37 . 1 1 5 5 DT H6 H 1 7.695 0.002 . 1 . . . A 5 DT H6 . 19159 2 38 . 1 1 5 5 DT H71 H 1 1.921 0.001 . 1 . . . A 5 DT H7 . 19159 2 39 . 1 1 5 5 DT H72 H 1 1.921 0.001 . 1 . . . A 5 DT H7 . 19159 2 40 . 1 1 5 5 DT H73 H 1 1.921 0.001 . 1 . . . A 5 DT H7 . 19159 2 41 . 1 1 6 6 DT H1' H 1 5.670 0.006 . 1 . . . A 6 DT H1' . 19159 2 42 . 1 1 6 6 DT H2' H 1 1.667 0.001 . 1 . . . A 6 DT H2' . 19159 2 43 . 1 1 6 6 DT H2'' H 1 1.794 0.003 . 1 . . . A 6 DT H2'' . 19159 2 44 . 1 1 6 6 DT H3' H 1 4.223 0.002 . 1 . . . A 6 DT H3' . 19159 2 45 . 1 1 6 6 DT H6 H 1 7.010 0.002 . 1 . . . A 6 DT H6 . 19159 2 46 . 1 1 6 6 DT H71 H 1 1.153 0.001 . 1 . . . A 6 DT H7 . 19159 2 47 . 1 1 6 6 DT H72 H 1 1.153 0.001 . 1 . . . A 6 DT H7 . 19159 2 48 . 1 1 6 6 DT H73 H 1 1.153 0.001 . 1 . . . A 6 DT H7 . 19159 2 49 . 1 1 7 7 DG H1 H 1 11.689 0.001 . 1 . . . A 7 DG H1 . 19159 2 50 . 1 1 7 7 DG H1' H 1 5.931 0.003 . 1 . . . A 7 DG H1' . 19159 2 51 . 1 1 7 7 DG H2' H 1 3.460 0.001 . 1 . . . A 7 DG H2' . 19159 2 52 . 1 1 7 7 DG H2'' H 1 2.631 0.000 . 1 . . . A 7 DG H2'' . 19159 2 53 . 1 1 7 7 DG H3' H 1 4.694 0.003 . 1 . . . A 7 DG H3' . 19159 2 54 . 1 1 7 7 DG H4' H 1 4.534 0.001 . 1 . . . A 7 DG H4' . 19159 2 55 . 1 1 7 7 DG H5'' H 1 3.799 0.001 . 1 . . . A 7 DG H5'' . 19159 2 56 . 1 1 7 7 DG H8 H 1 7.215 0.001 . 1 . . . A 7 DG H8 . 19159 2 57 . 1 1 7 7 DG H21 H 1 10.056 0.000 . 1 . . . A 7 DG H21 . 19159 2 58 . 1 1 7 7 DG H22 H 1 6.305 0.004 . 1 . . . A 7 DG H22 . 19159 2 59 . 1 1 8 8 DG H1 H 1 11.407 0.005 . 1 . . . A 8 DG H1 . 19159 2 60 . 1 1 8 8 DG H1' H 1 5.793 0.004 . 1 . . . A 8 DG H1' . 19159 2 61 . 1 1 8 8 DG H2' H 1 2.647 0.005 . 1 . . . A 8 DG H2' . 19159 2 62 . 1 1 8 8 DG H2'' H 1 2.995 0.001 . 1 . . . A 8 DG H2'' . 19159 2 63 . 1 1 8 8 DG H3' H 1 5.020 0.009 . 1 . . . A 8 DG H3' . 19159 2 64 . 1 1 8 8 DG H4' H 1 4.233 0.005 . 1 . . . A 8 DG H4' . 19159 2 65 . 1 1 8 8 DG H5' H 1 4.114 0.000 . 2 . . . A 8 DG H5' . 19159 2 66 . 1 1 8 8 DG H8 H 1 8.001 0.002 . 1 . . . A 8 DG H8 . 19159 2 67 . 1 1 9 9 DG H1 H 1 11.125 0.002 . 1 . . . A 9 DG H1 . 19159 2 68 . 1 1 9 9 DG H1' H 1 5.894 0.001 . 1 . . . A 9 DG H1' . 19159 2 69 . 1 1 9 9 DG H2' H 1 2.819 0.001 . 1 . . . A 9 DG H2' . 19159 2 70 . 1 1 9 9 DG H2'' H 1 2.560 0.004 . 1 . . . A 9 DG H2'' . 19159 2 71 . 1 1 9 9 DG H3' H 1 4.974 0.000 . 1 . . . A 9 DG H3' . 19159 2 72 . 1 1 9 9 DG H4' H 1 4.285 0.000 . 1 . . . A 9 DG H4' . 19159 2 73 . 1 1 9 9 DG H5' H 1 4.151 0.002 . 2 . . . A 9 DG H5' . 19159 2 74 . 1 1 9 9 DG H8 H 1 7.474 0.003 . 1 . . . A 9 DG H8 . 19159 2 75 . 1 1 9 9 DG H21 H 1 9.699 0.002 . 1 . . . A 9 DG H21 . 19159 2 76 . 1 1 9 9 DG H22 H 1 6.834 0.003 . 1 . . . A 9 DG H22 . 19159 2 77 . 1 1 10 10 DG H1 H 1 10.946 0.002 . 1 . . . A 10 DG H1 . 19159 2 78 . 1 1 10 10 DG H1' H 1 5.819 0.002 . 1 . . . A 10 DG H1' . 19159 2 79 . 1 1 10 10 DG H2' H 1 2.514 0.002 . 1 . . . A 10 DG H2' . 19159 2 80 . 1 1 10 10 DG H2'' H 1 2.632 0.001 . 1 . . . A 10 DG H2'' . 19159 2 81 . 1 1 10 10 DG H3' H 1 4.891 0.001 . 1 . . . A 10 DG H3' . 19159 2 82 . 1 1 10 10 DG H5' H 1 3.969 0.010 . 2 . . . A 10 DG H5' . 19159 2 83 . 1 1 10 10 DG H8 H 1 7.984 0.003 . 1 . . . A 10 DG H8 . 19159 2 84 . 1 1 10 10 DG H21 H 1 9.955 0.001 . 1 . . . A 10 DG H21 . 19159 2 85 . 1 1 11 11 DT H1' H 1 5.315 0.003 . 1 . . . A 11 DT H1' . 19159 2 86 . 1 1 11 11 DT H2' H 1 1.197 0.001 . 1 . . . A 11 DT H2' . 19159 2 87 . 1 1 11 11 DT H2'' H 1 1.982 0.000 . 1 . . . A 11 DT H2'' . 19159 2 88 . 1 1 11 11 DT H3' H 1 4.392 0.000 . 1 . . . A 11 DT H3' . 19159 2 89 . 1 1 11 11 DT H4' H 1 3.765 0.000 . 1 . . . A 11 DT H4' . 19159 2 90 . 1 1 11 11 DT H5' H 1 3.720 0.001 . 1 . . . A 11 DT H5' . 19159 2 91 . 1 1 11 11 DT H5'' H 1 3.850 0.005 . 1 . . . A 11 DT H5'' . 19159 2 92 . 1 1 11 11 DT H6 H 1 6.909 0.000 . 1 . . . A 11 DT H6 . 19159 2 93 . 1 1 11 11 DT H71 H 1 1.681 0.000 . 1 . . . A 11 DT H7 . 19159 2 94 . 1 1 11 11 DT H72 H 1 1.681 0.000 . 1 . . . A 11 DT H7 . 19159 2 95 . 1 1 11 11 DT H73 H 1 1.681 0.000 . 1 . . . A 11 DT H7 . 19159 2 96 . 1 1 12 12 DT H1' H 1 5.237 0.005 . 1 . . . A 12 DT H1' . 19159 2 97 . 1 1 12 12 DT H2' H 1 2.033 0.000 . 1 . . . A 12 DT H2' . 19159 2 98 . 1 1 12 12 DT H2'' H 1 1.813 0.001 . 1 . . . A 12 DT H2'' . 19159 2 99 . 1 1 12 12 DT H3' H 1 4.467 0.000 . 1 . . . A 12 DT H3' . 19159 2 100 . 1 1 12 12 DT H4' H 1 3.385 0.000 . 1 . . . A 12 DT H4' . 19159 2 101 . 1 1 12 12 DT H5' H 1 3.474 0.002 . 1 . . . A 12 DT H5' . 19159 2 102 . 1 1 12 12 DT H5'' H 1 3.314 0.001 . 1 . . . A 12 DT H5'' . 19159 2 103 . 1 1 12 12 DT H6 H 1 7.160 0.002 . 1 . . . A 12 DT H6 . 19159 2 104 . 1 1 12 12 DT H71 H 1 1.455 0.000 . 1 . . . A 12 DT H7 . 19159 2 105 . 1 1 12 12 DT H72 H 1 1.455 0.000 . 1 . . . A 12 DT H7 . 19159 2 106 . 1 1 12 12 DT H73 H 1 1.455 0.000 . 1 . . . A 12 DT H7 . 19159 2 107 . 1 1 13 13 DT H1' H 1 5.324 0.001 . 1 . . . A 13 DT H1' . 19159 2 108 . 1 1 13 13 DT H2' H 1 1.504 0.003 . 1 . . . A 13 DT H2' . 19159 2 109 . 1 1 13 13 DT H2'' H 1 2.111 0.001 . 1 . . . A 13 DT H2'' . 19159 2 110 . 1 1 13 13 DT H3 H 1 9.512 0.001 . 1 . . . A 13 DT H3 . 19159 2 111 . 1 1 13 13 DT H3' H 1 4.603 0.002 . 1 . . . A 13 DT H3' . 19159 2 112 . 1 1 13 13 DT H4' H 1 4.396 0.002 . 1 . . . A 13 DT H4' . 19159 2 113 . 1 1 13 13 DT H5' H 1 3.989 0.006 . 1 . . . A 13 DT H5' . 19159 2 114 . 1 1 13 13 DT H5'' H 1 3.869 0.001 . 1 . . . A 13 DT H5'' . 19159 2 115 . 1 1 13 13 DT H6 H 1 7.039 0.001 . 1 . . . A 13 DT H6 . 19159 2 116 . 1 1 13 13 DT H71 H 1 1.383 0.001 . 1 . . . A 13 DT H7 . 19159 2 117 . 1 1 13 13 DT H72 H 1 1.383 0.001 . 1 . . . A 13 DT H7 . 19159 2 118 . 1 1 13 13 DT H73 H 1 1.383 0.001 . 1 . . . A 13 DT H7 . 19159 2 119 . 1 1 14 14 DT H1' H 1 6.201 0.001 . 1 . . . A 14 DT H1' . 19159 2 120 . 1 1 14 14 DT H2' H 1 1.993 0.000 . 1 . . . A 14 DT H2' . 19159 2 121 . 1 1 14 14 DT H2'' H 1 2.297 0.000 . 1 . . . A 14 DT H2'' . 19159 2 122 . 1 1 14 14 DT H3' H 1 4.484 0.001 . 1 . . . A 14 DT H3' . 19159 2 123 . 1 1 14 14 DT H4' H 1 3.080 0.002 . 1 . . . A 14 DT H4' . 19159 2 124 . 1 1 14 14 DT H5' H 1 2.541 0.004 . 1 . . . A 14 DT H5' . 19159 2 125 . 1 1 14 14 DT H6 H 1 7.546 0.001 . 1 . . . A 14 DT H6 . 19159 2 126 . 1 1 14 14 DT H71 H 1 1.636 0.001 . 1 . . . A 14 DT H7 . 19159 2 127 . 1 1 14 14 DT H72 H 1 1.636 0.001 . 1 . . . A 14 DT H7 . 19159 2 128 . 1 1 14 14 DT H73 H 1 1.636 0.001 . 1 . . . A 14 DT H7 . 19159 2 129 . 1 1 15 15 DG H1 H 1 11.800 0.002 . 1 . . . A 15 DG H1 . 19159 2 130 . 1 1 15 15 DG H1' H 1 6.154 0.002 . 1 . . . A 15 DG H1' . 19159 2 131 . 1 1 15 15 DG H2' H 1 3.514 0.005 . 1 . . . A 15 DG H2' . 19159 2 132 . 1 1 15 15 DG H2'' H 1 2.783 0.003 . 1 . . . A 15 DG H2'' . 19159 2 133 . 1 1 15 15 DG H3' H 1 4.867 0.000 . 1 . . . A 15 DG H3' . 19159 2 134 . 1 1 15 15 DG H4' H 1 4.657 0.002 . 1 . . . A 15 DG H4' . 19159 2 135 . 1 1 15 15 DG H5' H 1 4.416 0.002 . 1 . . . A 15 DG H5' . 19159 2 136 . 1 1 15 15 DG H5'' H 1 4.068 0.002 . 1 . . . A 15 DG H5'' . 19159 2 137 . 1 1 15 15 DG H8 H 1 7.548 0.001 . 1 . . . A 15 DG H8 . 19159 2 138 . 1 1 15 15 DG H21 H 1 9.696 0.010 . 1 . . . A 15 DG H21 . 19159 2 139 . 1 1 15 15 DG H22 H 1 7.509 0.009 . 1 . . . A 15 DG H22 . 19159 2 140 . 1 1 16 16 DG H1 H 1 10.990 0.002 . 1 . . . A 16 DG H1 . 19159 2 141 . 1 1 16 16 DG H1' H 1 6.163 0.007 . 1 . . . A 16 DG H1' . 19159 2 142 . 1 1 16 16 DG H2' H 1 2.526 0.005 . 1 . . . A 16 DG H2' . 19159 2 143 . 1 1 16 16 DG H2'' H 1 2.670 0.003 . 1 . . . A 16 DG H2'' . 19159 2 144 . 1 1 16 16 DG H3' H 1 4.987 0.000 . 1 . . . A 16 DG H3' . 19159 2 145 . 1 1 16 16 DG H4' H 1 4.434 0.002 . 1 . . . A 16 DG H4' . 19159 2 146 . 1 1 16 16 DG H5' H 1 4.247 0.005 . 2 . . . A 16 DG H5' . 19159 2 147 . 1 1 16 16 DG H8 H 1 7.149 0.001 . 1 . . . A 16 DG H8 . 19159 2 148 . 1 1 16 16 DG H21 H 1 9.263 0.003 . 1 . . . A 16 DG H21 . 19159 2 149 . 1 1 16 16 DG H22 H 1 6.378 0.002 . 1 . . . A 16 DG H22 . 19159 2 150 . 1 1 17 17 DG H1 H 1 11.357 0.001 . 1 . . . A 17 DG H1 . 19159 2 151 . 1 1 17 17 DG H1' H 1 5.867 0.002 . 1 . . . A 17 DG H1' . 19159 2 152 . 1 1 17 17 DG H2' H 1 3.110 0.000 . 1 . . . A 17 DG H2' . 19159 2 153 . 1 1 17 17 DG H2'' H 1 2.361 0.004 . 1 . . . A 17 DG H2'' . 19159 2 154 . 1 1 17 17 DG H3' H 1 4.998 0.000 . 1 . . . A 17 DG H3' . 19159 2 155 . 1 1 17 17 DG H4' H 1 4.408 0.004 . 1 . . . A 17 DG H4' . 19159 2 156 . 1 1 17 17 DG H5' H 1 3.982 0.001 . 1 . . . A 17 DG H5' . 19159 2 157 . 1 1 17 17 DG H5'' H 1 4.255 0.002 . 1 . . . A 17 DG H5'' . 19159 2 158 . 1 1 17 17 DG H8 H 1 7.248 0.001 . 1 . . . A 17 DG H8 . 19159 2 159 . 1 1 17 17 DG H21 H 1 8.626 0.004 . 1 . . . A 17 DG H21 . 19159 2 160 . 1 1 17 17 DG H22 H 1 6.364 0.002 . 1 . . . A 17 DG H22 . 19159 2 161 . 1 1 18 18 DG H1 H 1 11.400 0.002 . 1 . . . A 18 DG H1 . 19159 2 162 . 1 1 18 18 DG H1' H 1 6.051 0.002 . 1 . . . A 18 DG H1' . 19159 2 163 . 1 1 18 18 DG H2' H 1 2.891 0.003 . 1 . . . A 18 DG H2' . 19159 2 164 . 1 1 18 18 DG H2'' H 1 2.643 0.003 . 1 . . . A 18 DG H2'' . 19159 2 165 . 1 1 18 18 DG H3' H 1 5.044 0.000 . 1 . . . A 18 DG H3' . 19159 2 166 . 1 1 18 18 DG H4' H 1 4.407 0.000 . 1 . . . A 18 DG H4' . 19159 2 167 . 1 1 18 18 DG H5' H 1 4.037 0.006 . 1 . . . A 18 DG H5' . 19159 2 168 . 1 1 18 18 DG H8 H 1 7.667 0.002 . 1 . . . A 18 DG H8 . 19159 2 169 . 1 1 18 18 DG H21 H 1 9.684 0.000 . 1 . . . A 18 DG H21 . 19159 2 170 . 1 1 19 19 DA H1' H 1 6.319 0.001 . 1 . . . A 19 DA H1' . 19159 2 171 . 1 1 19 19 DA H2' H 1 2.718 0.001 . 1 . . . A 19 DA H2' . 19159 2 172 . 1 1 19 19 DA H2'' H 1 2.908 0.002 . 1 . . . A 19 DA H2'' . 19159 2 173 . 1 1 19 19 DA H3' H 1 5.113 0.001 . 1 . . . A 19 DA H3' . 19159 2 174 . 1 1 19 19 DA H4' H 1 4.442 0.004 . 1 . . . A 19 DA H4' . 19159 2 175 . 1 1 19 19 DA H5' H 1 4.303 0.000 . 1 . . . A 19 DA H5' . 19159 2 176 . 1 1 19 19 DA H5'' H 1 4.254 0.000 . 1 . . . A 19 DA H5'' . 19159 2 177 . 1 1 19 19 DA H8 H 1 8.404 0.001 . 1 . . . A 19 DA H8 . 19159 2 178 . 1 1 20 20 DA H1' H 1 6.183 0.004 . 1 . . . A 20 DA H1' . 19159 2 179 . 1 1 20 20 DA H2' H 1 2.903 0.000 . 1 . . . A 20 DA H2' . 19159 2 180 . 1 1 20 20 DA H2'' H 1 2.714 0.000 . 1 . . . A 20 DA H2'' . 19159 2 181 . 1 1 20 20 DA H3' H 1 5.044 0.000 . 1 . . . A 20 DA H3' . 19159 2 182 . 1 1 20 20 DA H4' H 1 4.425 0.000 . 1 . . . A 20 DA H4' . 19159 2 183 . 1 1 20 20 DA H5' H 1 3.989 0.000 . 1 . . . A 20 DA H5' . 19159 2 184 . 1 1 20 20 DA H5'' H 1 4.165 0.000 . 1 . . . A 20 DA H5'' . 19159 2 185 . 1 1 20 20 DA H8 H 1 7.983 0.006 . 1 . . . A 20 DA H8 . 19159 2 186 . 1 1 21 21 DG H1 H 1 10.538 0.002 . 1 . . . A 21 DG H1 . 19159 2 187 . 1 1 21 21 DG H1' H 1 6.150 0.003 . 1 . . . A 21 DG H1' . 19159 2 188 . 1 1 21 21 DG H2' H 1 3.424 0.017 . 1 . . . A 21 DG H2' . 19159 2 189 . 1 1 21 21 DG H2'' H 1 2.924 0.000 . 1 . . . A 21 DG H2'' . 19159 2 190 . 1 1 21 21 DG H3' H 1 4.964 0.000 . 1 . . . A 21 DG H3' . 19159 2 191 . 1 1 21 21 DG H8 H 1 7.484 0.001 . 1 . . . A 21 DG H8 . 19159 2 192 . 1 1 21 21 DG H21 H 1 9.685 0.002 . 1 . . . A 21 DG H21 . 19159 2 193 . 1 1 21 21 DG H22 H 1 6.182 0.004 . 1 . . . A 21 DG H22 . 19159 2 194 . 1 1 22 22 DG H1 H 1 11.098 0.005 . 1 . . . A 22 DG H1 . 19159 2 195 . 1 1 22 22 DG H1' H 1 6.151 0.000 . 1 . . . A 22 DG H1' . 19159 2 196 . 1 1 22 22 DG H2' H 1 2.476 0.002 . 1 . . . A 22 DG H2' . 19159 2 197 . 1 1 22 22 DG H2'' H 1 2.526 0.004 . 1 . . . A 22 DG H2'' . 19159 2 198 . 1 1 22 22 DG H3' H 1 4.909 0.000 . 1 . . . A 22 DG H3' . 19159 2 199 . 1 1 22 22 DG H4' H 1 4.436 0.002 . 1 . . . A 22 DG H4' . 19159 2 200 . 1 1 22 22 DG H5' H 1 4.294 0.000 . 2 . . . A 22 DG H5' . 19159 2 201 . 1 1 22 22 DG H8 H 1 7.114 0.001 . 1 . . . A 22 DG H8 . 19159 2 202 . 1 1 22 22 DG H21 H 1 9.380 0.002 . 1 . . . A 22 DG H21 . 19159 2 203 . 1 1 22 22 DG H22 H 1 6.397 0.003 . 1 . . . A 22 DG H22 . 19159 2 204 . 1 1 23 23 DG H1 H 1 11.114 0.004 . 1 . . . A 23 DG H1 . 19159 2 205 . 1 1 23 23 DG H1' H 1 6.038 0.004 . 1 . . . A 23 DG H1' . 19159 2 206 . 1 1 23 23 DG H2' H 1 3.500 0.004 . 1 . . . A 23 DG H2' . 19159 2 207 . 1 1 23 23 DG H2'' H 1 2.920 0.001 . 1 . . . A 23 DG H2'' . 19159 2 208 . 1 1 23 23 DG H3' H 1 5.032 0.010 . 1 . . . A 23 DG H3' . 19159 2 209 . 1 1 23 23 DG H5' H 1 4.500 0.005 . 1 . . . A 23 DG H5' . 19159 2 210 . 1 1 23 23 DG H5'' H 1 4.673 0.004 . 1 . . . A 23 DG H5'' . 19159 2 211 . 1 1 23 23 DG H8 H 1 7.248 0.002 . 1 . . . A 23 DG H8 . 19159 2 212 . 1 1 23 23 DG H21 H 1 8.577 0.002 . 1 . . . A 23 DG H21 . 19159 2 213 . 1 1 23 23 DG H22 H 1 6.668 0.003 . 1 . . . A 23 DG H22 . 19159 2 214 . 1 1 24 24 DG H1 H 1 11.436 0.001 . 1 . . . A 24 DG H1 . 19159 2 215 . 1 1 24 24 DG H1' H 1 6.299 0.002 . 1 . . . A 24 DG H1' . 19159 2 216 . 1 1 24 24 DG H2' H 1 2.690 0.007 . 1 . . . A 24 DG H2' . 19159 2 217 . 1 1 24 24 DG H2'' H 1 2.441 0.007 . 1 . . . A 24 DG H2'' . 19159 2 218 . 1 1 24 24 DG H3' H 1 4.763 0.000 . 1 . . . A 24 DG H3' . 19159 2 219 . 1 1 24 24 DG H4' H 1 4.280 0.002 . 1 . . . A 24 DG H4' . 19159 2 220 . 1 1 24 24 DG H5' H 1 4.034 0.001 . 1 . . . A 24 DG H5' . 19159 2 221 . 1 1 24 24 DG H5'' H 1 4.177 0.000 . 1 . . . A 24 DG H5'' . 19159 2 222 . 1 1 24 24 DG H8 H 1 8.336 0.001 . 1 . . . A 24 DG H8 . 19159 2 223 . 1 1 24 24 DG H21 H 1 9.697 0.000 . 1 . . . A 24 DG H21 . 19159 2 224 . 1 1 24 24 DG H22 H 1 6.835 0.000 . 1 . . . A 24 DG H22 . 19159 2 stop_ save_