data_19158 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19158 _Entry.Title ; Solution NMR structure of the d(GGGTTGGGTTTTGGGTGGG) 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 . . . 19158 2 Mateus 'Webba da Silva' . . . 19158 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' . 19158 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Folding Topology' . 19158 G-Quadruplex . 19158 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 19158 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 349 19158 '31P chemical shifts' 18 19158 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 . 19158 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19158 _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 . . . 19158 1 2 Christopher 'Webba da Silva' . . . 19158 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19158 _Assembly.ID 1 _Assembly.Name 'DNA (5'-D(*GP*GP*GP*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-3')' _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*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-3')' 1 $DNA_(5'-D(*GP*GP*GP*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-3') A . yes native no no . . . 19158 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*GP*GP*GP*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*GP*GP*GP*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-3') _Entity.Entry_ID 19158 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*GP*GP*GP*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*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 GGGTTGGGTTTTGGGTGGG _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 19 _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 6034.914 _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 . 19158 1 2 . DG . 19158 1 3 . DG . 19158 1 4 . DT . 19158 1 5 . DT . 19158 1 6 . DG . 19158 1 7 . DG . 19158 1 8 . DG . 19158 1 9 . DT . 19158 1 10 . DT . 19158 1 11 . DT . 19158 1 12 . DT . 19158 1 13 . DG . 19158 1 14 . DG . 19158 1 15 . DG . 19158 1 16 . DT . 19158 1 17 . DG . 19158 1 18 . DG . 19158 1 19 . DG . 19158 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 19158 1 . DG 2 2 19158 1 . DG 3 3 19158 1 . DT 4 4 19158 1 . DT 5 5 19158 1 . DG 6 6 19158 1 . DG 7 7 19158 1 . DG 8 8 19158 1 . DT 9 9 19158 1 . DT 10 10 19158 1 . DT 11 11 19158 1 . DT 12 12 19158 1 . DG 13 13 19158 1 . DG 14 14 19158 1 . DG 15 15 19158 1 . DT 16 16 19158 1 . DG 17 17 19158 1 . DG 18 18 19158 1 . DG 19 19 19158 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 19158 _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*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-3') . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19158 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 19158 _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*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-3') . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Eurogentec (Belgium)' . . 19158 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_S026_(H2O) _Sample.Sf_category sample _Sample.Sf_framecode S026_(H2O) _Sample.Entry_ID 19158 _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*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-3')' 'natural abundance' . . 1 $DNA_(5'-D(*GP*GP*GP*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-3') . . . 4 6 mM . . . . 19158 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19158 1 stop_ save_ save_S026_(D2O) _Sample.Sf_category sample _Sample.Sf_framecode S026_(D2O) _Sample.Entry_ID 19158 _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*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-3')' 'natural abundance' . . 1 $DNA_(5'-D(*GP*GP*GP*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-3') . . . 4 6 mM . . . . 19158 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19158 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 19158 _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 19158 1 pH 7.8 . pH 19158 1 pressure 1 . atm 19158 1 temperature 278 . K 19158 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 19158 _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 19158 2 pH 7.8 . pH 19158 2 pressure 1 . atm 19158 2 temperature 293 . K 19158 2 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 19158 _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.' . . 19158 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19158 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19158 _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 . . 19158 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19158 2 'data analysis' 19158 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 19158 _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 . . 19158 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19158 3 'structure solution' 19158 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19158 _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' . . 19158 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19158 4 'structure solution' 19158 4 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 19158 _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' . . 19158 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19158 5 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 19158 _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 . . 19158 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19158 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 19158 _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 19158 _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 . . . 19158 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 19158 _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 $S026_(H2O) isotropic . . 1 $Exchangeable_protons_278K . . . 1 $500 . . . . . . . . . . . . . . . . 19158 1 2 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $S026_(D2O) isotropic . . 2 $Non_exchangeable_protons_293K . . . 1 $500 . . . . . . . . . . . . . . . . 19158 1 3 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $S026_(D2O) isotropic . . 2 $Non_exchangeable_protons_293K . . . 1 $500 . . . . . . . . . . . . . . . . 19158 1 4 '2D DQF-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $S026_(D2O) isotropic . . 2 $Non_exchangeable_protons_293K . . . 1 $500 . . . . . . . . . . . . . . . . 19158 1 5 '2D [1H-13C] H1(C5)H8 JR HMBC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $S026_(H2O) isotropic . . 1 $Exchangeable_protons_278K . . . 1 $500 . . . . . . . . . . . . . . . . 19158 1 6 '2D [1H-31P]-HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $S026_(D2O) isotropic . . 2 $Non_exchangeable_protons_293K . . . 1 $500 . . . . . . . . . . . . . . . . 19158 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 19158 _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 19158 _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) not similar to the experimental sample tube' . . . . . . . . 19158 1 P 31 DSS 'methyl protons' . . . . ppm 0 external indirect 0.404808636 'separate tube (no insert) not similar to the experimental sample tube' . . . . . . . . 19158 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 19158 _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' . . . 19158 1 3 '2D 1H-1H TOCSY' . . . 19158 1 4 '2D DQF-COSY' . . . 19158 1 6 '2D [1H-31P]-HSQC' . . . 19158 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DG H1 H 1 12.019 0.002 . 1 . . . A 1 DG H1 . 19158 1 2 . 1 1 1 1 DG H1' H 1 5.771 0.003 . 1 . . . A 1 DG H1' . 19158 1 3 . 1 1 1 1 DG H2' H 1 2.691 0.005 . 1 . . . A 1 DG H2' . 19158 1 4 . 1 1 1 1 DG H2'' H 1 2.491 0.002 . 1 . . . A 1 DG H2'' . 19158 1 5 . 1 1 1 1 DG H3' H 1 4.913 0.002 . 1 . . . A 1 DG H3' . 19158 1 6 . 1 1 1 1 DG H4' H 1 4.319 0.002 . 1 . . . A 1 DG H4' . 19158 1 7 . 1 1 1 1 DG H5' H 1 3.987 0.005 . 1 . . . A 1 DG H5' . 19158 1 8 . 1 1 1 1 DG H5'' H 1 3.832 0.002 . 1 . . . A 1 DG H5'' . 19158 1 9 . 1 1 1 1 DG H8 H 1 7.340 0.002 . 1 . . . A 1 DG H8 . 19158 1 10 . 1 1 1 1 DG H21 H 1 10.859 0.003 . 1 . . . A 1 DG H21 . 19158 1 11 . 1 1 1 1 DG H22 H 1 6.381 0.004 . 1 . . . A 1 DG H22 . 19158 1 12 . 1 1 2 2 DG H1 H 1 11.899 0.004 . 1 . . . A 2 DG H1 . 19158 1 13 . 1 1 2 2 DG H1' H 1 5.927 0.004 . 1 . . . A 2 DG H1' . 19158 1 14 . 1 1 2 2 DG H2' H 1 2.494 0.000 . 1 . . . A 2 DG H2' . 19158 1 15 . 1 1 2 2 DG H2'' H 1 2.191 0.003 . 1 . . . A 2 DG H2'' . 19158 1 16 . 1 1 2 2 DG H3' H 1 4.952 0.000 . 1 . . . A 2 DG H3' . 19158 1 17 . 1 1 2 2 DG H4' H 1 4.348 0.004 . 1 . . . A 2 DG H4' . 19158 1 18 . 1 1 2 2 DG H5' H 1 4.098 0.003 . 2 . . . A 2 DG H5' . 19158 1 19 . 1 1 2 2 DG H8 H 1 7.644 0.002 . 1 . . . A 2 DG H8 . 19158 1 20 . 1 1 3 3 DG H1' H 1 5.788 0.000 . 1 . . . A 3 DG H1' . 19158 1 21 . 1 1 3 3 DG H2' H 1 2.587 0.004 . 1 . . . A 3 DG H2' . 19158 1 22 . 1 1 3 3 DG H2'' H 1 2.499 0.004 . 1 . . . A 3 DG H2'' . 19158 1 23 . 1 1 3 3 DG H3' H 1 4.879 0.000 . 1 . . . A 3 DG H3' . 19158 1 24 . 1 1 3 3 DG H4' H 1 4.424 0.000 . 1 . . . A 3 DG H4' . 19158 1 25 . 1 1 3 3 DG H5' H 1 4.303 0.000 . 1 . . . A 3 DG H5' . 19158 1 26 . 1 1 3 3 DG H5'' H 1 4.116 0.000 . 1 . . . A 3 DG H5'' . 19158 1 27 . 1 1 3 3 DG H8 H 1 8.006 0.001 . 1 . . . A 3 DG H8 . 19158 1 28 . 1 1 4 4 DT H1' H 1 5.388 0.003 . 1 . . . A 4 DT H1' . 19158 1 29 . 1 1 4 4 DT H2' H 1 1.960 0.001 . 1 . . . A 4 DT H2' . 19158 1 30 . 1 1 4 4 DT H2'' H 1 1.866 0.000 . 1 . . . A 4 DT H2'' . 19158 1 31 . 1 1 4 4 DT H3' H 1 4.510 0.002 . 1 . . . A 4 DT H3' . 19158 1 32 . 1 1 4 4 DT H4' H 1 3.723 0.001 . 1 . . . A 4 DT H4' . 19158 1 33 . 1 1 4 4 DT H5' H 1 4.317 0.001 . 1 . . . A 4 DT H5' . 19158 1 34 . 1 1 4 4 DT H5'' H 1 3.881 0.000 . 1 . . . A 4 DT H5'' . 19158 1 35 . 1 1 4 4 DT H6 H 1 7.214 0.001 . 1 . . . A 4 DT H6 . 19158 1 36 . 1 1 4 4 DT H71 H 1 1.820 0.004 . 1 . . . A 4 DT H7 . 19158 1 37 . 1 1 4 4 DT H72 H 1 1.820 0.004 . 1 . . . A 4 DT H7 . 19158 1 38 . 1 1 4 4 DT H73 H 1 1.820 0.004 . 1 . . . A 4 DT H7 . 19158 1 39 . 1 1 5 5 DT H1' H 1 5.430 0.002 . 1 . . . A 5 DT H1' . 19158 1 40 . 1 1 5 5 DT H2' H 1 2.304 0.002 . 1 . . . A 5 DT H2' . 19158 1 41 . 1 1 5 5 DT H2'' H 1 1.719 0.000 . 1 . . . A 5 DT H2'' . 19158 1 42 . 1 1 5 5 DT H3 H 1 6.649 0.003 . 1 . . . A 5 DT H3 . 19158 1 43 . 1 1 5 5 DT H3' H 1 4.418 0.004 . 1 . . . A 5 DT H3' . 19158 1 44 . 1 1 5 5 DT H4' H 1 3.620 0.001 . 1 . . . A 5 DT H4' . 19158 1 45 . 1 1 5 5 DT H5' H 1 3.446 0.001 . 1 . . . A 5 DT H5' . 19158 1 46 . 1 1 5 5 DT H5'' H 1 2.577 0.002 . 1 . . . A 5 DT H5'' . 19158 1 47 . 1 1 5 5 DT H6 H 1 6.788 0.002 . 1 . . . A 5 DT H6 . 19158 1 48 . 1 1 5 5 DT H71 H 1 1.238 0.010 . 1 . . . A 5 DT H7 . 19158 1 49 . 1 1 5 5 DT H72 H 1 1.238 0.010 . 1 . . . A 5 DT H7 . 19158 1 50 . 1 1 5 5 DT H73 H 1 1.238 0.010 . 1 . . . A 5 DT H7 . 19158 1 51 . 1 1 6 6 DG H1 H 1 12.248 0.002 . 1 . . . A 6 DG H1 . 19158 1 52 . 1 1 6 6 DG H1' H 1 5.867 0.002 . 1 . . . A 6 DG H1' . 19158 1 53 . 1 1 6 6 DG H2' H 1 2.764 0.002 . 1 . . . A 6 DG H2' . 19158 1 54 . 1 1 6 6 DG H2'' H 1 2.569 0.002 . 1 . . . A 6 DG H2'' . 19158 1 55 . 1 1 6 6 DG H3' H 1 5.037 0.005 . 1 . . . A 6 DG H3' . 19158 1 56 . 1 1 6 6 DG H4' H 1 4.146 0.001 . 1 . . . A 6 DG H4' . 19158 1 57 . 1 1 6 6 DG H8 H 1 7.306 0.002 . 1 . . . A 6 DG H8 . 19158 1 58 . 1 1 6 6 DG H21 H 1 9.785 0.002 . 1 . . . A 6 DG H21 . 19158 1 59 . 1 1 6 6 DG H22 H 1 6.271 0.001 . 1 . . . A 6 DG H22 . 19158 1 60 . 1 1 7 7 DG H1 H 1 11.011 0.002 . 1 . . . A 7 DG H1 . 19158 1 61 . 1 1 7 7 DG H1' H 1 5.909 0.001 . 1 . . . A 7 DG H1' . 19158 1 62 . 1 1 7 7 DG H2' H 1 3.134 0.003 . 1 . . . A 7 DG H2' . 19158 1 63 . 1 1 7 7 DG H2'' H 1 2.595 0.000 . 1 . . . A 7 DG H2'' . 19158 1 64 . 1 1 7 7 DG H3' H 1 4.889 0.002 . 1 . . . A 7 DG H3' . 19158 1 65 . 1 1 7 7 DG H4' H 1 4.281 0.001 . 1 . . . A 7 DG H4' . 19158 1 66 . 1 1 7 7 DG H5' H 1 4.201 0.001 . 1 . . . A 7 DG H5' . 19158 1 67 . 1 1 7 7 DG H5'' H 1 4.130 0.002 . 1 . . . A 7 DG H5'' . 19158 1 68 . 1 1 7 7 DG H8 H 1 7.479 0.002 . 1 . . . A 7 DG H8 . 19158 1 69 . 1 1 7 7 DG H21 H 1 9.791 0.003 . 1 . . . A 7 DG H21 . 19158 1 70 . 1 1 7 7 DG H22 H 1 6.811 0.019 . 1 . . . A 7 DG H22 . 19158 1 71 . 1 1 8 8 DG H1 H 1 11.443 0.002 . 1 . . . A 8 DG H1 . 19158 1 72 . 1 1 8 8 DG H1' H 1 5.901 0.001 . 1 . . . A 8 DG H1' . 19158 1 73 . 1 1 8 8 DG H2' H 1 2.661 0.005 . 1 . . . A 8 DG H2' . 19158 1 74 . 1 1 8 8 DG H2'' H 1 2.595 0.002 . 1 . . . A 8 DG H2'' . 19158 1 75 . 1 1 8 8 DG H3' H 1 4.935 0.000 . 1 . . . A 8 DG H3' . 19158 1 76 . 1 1 8 8 DG H4' H 1 4.450 0.001 . 1 . . . A 8 DG H4' . 19158 1 77 . 1 1 8 8 DG H5' H 1 4.356 0.000 . 1 . . . A 8 DG H5' . 19158 1 78 . 1 1 8 8 DG H5'' H 1 4.045 0.003 . 1 . . . A 8 DG H5'' . 19158 1 79 . 1 1 8 8 DG H8 H 1 8.040 0.002 . 1 . . . A 8 DG H8 . 19158 1 80 . 1 1 8 8 DG H21 H 1 9.614 0.002 . 1 . . . A 8 DG H21 . 19158 1 81 . 1 1 9 9 DT H1' H 1 5.569 0.002 . 1 . . . A 9 DT H1' . 19158 1 82 . 1 1 9 9 DT H2' H 1 2.169 0.002 . 1 . . . A 9 DT H2' . 19158 1 83 . 1 1 9 9 DT H2'' H 1 1.444 0.002 . 1 . . . A 9 DT H2'' . 19158 1 84 . 1 1 9 9 DT H3' H 1 4.473 0.004 . 1 . . . A 9 DT H3' . 19158 1 85 . 1 1 9 9 DT H4' H 1 3.978 0.006 . 1 . . . A 9 DT H4' . 19158 1 86 . 1 1 9 9 DT H6 H 1 7.021 0.002 . 1 . . . A 9 DT H6 . 19158 1 87 . 1 1 9 9 DT H71 H 1 1.744 0.001 . 1 . . . A 9 DT H7 . 19158 1 88 . 1 1 9 9 DT H72 H 1 1.744 0.001 . 1 . . . A 9 DT H7 . 19158 1 89 . 1 1 9 9 DT H73 H 1 1.744 0.001 . 1 . . . A 9 DT H7 . 19158 1 90 . 1 1 10 10 DT H1' H 1 5.373 0.003 . 1 . . . A 10 DT H1' . 19158 1 91 . 1 1 10 10 DT H2' H 1 2.050 0.000 . 1 . . . A 10 DT H2' . 19158 1 92 . 1 1 10 10 DT H2'' H 1 1.855 0.001 . 1 . . . A 10 DT H2'' . 19158 1 93 . 1 1 10 10 DT H3' H 1 4.531 0.002 . 1 . . . A 10 DT H3' . 19158 1 94 . 1 1 10 10 DT H4' H 1 3.444 0.001 . 1 . . . A 10 DT H4' . 19158 1 95 . 1 1 10 10 DT H5' H 1 3.575 0.000 . 1 . . . A 10 DT H5' . 19158 1 96 . 1 1 10 10 DT H5'' H 1 3.497 0.000 . 1 . . . A 10 DT H5'' . 19158 1 97 . 1 1 10 10 DT H6 H 1 7.237 0.001 . 1 . . . A 10 DT H6 . 19158 1 98 . 1 1 10 10 DT H71 H 1 1.527 0.006 . 1 . . . A 10 DT H7 . 19158 1 99 . 1 1 10 10 DT H72 H 1 1.527 0.006 . 1 . . . A 10 DT H7 . 19158 1 100 . 1 1 10 10 DT H73 H 1 1.527 0.006 . 1 . . . A 10 DT H7 . 19158 1 101 . 1 1 11 11 DT H1' H 1 5.430 0.001 . 1 . . . A 11 DT H1' . 19158 1 102 . 1 1 11 11 DT H2' H 1 2.369 0.001 . 1 . . . A 11 DT H2' . 19158 1 103 . 1 1 11 11 DT H2'' H 1 1.680 0.001 . 1 . . . A 11 DT H2'' . 19158 1 104 . 1 1 11 11 DT H3 H 1 7.090 0.004 . 1 . . . A 11 DT H3 . 19158 1 105 . 1 1 11 11 DT H3' H 1 4.711 0.001 . 1 . . . A 11 DT H3' . 19158 1 106 . 1 1 11 11 DT H4' H 1 4.474 0.003 . 1 . . . A 11 DT H4' . 19158 1 107 . 1 1 11 11 DT H5' H 1 4.024 0.008 . 1 . . . A 11 DT H5' . 19158 1 108 . 1 1 11 11 DT H5'' H 1 3.968 0.001 . 1 . . . A 11 DT H5'' . 19158 1 109 . 1 1 11 11 DT H6 H 1 7.179 0.002 . 1 . . . A 11 DT H6 . 19158 1 110 . 1 1 11 11 DT H71 H 1 1.510 0.002 . 1 . . . A 11 DT H7 . 19158 1 111 . 1 1 11 11 DT H72 H 1 1.510 0.002 . 1 . . . A 11 DT H7 . 19158 1 112 . 1 1 11 11 DT H73 H 1 1.510 0.002 . 1 . . . A 11 DT H7 . 19158 1 113 . 1 1 12 12 DT H1' H 1 6.306 0.002 . 1 . . . A 12 DT H1' . 19158 1 114 . 1 1 12 12 DT H2' H 1 2.408 0.004 . 1 . . . A 12 DT H2' . 19158 1 115 . 1 1 12 12 DT H2'' H 1 2.049 0.000 . 1 . . . A 12 DT H2'' . 19158 1 116 . 1 1 12 12 DT H3' H 1 4.543 0.001 . 1 . . . A 12 DT H3' . 19158 1 117 . 1 1 12 12 DT H5' H 1 2.966 0.007 . 1 . . . A 12 DT H5' . 19158 1 118 . 1 1 12 12 DT H5'' H 1 2.808 0.002 . 1 . . . A 12 DT H5'' . 19158 1 119 . 1 1 12 12 DT H6 H 1 7.580 0.001 . 1 . . . A 12 DT H6 . 19158 1 120 . 1 1 12 12 DT H71 H 1 1.730 0.002 . 1 . . . A 12 DT H7 . 19158 1 121 . 1 1 12 12 DT H72 H 1 1.730 0.002 . 1 . . . A 12 DT H7 . 19158 1 122 . 1 1 12 12 DT H73 H 1 1.730 0.002 . 1 . . . A 12 DT H7 . 19158 1 123 . 1 1 13 13 DG H1 H 1 12.072 0.002 . 1 . . . A 13 DG H1 . 19158 1 124 . 1 1 13 13 DG H1' H 1 6.139 0.004 . 1 . . . A 13 DG H1' . 19158 1 125 . 1 1 13 13 DG H2' H 1 3.501 0.004 . 1 . . . A 13 DG H2' . 19158 1 126 . 1 1 13 13 DG H2'' H 1 3.042 0.002 . 1 . . . A 13 DG H2'' . 19158 1 127 . 1 1 13 13 DG H3' H 1 4.986 0.003 . 1 . . . A 13 DG H3' . 19158 1 128 . 1 1 13 13 DG H5' H 1 4.490 0.002 . 1 . . . A 13 DG H5' . 19158 1 129 . 1 1 13 13 DG H8 H 1 7.521 0.002 . 1 . . . A 13 DG H8 . 19158 1 130 . 1 1 13 13 DG H21 H 1 9.720 0.000 . 1 . . . A 13 DG H21 . 19158 1 131 . 1 1 13 13 DG H22 H 1 7.375 0.000 . 1 . . . A 13 DG H22 . 19158 1 132 . 1 1 14 14 DG H1 H 1 11.905 0.002 . 1 . . . A 14 DG H1 . 19158 1 133 . 1 1 14 14 DG H1' H 1 6.229 0.001 . 1 . . . A 14 DG H1' . 19158 1 134 . 1 1 14 14 DG H2' H 1 2.770 0.003 . 1 . . . A 14 DG H2' . 19158 1 135 . 1 1 14 14 DG H2'' H 1 2.445 0.001 . 1 . . . A 14 DG H2'' . 19158 1 136 . 1 1 14 14 DG H3' H 1 5.167 0.001 . 1 . . . A 14 DG H3' . 19158 1 137 . 1 1 14 14 DG H4' H 1 4.377 0.002 . 1 . . . A 14 DG H4' . 19158 1 138 . 1 1 14 14 DG H5' H 1 4.345 0.000 . 2 . . . A 14 DG H5' . 19158 1 139 . 1 1 14 14 DG H8 H 1 7.831 0.002 . 1 . . . A 14 DG H8 . 19158 1 140 . 1 1 14 14 DG H21 H 1 9.297 0.011 . 1 . . . A 14 DG H21 . 19158 1 141 . 1 1 14 14 DG H22 H 1 6.870 0.000 . 1 . . . A 14 DG H22 . 19158 1 142 . 1 1 15 15 DG H1' H 1 6.232 0.002 . 1 . . . A 15 DG H1' . 19158 1 143 . 1 1 15 15 DG H2' H 1 3.053 0.002 . 1 . . . A 15 DG H2' . 19158 1 144 . 1 1 15 15 DG H2'' H 1 2.459 0.007 . 1 . . . A 15 DG H2'' . 19158 1 145 . 1 1 15 15 DG H4' H 1 4.378 0.000 . 1 . . . A 15 DG H4' . 19158 1 146 . 1 1 15 15 DG H5' H 1 4.269 0.000 . 2 . . . A 15 DG H5' . 19158 1 147 . 1 1 15 15 DG H8 H 1 7.965 0.001 . 1 . . . A 15 DG H8 . 19158 1 148 . 1 1 16 16 DT H1' H 1 5.976 0.002 . 1 . . . A 16 DT H1' . 19158 1 149 . 1 1 16 16 DT H2' H 1 2.668 0.002 . 1 . . . A 16 DT H2' . 19158 1 150 . 1 1 16 16 DT H2'' H 1 2.020 0.001 . 1 . . . A 16 DT H2'' . 19158 1 151 . 1 1 16 16 DT H3 H 1 9.834 0.002 . 1 . . . A 16 DT H3 . 19158 1 152 . 1 1 16 16 DT H5' H 1 4.356 0.001 . 1 . . . A 16 DT H5' . 19158 1 153 . 1 1 16 16 DT H5'' H 1 4.092 0.008 . 1 . . . A 16 DT H5'' . 19158 1 154 . 1 1 16 16 DT H6 H 1 7.075 0.003 . 1 . . . A 16 DT H6 . 19158 1 155 . 1 1 16 16 DT H71 H 1 1.058 0.001 . 1 . . . A 16 DT H7 . 19158 1 156 . 1 1 16 16 DT H72 H 1 1.058 0.001 . 1 . . . A 16 DT H7 . 19158 1 157 . 1 1 16 16 DT H73 H 1 1.058 0.001 . 1 . . . A 16 DT H7 . 19158 1 158 . 1 1 17 17 DG H1 H 1 11.556 0.003 . 1 . . . A 17 DG H1 . 19158 1 159 . 1 1 17 17 DG H1' H 1 5.910 0.002 . 1 . . . A 17 DG H1' . 19158 1 160 . 1 1 17 17 DG H2' H 1 3.361 0.002 . 1 . . . A 17 DG H2' . 19158 1 161 . 1 1 17 17 DG H2'' H 1 2.808 0.003 . 1 . . . A 17 DG H2'' . 19158 1 162 . 1 1 17 17 DG H4' H 1 4.408 0.003 . 1 . . . A 17 DG H4' . 19158 1 163 . 1 1 17 17 DG H5' H 1 4.102 0.000 . 1 . . . A 17 DG H5' . 19158 1 164 . 1 1 17 17 DG H5'' H 1 4.066 0.003 . 1 . . . A 17 DG H5'' . 19158 1 165 . 1 1 17 17 DG H8 H 1 7.367 0.002 . 1 . . . A 17 DG H8 . 19158 1 166 . 1 1 17 17 DG H21 H 1 9.615 0.003 . 1 . . . A 17 DG H21 . 19158 1 167 . 1 1 17 17 DG H22 H 1 7.065 0.004 . 1 . . . A 17 DG H22 . 19158 1 168 . 1 1 18 18 DG H1 H 1 11.741 0.003 . 1 . . . A 18 DG H1 . 19158 1 169 . 1 1 18 18 DG H1' H 1 5.981 0.000 . 1 . . . A 18 DG H1' . 19158 1 170 . 1 1 18 18 DG H2' H 1 2.148 0.001 . 2 . . . A 18 DG H2' . 19158 1 171 . 1 1 18 18 DG H3' H 1 4.919 0.002 . 1 . . . A 18 DG H3' . 19158 1 172 . 1 1 18 18 DG H8 H 1 7.866 0.002 . 1 . . . A 18 DG H8 . 19158 1 173 . 1 1 19 19 DG H1 H 1 10.168 0.003 . 1 . . . A 19 DG H1 . 19158 1 174 . 1 1 19 19 DG H1' H 1 6.003 0.002 . 1 . . . A 19 DG H1' . 19158 1 175 . 1 1 19 19 DG H2' H 1 2.634 0.000 . 1 . . . A 19 DG H2' . 19158 1 176 . 1 1 19 19 DG H2'' H 1 2.566 0.001 . 1 . . . A 19 DG H2'' . 19158 1 177 . 1 1 19 19 DG H3' H 1 4.804 0.000 . 1 . . . A 19 DG H3' . 19158 1 178 . 1 1 19 19 DG H4' H 1 4.217 0.000 . 1 . . . A 19 DG H4' . 19158 1 179 . 1 1 19 19 DG H5' H 1 4.167 0.001 . 1 . . . A 19 DG H5' . 19158 1 180 . 1 1 19 19 DG H5'' H 1 4.121 0.000 . 1 . . . A 19 DG H5'' . 19158 1 181 . 1 1 19 19 DG H8 H 1 7.966 0.001 . 1 . . . A 19 DG H8 . 19158 1 stop_ save_ save_assigned_chem_shift_list_exchangeable_protons_278K _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_exchangeable_protons_278K _Assigned_chem_shift_list.Entry_ID 19158 _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' . . . 19158 2 5 '2D [1H-13C] H1(C5)H8 JR HMBC' . . . 19158 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 5.811 0.002 . 1 . . . A 1 DG H1' . 19158 2 2 . 1 1 1 1 DG H2' H 1 2.728 0.002 . 1 . . . A 1 DG H2' . 19158 2 3 . 1 1 1 1 DG H2'' H 1 2.560 0.003 . 1 . . . A 1 DG H2'' . 19158 2 4 . 1 1 1 1 DG H3' H 1 4.963 0.002 . 1 . . . A 1 DG H3' . 19158 2 5 . 1 1 1 1 DG H4' H 1 4.357 0.002 . 1 . . . A 1 DG H4' . 19158 2 6 . 1 1 1 1 DG H5' H 1 4.027 0.002 . 1 . . . A 1 DG H5' . 19158 2 7 . 1 1 1 1 DG H5'' H 1 3.877 0.006 . 1 . . . A 1 DG H5'' . 19158 2 8 . 1 1 1 1 DG H8 H 1 7.369 0.001 . 1 . . . A 1 DG H8 . 19158 2 9 . 1 1 2 2 DG H1' H 1 5.989 0.002 . 1 . . . A 2 DG H1' . 19158 2 10 . 1 1 2 2 DG H2' H 1 2.566 0.002 . 1 . . . A 2 DG H2' . 19158 2 11 . 1 1 2 2 DG H2'' H 1 2.248 0.001 . 1 . . . A 2 DG H2'' . 19158 2 12 . 1 1 2 2 DG H3' H 1 5.001 0.002 . 1 . . . A 2 DG H3' . 19158 2 13 . 1 1 2 2 DG H4' H 1 4.401 0.002 . 1 . . . A 2 DG H4' . 19158 2 14 . 1 1 2 2 DG H5' H 1 4.141 0.002 . 2 . . . A 2 DG H5' . 19158 2 15 . 1 1 2 2 DG H8 H 1 7.663 0.001 . 1 . . . A 2 DG H8 . 19158 2 16 . 1 1 2 2 DG P P 31 -4.450 0.001 . 1 . . . A 2 DG P . 19158 2 17 . 1 1 3 3 DG H1' H 1 5.850 0.002 . 1 . . . A 3 DG H1' . 19158 2 18 . 1 1 3 3 DG H2' H 1 2.646 0.002 . 1 . . . A 3 DG H2' . 19158 2 19 . 1 1 3 3 DG H2'' H 1 2.521 0.003 . 1 . . . A 3 DG H2'' . 19158 2 20 . 1 1 3 3 DG H3' H 1 4.921 0.002 . 1 . . . A 3 DG H3' . 19158 2 21 . 1 1 3 3 DG H4' H 1 4.461 0.004 . 1 . . . A 3 DG H4' . 19158 2 22 . 1 1 3 3 DG H5' H 1 4.330 0.005 . 1 . . . A 3 DG H5' . 19158 2 23 . 1 1 3 3 DG H5'' H 1 4.162 0.006 . 1 . . . A 3 DG H5'' . 19158 2 24 . 1 1 3 3 DG H8 H 1 8.023 0.001 . 1 . . . A 3 DG H8 . 19158 2 25 . 1 1 3 3 DG P P 31 -3.952 0.002 . 1 . . . A 3 DG P . 19158 2 26 . 1 1 4 4 DT H1' H 1 5.455 0.004 . 1 . . . A 4 DT H1' . 19158 2 27 . 1 1 4 4 DT H2' H 1 2.023 0.005 . 1 . . . A 4 DT H2' . 19158 2 28 . 1 1 4 4 DT H2'' H 1 1.920 0.003 . 1 . . . A 4 DT H2'' . 19158 2 29 . 1 1 4 4 DT H3' H 1 4.558 0.003 . 1 . . . A 4 DT H3' . 19158 2 30 . 1 1 4 4 DT H4' H 1 3.789 0.002 . 1 . . . A 4 DT H4' . 19158 2 31 . 1 1 4 4 DT H5' H 1 4.350 0.004 . 1 . . . A 4 DT H5' . 19158 2 32 . 1 1 4 4 DT H5'' H 1 3.928 0.005 . 1 . . . A 4 DT H5'' . 19158 2 33 . 1 1 4 4 DT H6 H 1 7.271 0.001 . 1 . . . A 4 DT H6 . 19158 2 34 . 1 1 4 4 DT H71 H 1 1.867 0.002 . 1 . . . A 4 DT H7 . 19158 2 35 . 1 1 4 4 DT H72 H 1 1.867 0.002 . 1 . . . A 4 DT H7 . 19158 2 36 . 1 1 4 4 DT H73 H 1 1.867 0.002 . 1 . . . A 4 DT H7 . 19158 2 37 . 1 1 4 4 DT P P 31 -3.470 0.002 . 1 . . . A 4 DT P . 19158 2 38 . 1 1 5 5 DT H1' H 1 5.498 0.003 . 1 . . . A 5 DT H1' . 19158 2 39 . 1 1 5 5 DT H2' H 1 2.332 0.002 . 1 . . . A 5 DT H2' . 19158 2 40 . 1 1 5 5 DT H2'' H 1 1.757 0.001 . 1 . . . A 5 DT H2'' . 19158 2 41 . 1 1 5 5 DT H3' H 1 4.467 0.003 . 1 . . . A 5 DT H3' . 19158 2 42 . 1 1 5 5 DT H4' H 1 3.640 0.002 . 1 . . . A 5 DT H4' . 19158 2 43 . 1 1 5 5 DT H5' H 1 3.499 0.005 . 1 . . . A 5 DT H5' . 19158 2 44 . 1 1 5 5 DT H5'' H 1 2.634 0.006 . 1 . . . A 5 DT H5'' . 19158 2 45 . 1 1 5 5 DT H6 H 1 6.876 0.001 . 1 . . . A 5 DT H6 . 19158 2 46 . 1 1 5 5 DT H71 H 1 1.274 0.002 . 1 . . . A 5 DT H7 . 19158 2 47 . 1 1 5 5 DT H72 H 1 1.274 0.002 . 1 . . . A 5 DT H7 . 19158 2 48 . 1 1 5 5 DT H73 H 1 1.274 0.002 . 1 . . . A 5 DT H7 . 19158 2 49 . 1 1 5 5 DT P P 31 -4.243 0.003 . 1 . . . A 5 DT P . 19158 2 50 . 1 1 6 6 DG H1' H 1 5.906 0.001 . 1 . . . A 6 DG H1' . 19158 2 51 . 1 1 6 6 DG H2' H 1 2.827 0.005 . 1 . . . A 6 DG H2' . 19158 2 52 . 1 1 6 6 DG H2'' H 1 2.627 0.002 . 1 . . . A 6 DG H2'' . 19158 2 53 . 1 1 6 6 DG H3' H 1 5.079 0.003 . 1 . . . A 6 DG H3' . 19158 2 54 . 1 1 6 6 DG H4' H 1 4.194 0.003 . 1 . . . A 6 DG H4' . 19158 2 55 . 1 1 6 6 DG H5' H 1 4.354 0.006 . 1 . . . A 6 DG H5' . 19158 2 56 . 1 1 6 6 DG H5'' H 1 3.987 0.002 . 1 . . . A 6 DG H5'' . 19158 2 57 . 1 1 6 6 DG H8 H 1 7.347 0.001 . 1 . . . A 6 DG H8 . 19158 2 58 . 1 1 6 6 DG P P 31 -4.871 0.003 . 1 . . . A 6 DG P . 19158 2 59 . 1 1 7 7 DG H1' H 1 5.950 0.002 . 1 . . . A 7 DG H1' . 19158 2 60 . 1 1 7 7 DG H2' H 1 3.161 0.001 . 1 . . . A 7 DG H2' . 19158 2 61 . 1 1 7 7 DG H2'' H 1 2.654 0.002 . 1 . . . A 7 DG H2'' . 19158 2 62 . 1 1 7 7 DG H3' H 1 4.933 0.003 . 1 . . . A 7 DG H3' . 19158 2 63 . 1 1 7 7 DG H4' H 1 4.329 0.005 . 1 . . . A 7 DG H4' . 19158 2 64 . 1 1 7 7 DG H5' H 1 4.232 0.001 . 1 . . . A 7 DG H5' . 19158 2 65 . 1 1 7 7 DG H5'' H 1 4.184 0.005 . 1 . . . A 7 DG H5'' . 19158 2 66 . 1 1 7 7 DG H8 H 1 7.539 0.001 . 1 . . . A 7 DG H8 . 19158 2 67 . 1 1 7 7 DG P P 31 -4.732 0.005 . 1 . . . A 7 DG P . 19158 2 68 . 1 1 8 8 DG H1' H 1 5.951 0.003 . 1 . . . A 8 DG H1' . 19158 2 69 . 1 1 8 8 DG H2' H 1 2.718 0.004 . 1 . . . A 8 DG H2' . 19158 2 70 . 1 1 8 8 DG H2'' H 1 2.639 0.001 . 1 . . . A 8 DG H2'' . 19158 2 71 . 1 1 8 8 DG H3' H 1 4.991 0.002 . 1 . . . A 8 DG H3' . 19158 2 72 . 1 1 8 8 DG H4' H 1 4.493 0.002 . 1 . . . A 8 DG H4' . 19158 2 73 . 1 1 8 8 DG H5' H 1 4.397 0.009 . 1 . . . A 8 DG H5' . 19158 2 74 . 1 1 8 8 DG H5'' H 1 4.089 0.002 . 1 . . . A 8 DG H5'' . 19158 2 75 . 1 1 8 8 DG H8 H 1 8.048 0.001 . 1 . . . A 8 DG H8 . 19158 2 76 . 1 1 8 8 DG P P 31 -4.232 0.003 . 1 . . . A 8 DG P . 19158 2 77 . 1 1 9 9 DT H1' H 1 5.606 0.002 . 1 . . . A 9 DT H1' . 19158 2 78 . 1 1 9 9 DT H2' H 1 2.232 0.002 . 1 . . . A 9 DT H2' . 19158 2 79 . 1 1 9 9 DT H2'' H 1 1.525 0.002 . 1 . . . A 9 DT H2'' . 19158 2 80 . 1 1 9 9 DT H3' H 1 4.515 0.005 . 1 . . . A 9 DT H3' . 19158 2 81 . 1 1 9 9 DT H4' H 1 4.034 0.002 . 1 . . . A 9 DT H4' . 19158 2 82 . 1 1 9 9 DT H5' H 1 3.631 0.003 . 1 . . . A 9 DT H5' . 19158 2 83 . 1 1 9 9 DT H5'' H 1 3.527 0.006 . 1 . . . A 9 DT H5'' . 19158 2 84 . 1 1 9 9 DT H6 H 1 7.076 0.001 . 1 . . . A 9 DT H6 . 19158 2 85 . 1 1 9 9 DT H71 H 1 1.795 0.002 . 1 . . . A 9 DT H7 . 19158 2 86 . 1 1 9 9 DT H72 H 1 1.795 0.002 . 1 . . . A 9 DT H7 . 19158 2 87 . 1 1 9 9 DT H73 H 1 1.795 0.002 . 1 . . . A 9 DT H7 . 19158 2 88 . 1 1 9 9 DT P P 31 -3.895 0.003 . 1 . . . A 9 DT P . 19158 2 89 . 1 1 10 10 DT H1' H 1 5.450 0.003 . 1 . . . A 10 DT H1' . 19158 2 90 . 1 1 10 10 DT H2' H 1 2.078 0.000 . 1 . . . A 10 DT H2' . 19158 2 91 . 1 1 10 10 DT H2'' H 1 1.912 0.004 . 1 . . . A 10 DT H2'' . 19158 2 92 . 1 1 10 10 DT H3' H 1 4.579 0.004 . 1 . . . A 10 DT H3' . 19158 2 93 . 1 1 10 10 DT H4' H 1 3.510 0.002 . 1 . . . A 10 DT H4' . 19158 2 94 . 1 1 10 10 DT H5' H 1 3.639 0.004 . 1 . . . A 10 DT H5' . 19158 2 95 . 1 1 10 10 DT H5'' H 1 3.549 0.002 . 1 . . . A 10 DT H5'' . 19158 2 96 . 1 1 10 10 DT H6 H 1 7.283 0.001 . 1 . . . A 10 DT H6 . 19158 2 97 . 1 1 10 10 DT H71 H 1 1.576 0.002 . 1 . . . A 10 DT H7 . 19158 2 98 . 1 1 10 10 DT H72 H 1 1.576 0.002 . 1 . . . A 10 DT H7 . 19158 2 99 . 1 1 10 10 DT H73 H 1 1.576 0.002 . 1 . . . A 10 DT H7 . 19158 2 100 . 1 1 10 10 DT P P 31 -4.089 0.001 . 1 . . . A 10 DT P . 19158 2 101 . 1 1 11 11 DT H1' H 1 5.489 0.002 . 1 . . . A 11 DT H1' . 19158 2 102 . 1 1 11 11 DT H2' H 1 2.419 0.003 . 1 . . . A 11 DT H2' . 19158 2 103 . 1 1 11 11 DT H2'' H 1 1.757 0.007 . 1 . . . A 11 DT H2'' . 19158 2 104 . 1 1 11 11 DT H3' H 1 4.753 0.002 . 1 . . . A 11 DT H3' . 19158 2 105 . 1 1 11 11 DT H4' H 1 4.493 0.003 . 1 . . . A 11 DT H4' . 19158 2 106 . 1 1 11 11 DT H5' H 1 4.085 0.006 . 1 . . . A 11 DT H5' . 19158 2 107 . 1 1 11 11 DT H5'' H 1 3.997 0.004 . 1 . . . A 11 DT H5'' . 19158 2 108 . 1 1 11 11 DT H6 H 1 7.227 0.001 . 1 . . . A 11 DT H6 . 19158 2 109 . 1 1 11 11 DT H71 H 1 1.560 0.002 . 1 . . . A 11 DT H7 . 19158 2 110 . 1 1 11 11 DT H72 H 1 1.560 0.002 . 1 . . . A 11 DT H7 . 19158 2 111 . 1 1 11 11 DT H73 H 1 1.560 0.002 . 1 . . . A 11 DT H7 . 19158 2 112 . 1 1 11 11 DT P P 31 -4.562 0.001 . 1 . . . A 11 DT P . 19158 2 113 . 1 1 12 12 DT H1' H 1 6.327 0.001 . 1 . . . A 12 DT H1' . 19158 2 114 . 1 1 12 12 DT H2' H 1 2.463 0.001 . 1 . . . A 12 DT H2' . 19158 2 115 . 1 1 12 12 DT H2'' H 1 2.099 0.002 . 1 . . . A 12 DT H2'' . 19158 2 116 . 1 1 12 12 DT H3' H 1 4.595 0.002 . 1 . . . A 12 DT H3' . 19158 2 117 . 1 1 12 12 DT H4' H 1 3.091 0.003 . 1 . . . A 12 DT H4' . 19158 2 118 . 1 1 12 12 DT H5' H 1 3.002 0.004 . 1 . . . A 12 DT H5' . 19158 2 119 . 1 1 12 12 DT H5'' H 1 2.902 0.002 . 1 . . . A 12 DT H5'' . 19158 2 120 . 1 1 12 12 DT H6 H 1 7.640 0.001 . 1 . . . A 12 DT H6 . 19158 2 121 . 1 1 12 12 DT H71 H 1 1.771 0.002 . 1 . . . A 12 DT H7 . 19158 2 122 . 1 1 12 12 DT H72 H 1 1.771 0.002 . 1 . . . A 12 DT H7 . 19158 2 123 . 1 1 12 12 DT H73 H 1 1.771 0.002 . 1 . . . A 12 DT H7 . 19158 2 124 . 1 1 12 12 DT P P 31 -3.192 0.003 . 1 . . . A 12 DT P . 19158 2 125 . 1 1 13 13 DG H1' H 1 6.177 0.002 . 1 . . . A 13 DG H1' . 19158 2 126 . 1 1 13 13 DG H2' H 1 3.547 0.001 . 1 . . . A 13 DG H2' . 19158 2 127 . 1 1 13 13 DG H2'' H 1 3.088 0.002 . 1 . . . A 13 DG H2'' . 19158 2 128 . 1 1 13 13 DG H3' H 1 5.033 0.003 . 1 . . . A 13 DG H3' . 19158 2 129 . 1 1 13 13 DG H4' H 1 4.900 0.003 . 1 . . . A 13 DG H4' . 19158 2 130 . 1 1 13 13 DG H5' H 1 4.532 0.004 . 1 . . . A 13 DG H5' . 19158 2 131 . 1 1 13 13 DG H5'' H 1 4.215 0.000 . 1 . . . A 13 DG H5'' . 19158 2 132 . 1 1 13 13 DG H8 H 1 7.549 0.001 . 1 . . . A 13 DG H8 . 19158 2 133 . 1 1 13 13 DG P P 31 -4.079 0.001 . 1 . . . A 13 DG P . 19158 2 134 . 1 1 14 14 DG H1' H 1 6.283 0.003 . 1 . . . A 14 DG H1' . 19158 2 135 . 1 1 14 14 DG H2' H 1 2.821 0.001 . 1 . . . A 14 DG H2' . 19158 2 136 . 1 1 14 14 DG H2'' H 1 2.514 0.003 . 1 . . . A 14 DG H2'' . 19158 2 137 . 1 1 14 14 DG H3' H 1 5.218 0.002 . 1 . . . A 14 DG H3' . 19158 2 138 . 1 1 14 14 DG H4' H 1 4.427 0.002 . 1 . . . A 14 DG H4' . 19158 2 139 . 1 1 14 14 DG H5' H 1 4.391 0.002 . 2 . . . A 14 DG H5' . 19158 2 140 . 1 1 14 14 DG H8 H 1 7.876 0.001 . 1 . . . A 14 DG H8 . 19158 2 141 . 1 1 14 14 DG P P 31 -4.394 0.000 . 1 . . . A 14 DG P . 19158 2 142 . 1 1 15 15 DG H1' H 1 6.284 0.002 . 1 . . . A 15 DG H1' . 19158 2 143 . 1 1 15 15 DG H2' H 1 3.102 0.003 . 1 . . . A 15 DG H2' . 19158 2 144 . 1 1 15 15 DG H2'' H 1 2.517 0.002 . 1 . . . A 15 DG H2'' . 19158 2 145 . 1 1 15 15 DG H3' H 1 5.093 0.002 . 1 . . . A 15 DG H3' . 19158 2 146 . 1 1 15 15 DG H4' H 1 4.433 0.002 . 1 . . . A 15 DG H4' . 19158 2 147 . 1 1 15 15 DG H5' H 1 4.261 0.004 . 2 . . . A 15 DG H5' . 19158 2 148 . 1 1 15 15 DG H8 H 1 8.018 0.001 . 1 . . . A 15 DG H8 . 19158 2 149 . 1 1 15 15 DG P P 31 -5.657 0.001 . 1 . . . A 15 DG P . 19158 2 150 . 1 1 16 16 DT H1' H 1 6.042 0.002 . 1 . . . A 16 DT H1' . 19158 2 151 . 1 1 16 16 DT H2' H 1 2.711 0.004 . 1 . . . A 16 DT H2' . 19158 2 152 . 1 1 16 16 DT H2'' H 1 2.086 0.002 . 1 . . . A 16 DT H2'' . 19158 2 153 . 1 1 16 16 DT H3' H 1 4.989 0.002 . 1 . . . A 16 DT H3' . 19158 2 154 . 1 1 16 16 DT H4' H 1 4.450 0.001 . 1 . . . A 16 DT H4' . 19158 2 155 . 1 1 16 16 DT H5' H 1 4.404 0.003 . 1 . . . A 16 DT H5' . 19158 2 156 . 1 1 16 16 DT H5'' H 1 4.148 0.004 . 1 . . . A 16 DT H5'' . 19158 2 157 . 1 1 16 16 DT H6 H 1 7.141 0.001 . 1 . . . A 16 DT H6 . 19158 2 158 . 1 1 16 16 DT H71 H 1 1.118 0.002 . 1 . . . A 16 DT H7 . 19158 2 159 . 1 1 16 16 DT H72 H 1 1.118 0.002 . 1 . . . A 16 DT H7 . 19158 2 160 . 1 1 16 16 DT H73 H 1 1.118 0.002 . 1 . . . A 16 DT H7 . 19158 2 161 . 1 1 16 16 DT P P 31 -5.623 0.001 . 1 . . . A 16 DT P . 19158 2 162 . 1 1 17 17 DG H1' H 1 5.952 0.001 . 1 . . . A 17 DG H1' . 19158 2 163 . 1 1 17 17 DG H2' H 1 3.451 0.002 . 1 . . . A 17 DG H2' . 19158 2 164 . 1 1 17 17 DG H2'' H 1 2.856 0.002 . 1 . . . A 17 DG H2'' . 19158 2 165 . 1 1 17 17 DG H3' H 1 4.998 0.004 . 1 . . . A 17 DG H3' . 19158 2 166 . 1 1 17 17 DG H4' H 1 4.450 0.001 . 1 . . . A 17 DG H4' . 19158 2 167 . 1 1 17 17 DG H5' H 1 4.164 0.003 . 1 . . . A 17 DG H5' . 19158 2 168 . 1 1 17 17 DG H5'' H 1 4.098 0.006 . 1 . . . A 17 DG H5'' . 19158 2 169 . 1 1 17 17 DG H8 H 1 7.408 0.001 . 1 . . . A 17 DG H8 . 19158 2 170 . 1 1 17 17 DG P P 31 -4.915 0.003 . 1 . . . A 17 DG P . 19158 2 171 . 1 1 18 18 DG H1' H 1 6.041 0.002 . 1 . . . A 18 DG H1' . 19158 2 172 . 1 1 18 18 DG H2' H 1 2.256 0.002 . 2 . . . A 18 DG H2' . 19158 2 173 . 1 1 18 18 DG H3' H 1 4.976 0.002 . 1 . . . A 18 DG H3' . 19158 2 174 . 1 1 18 18 DG H4' H 1 4.331 0.002 . 1 . . . A 18 DG H4' . 19158 2 175 . 1 1 18 18 DG H5' H 1 4.129 0.002 . 2 . . . A 18 DG H5' . 19158 2 176 . 1 1 18 18 DG H8 H 1 7.912 0.002 . 1 . . . A 18 DG H8 . 19158 2 177 . 1 1 18 18 DG P P 31 -4.383 0.001 . 1 . . . A 18 DG P . 19158 2 178 . 1 1 19 19 DG H1' H 1 6.092 0.001 . 1 . . . A 19 DG H1' . 19158 2 179 . 1 1 19 19 DG H2' H 1 2.662 0.001 . 1 . . . A 19 DG H2' . 19158 2 180 . 1 1 19 19 DG H2'' H 1 2.603 0.001 . 1 . . . A 19 DG H2'' . 19158 2 181 . 1 1 19 19 DG H3' H 1 4.831 0.000 . 1 . . . A 19 DG H3' . 19158 2 182 . 1 1 19 19 DG H4' H 1 4.211 0.003 . 1 . . . A 19 DG H4' . 19158 2 183 . 1 1 19 19 DG H5' H 1 4.314 0.003 . 1 . . . A 19 DG H5' . 19158 2 184 . 1 1 19 19 DG H5'' H 1 4.171 0.001 . 1 . . . A 19 DG H5'' . 19158 2 185 . 1 1 19 19 DG H8 H 1 8.014 0.002 . 1 . . . A 19 DG H8 . 19158 2 186 . 1 1 19 19 DG P P 31 -4.463 0.001 . 1 . . . A 19 DG P . 19158 2 stop_ save_