data_34035 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34035 _Entry.Title ; A two-quartet G-quadruplex formed by human telomere in KCl solution at pH 5.0 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-08-17 _Entry.Accession_date 2016-08-17 _Entry.Last_release_date 2017-07-31 _Entry.Original_release_date 2017-07-31 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.10 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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.ORCID _Entry_author.Entry_ID 1 P. Galer P. . . . 34035 2 B. Wang B. . . . 34035 3 P. Sket P. . . . 34035 4 J. Plavec J. . . . 34035 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34035 G-quadruplex . 34035 'human telomere repeat' . 34035 topology . 34035 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34035 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 172 34035 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 . . 2018-01-11 . original BMRB . 34035 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 34034 ; A two-quartet G-quadruplex formed by human telomere in KCl solution at neutral pH ; 34035 PDB 5LQH 'BMRB Entry Tracking System' 34035 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34035 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Ammonium ion as a probe to asses the kinetics of structural changes upon de/protonation of G-quadruplexes ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 B. Wang B. . . . 34035 1 2 P. Galer P. . . . 34035 1 3 P. Sket P. . . . 34035 1 4 J. Plavec J. . . . 34035 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34035 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*G)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _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 entity_1 1 $entity_1 A A yes . . . . . . 34035 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34035 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "DNA (5'-D(*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*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 ; TAGGGTTAGGGTTAGGGTTA GG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6958.484 _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 1 DT . 34035 1 2 2 DA . 34035 1 3 3 DG . 34035 1 4 4 DG . 34035 1 5 5 DG . 34035 1 6 6 DT . 34035 1 7 7 DT . 34035 1 8 8 DA . 34035 1 9 9 DG . 34035 1 10 10 DG . 34035 1 11 11 DG . 34035 1 12 12 DT . 34035 1 13 13 DT . 34035 1 14 14 DA . 34035 1 15 15 DG . 34035 1 16 16 DG . 34035 1 17 17 DG . 34035 1 18 18 DT . 34035 1 19 19 DT . 34035 1 20 20 DA . 34035 1 21 21 DG . 34035 1 22 22 DG . 34035 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 . DT 1 1 34035 1 . DA 2 2 34035 1 . DG 3 3 34035 1 . DG 4 4 34035 1 . DG 5 5 34035 1 . DT 6 6 34035 1 . DT 7 7 34035 1 . DA 8 8 34035 1 . DG 9 9 34035 1 . DG 10 10 34035 1 . DG 11 11 34035 1 . DT 12 12 34035 1 . DT 13 13 34035 1 . DA 14 14 34035 1 . DG 15 15 34035 1 . DG 16 16 34035 1 . DG 17 17 34035 1 . DT 18 18 34035 1 . DT 19 19 34035 1 . DA 20 20 34035 1 . DG 21 21 34035 1 . DG 22 22 34035 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 34035 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34035 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 34035 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34035 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34035 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM 8% 13C, 8% 15N DNA (5'-D(*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*G)-3'), 70 mM potassium chloride, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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(*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*G)-3')" '8% 13C, 8% 15N' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 34035 1 2 'potassium chloride' 'natural abundance' . . . . . . 70 . . mM . . . . 34035 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34035 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM DNA (5'-D(*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*G)-3'), 70 mM potassium chloride, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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(*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 34035 2 2 'potassium chloride' 'natural abundance' . . . . . . 70 . . mM . . . . 34035 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34035 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM DNA (5'-D(*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*G)-3'), 70 mM potassium chloride, 100% D2O ; _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(*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 34035 3 2 'potassium chloride' 'natural abundance' . . . . . . 70 . . mM . . . . 34035 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34035 _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' 70 . mM 34035 1 pH 5.0 . pH 34035 1 pressure 1 . atm 34035 1 temperature 278 . K 34035 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34035 _Software.ID 1 _Software.Type . _Software.Name AMBER _Software.Version 14 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34035 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 34035 1 refinement 34035 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34035 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34035 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 34035 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34035 _Software.ID 3 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 34035 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34035 3 collection 34035 3 processing 34035 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34035 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent-Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34035 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent-Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 34035 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Agilent-Varian 'Uniform NMR System' . 600 . . . 34035 1 2 NMR_spectrometer_2 Agilent-Varian 'Uniform NMR System' . 800 . . . 34035 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 34035 _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 '1D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34035 1 2 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34035 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34035 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34035 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34035 1 6 '2D NOESY' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34035 1 7 '2D DQF-COSY' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34035 1 8 '2D ROESY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34035 1 9 '2D NOESY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34035 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34035 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 34035 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34035 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 '1D 1H-15N HSQC' . . . 34035 1 2 '2D 1H-15N HSQC NH2 only' . . . 34035 1 3 '2D 1H-13C HSQC aromatic' . . . 34035 1 4 '2D 1H-1H TOCSY' . . . 34035 1 5 '2D 1H-1H TOCSY' . . . 34035 1 6 '2D NOESY' . . . 34035 1 7 '2D DQF-COSY' . . . 34035 1 8 '2D ROESY' . . . 34035 1 9 '2D NOESY' . . . 34035 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 34035 1 3 $software_3 . . 34035 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.Ambiguity_set_ID _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 DT H1' H 1 5.388 0.001 4 1 . . . . A 1 DT H1' . 34035 1 2 . 1 1 1 1 DT H2' H 1 1.577 0.002 6 1 . . . . A 1 DT H2' . 34035 1 3 . 1 1 1 1 DT H2'' H 1 2.159 0.004 6 1 . . . . A 1 DT H2'' . 34035 1 4 . 1 1 1 1 DT H3 H 1 10.552 0.000 1 1 . . . . A 1 DT H3 . 34035 1 5 . 1 1 1 1 DT H3' H 1 4.542 0.001 4 1 . . . . A 1 DT H3' . 34035 1 6 . 1 1 1 1 DT H4' H 1 3.957 0.000 1 1 . . . . A 1 DT H4' . 34035 1 7 . 1 1 1 1 DT H6 H 1 6.712 0.000 6 1 . . . . A 1 DT H6 . 34035 1 8 . 1 1 1 1 DT H71 H 1 1.380 0.000 1 1 . . . . A 1 DT H71 . 34035 1 9 . 1 1 1 1 DT H72 H 1 1.380 0.000 1 1 . . . . A 1 DT H72 . 34035 1 10 . 1 1 1 1 DT H73 H 1 1.380 0.000 1 1 . . . . A 1 DT H73 . 34035 1 11 . 1 1 2 2 DA H1' H 1 5.908 0.003 3 1 . . . . A 2 DA H1' . 34035 1 12 . 1 1 2 2 DA H2 H 1 7.819 0.000 1 1 . . . . A 2 DA H2 . 34035 1 13 . 1 1 2 2 DA H2' H 1 2.729 0.001 8 1 . . . . A 2 DA H2' . 34035 1 14 . 1 1 2 2 DA H2'' H 1 3.273 0.003 7 1 . . . . A 2 DA H2'' . 34035 1 15 . 1 1 2 2 DA H8 H 1 7.830 0.000 11 1 . . . . A 2 DA H8 . 34035 1 16 . 1 1 2 2 DA H61 H 1 7.311 0.000 2 1 . . . . A 2 DA H61 . 34035 1 17 . 1 1 2 2 DA H62 H 1 7.899 0.002 3 1 . . . . A 2 DA H62 . 34035 1 18 . 1 1 3 3 DG H1 H 1 11.646 0.000 1 1 . . . . A 3 DG H1 . 34035 1 19 . 1 1 3 3 DG H1' H 1 5.986 0.003 4 1 . . . . A 3 DG H1' . 34035 1 20 . 1 1 3 3 DG H2' H 1 3.480 0.001 6 1 . . . . A 3 DG H2' . 34035 1 21 . 1 1 3 3 DG H2'' H 1 2.818 0.002 6 1 . . . . A 3 DG H2'' . 34035 1 22 . 1 1 3 3 DG H3' H 1 4.904 0.002 4 1 . . . . A 3 DG H3' . 34035 1 23 . 1 1 3 3 DG H8 H 1 7.073 0.001 6 1 . . . . A 3 DG H8 . 34035 1 24 . 1 1 4 4 DG H1 H 1 11.884 0.004 7 1 . . . . A 4 DG H1 . 34035 1 25 . 1 1 4 4 DG H1' H 1 6.370 0.002 3 1 . . . . A 4 DG H1' . 34035 1 26 . 1 1 4 4 DG H2' H 1 2.362 0.002 4 1 . . . . A 4 DG H2' . 34035 1 27 . 1 1 4 4 DG H2'' H 1 2.493 0.002 4 1 . . . . A 4 DG H2'' . 34035 1 28 . 1 1 4 4 DG H3' H 1 4.768 0.001 3 1 . . . . A 4 DG H3' . 34035 1 29 . 1 1 4 4 DG H4' H 1 3.611 0.000 1 1 . . . . A 4 DG H4' . 34035 1 30 . 1 1 4 4 DG H8 H 1 7.837 0.002 7 1 . . . . A 4 DG H8 . 34035 1 31 . 1 1 5 5 DG H1 H 1 11.418 0.001 5 1 . . . . A 5 DG H1 . 34035 1 32 . 1 1 5 5 DG H1' H 1 6.081 0.002 3 1 . . . . A 5 DG H1' . 34035 1 33 . 1 1 5 5 DG H2' H 1 3.202 0.002 5 1 . . . . A 5 DG H2' . 34035 1 34 . 1 1 5 5 DG H2'' H 1 2.696 0.002 5 1 . . . . A 5 DG H2'' . 34035 1 35 . 1 1 5 5 DG H3' H 1 5.268 0.002 4 1 . . . . A 5 DG H3' . 34035 1 36 . 1 1 5 5 DG H4' H 1 4.259 0.000 1 1 . . . . A 5 DG H4' . 34035 1 37 . 1 1 5 5 DG H5' H 1 4.495 0.000 1 2 . . . . A 5 DG H5' . 34035 1 38 . 1 1 5 5 DG H8 H 1 8.060 0.001 11 1 . . . . A 5 DG H8 . 34035 1 39 . 1 1 5 5 DG H21 H 1 6.832 0.000 1 1 . . . . A 5 DG H21 . 34035 1 40 . 1 1 6 6 DT H1' H 1 6.009 0.000 1 1 . . . . A 6 DT H1' . 34035 1 41 . 1 1 6 6 DT H2' H 1 1.380 0.001 2 1 . . . . A 6 DT H2' . 34035 1 42 . 1 1 6 6 DT H2'' H 1 2.167 0.000 3 1 . . . . A 6 DT H2'' . 34035 1 43 . 1 1 6 6 DT H3 H 1 11.234 0.000 1 1 . . . . A 6 DT H3 . 34035 1 44 . 1 1 6 6 DT H3' H 1 4.771 0.005 3 1 . . . . A 6 DT H3' . 34035 1 45 . 1 1 6 6 DT H4' H 1 4.322 0.000 1 1 . . . . A 6 DT H4' . 34035 1 46 . 1 1 6 6 DT H5' H 1 4.217 0.000 1 2 . . . . A 6 DT H5' . 34035 1 47 . 1 1 6 6 DT H6 H 1 7.838 0.001 8 1 . . . . A 6 DT H6 . 34035 1 48 . 1 1 6 6 DT H71 H 1 1.978 0.000 1 1 . . . . A 6 DT H71 . 34035 1 49 . 1 1 6 6 DT H72 H 1 1.978 0.000 1 1 . . . . A 6 DT H72 . 34035 1 50 . 1 1 6 6 DT H73 H 1 1.978 0.000 1 1 . . . . A 6 DT H73 . 34035 1 51 . 1 1 7 7 DT H1' H 1 5.713 0.003 4 1 . . . . A 7 DT H1' . 34035 1 52 . 1 1 7 7 DT H2' H 1 0.565 0.002 5 1 . . . . A 7 DT H2' . 34035 1 53 . 1 1 7 7 DT H2'' H 1 1.433 0.001 5 1 . . . . A 7 DT H2'' . 34035 1 54 . 1 1 7 7 DT H3 H 1 10.412 0.001 2 1 . . . . A 7 DT H3 . 34035 1 55 . 1 1 7 7 DT H3' H 1 4.541 0.001 4 1 . . . . A 7 DT H3' . 34035 1 56 . 1 1 7 7 DT H4' H 1 4.052 0.000 1 1 . . . . A 7 DT H4' . 34035 1 57 . 1 1 7 7 DT H5' H 1 3.836 0.000 1 2 . . . . A 7 DT H5' . 34035 1 58 . 1 1 7 7 DT H6 H 1 7.085 0.000 6 1 . . . . A 7 DT H6 . 34035 1 59 . 1 1 7 7 DT H71 H 1 1.478 0.000 1 1 . . . . A 7 DT H71 . 34035 1 60 . 1 1 7 7 DT H72 H 1 1.478 0.000 1 1 . . . . A 7 DT H72 . 34035 1 61 . 1 1 7 7 DT H73 H 1 1.478 0.000 1 1 . . . . A 7 DT H73 . 34035 1 62 . 1 1 8 8 DA H1' H 1 6.011 0.000 3 1 . . . . A 8 DA H1' . 34035 1 63 . 1 1 8 8 DA H2 H 1 6.305 0.001 2 1 . . . . A 8 DA H2 . 34035 1 64 . 1 1 8 8 DA H2' H 1 2.835 0.001 6 1 . . . . A 8 DA H2' . 34035 1 65 . 1 1 8 8 DA H2'' H 1 2.478 0.001 6 1 . . . . A 8 DA H2'' . 34035 1 66 . 1 1 8 8 DA H3' H 1 4.996 0.007 3 1 . . . . A 8 DA H3' . 34035 1 67 . 1 1 8 8 DA H4' H 1 4.260 0.000 1 1 . . . . A 8 DA H4' . 34035 1 68 . 1 1 8 8 DA H8 H 1 7.992 0.002 10 1 . . . . A 8 DA H8 . 34035 1 69 . 1 1 8 8 DA H61 H 1 6.896 0.001 5 1 . . . . A 8 DA H61 . 34035 1 70 . 1 1 8 8 DA H62 H 1 8.115 0.002 5 1 . . . . A 8 DA H62 . 34035 1 71 . 1 1 9 9 DG H1 H 1 11.808 0.001 3 1 . . . . A 9 DG H1 . 34035 1 72 . 1 1 9 9 DG H1' H 1 6.112 0.002 4 1 . . . . A 9 DG H1' . 34035 1 73 . 1 1 9 9 DG H2' H 1 3.669 0.002 6 1 . . . . A 9 DG H2' . 34035 1 74 . 1 1 9 9 DG H2'' H 1 2.878 0.002 6 1 . . . . A 9 DG H2'' . 34035 1 75 . 1 1 9 9 DG H3' H 1 4.883 0.003 4 1 . . . . A 9 DG H3' . 34035 1 76 . 1 1 9 9 DG H8 H 1 7.450 0.004 6 1 . . . . A 9 DG H8 . 34035 1 77 . 1 1 10 10 DG H1 H 1 11.368 0.006 3 1 . . . . A 10 DG H1 . 34035 1 78 . 1 1 10 10 DG H1' H 1 5.964 0.004 4 1 . . . . A 10 DG H1' . 34035 1 79 . 1 1 10 10 DG H2' H 1 2.012 0.004 6 1 . . . . A 10 DG H2' . 34035 1 80 . 1 1 10 10 DG H2'' H 1 2.357 0.003 6 1 . . . . A 10 DG H2'' . 34035 1 81 . 1 1 10 10 DG H3' H 1 4.982 0.002 4 1 . . . . A 10 DG H3' . 34035 1 82 . 1 1 10 10 DG H8 H 1 7.614 0.001 11 1 . . . . A 10 DG H8 . 34035 1 83 . 1 1 11 11 DG H1 H 1 11.184 0.001 4 1 . . . . A 11 DG H1 . 34035 1 84 . 1 1 11 11 DG H1' H 1 5.498 0.003 4 1 . . . . A 11 DG H1' . 34035 1 85 . 1 1 11 11 DG H2' H 1 2.961 0.004 6 1 . . . . A 11 DG H2' . 34035 1 86 . 1 1 11 11 DG H2'' H 1 2.519 0.001 5 1 . . . . A 11 DG H2'' . 34035 1 87 . 1 1 11 11 DG H3' H 1 5.492 0.003 3 1 . . . . A 11 DG H3' . 34035 1 88 . 1 1 11 11 DG H4' H 1 4.807 0.000 1 1 . . . . A 11 DG H4' . 34035 1 89 . 1 1 11 11 DG H8 H 1 8.159 0.001 10 1 . . . . A 11 DG H8 . 34035 1 90 . 1 1 12 12 DT H1' H 1 5.711 0.000 1 1 . . . . A 12 DT H1' . 34035 1 91 . 1 1 12 12 DT H2' H 1 2.172 0.000 1 1 . . . . A 12 DT H2' . 34035 1 92 . 1 1 12 12 DT H3' H 1 4.759 0.000 2 1 . . . . A 12 DT H3' . 34035 1 93 . 1 1 12 12 DT H6 H 1 7.095 0.002 4 1 . . . . A 12 DT H6 . 34035 1 94 . 1 1 13 13 DT H1' H 1 6.150 0.000 1 1 . . . . A 13 DT H1' . 34035 1 95 . 1 1 13 13 DT H2' H 1 2.342 0.001 2 1 . . . . A 13 DT H2' . 34035 1 96 . 1 1 13 13 DT H2'' H 1 2.394 0.001 2 1 . . . . A 13 DT H2'' . 34035 1 97 . 1 1 13 13 DT H3' H 1 4.767 0.002 3 1 . . . . A 13 DT H3' . 34035 1 98 . 1 1 13 13 DT H4' H 1 3.997 0.000 1 1 . . . . A 13 DT H4' . 34035 1 99 . 1 1 13 13 DT H5' H 1 3.934 0.000 1 2 . . . . A 13 DT H5' . 34035 1 100 . 1 1 13 13 DT H6 H 1 7.584 0.001 7 1 . . . . A 13 DT H6 . 34035 1 101 . 1 1 13 13 DT H71 H 1 1.857 0.000 1 1 . . . . A 13 DT H71 . 34035 1 102 . 1 1 13 13 DT H72 H 1 1.857 0.000 1 1 . . . . A 13 DT H72 . 34035 1 103 . 1 1 13 13 DT H73 H 1 1.857 0.000 1 1 . . . . A 13 DT H73 . 34035 1 104 . 1 1 14 14 DA H1' H 1 5.706 0.002 5 1 . . . . A 14 DA H1' . 34035 1 105 . 1 1 14 14 DA H2 H 1 6.280 0.000 1 1 . . . . A 14 DA H2 . 34035 1 106 . 1 1 14 14 DA H2' H 1 2.207 0.002 5 1 . . . . A 14 DA H2' . 34035 1 107 . 1 1 14 14 DA H2'' H 1 2.327 0.002 5 1 . . . . A 14 DA H2'' . 34035 1 108 . 1 1 14 14 DA H3' H 1 4.741 0.004 4 1 . . . . A 14 DA H3' . 34035 1 109 . 1 1 14 14 DA H5' H 1 3.608 0.000 1 2 . . . . A 14 DA H5' . 34035 1 110 . 1 1 14 14 DA H8 H 1 7.819 0.001 5 1 . . . . A 14 DA H8 . 34035 1 111 . 1 1 15 15 DG H1 H 1 8.610 0.001 5 1 . . . . A 15 DG H1 . 34035 1 112 . 1 1 15 15 DG H1' H 1 5.823 0.002 4 1 . . . . A 15 DG H1' . 34035 1 113 . 1 1 15 15 DG H2' H 1 2.123 0.003 5 1 . . . . A 15 DG H2' . 34035 1 114 . 1 1 15 15 DG H2'' H 1 2.636 0.002 5 1 . . . . A 15 DG H2'' . 34035 1 115 . 1 1 15 15 DG H3' H 1 5.075 0.002 3 1 . . . . A 15 DG H3' . 34035 1 116 . 1 1 15 15 DG H8 H 1 7.250 0.001 13 1 . . . . A 15 DG H8 . 34035 1 117 . 1 1 15 15 DG H21 H 1 5.918 0.002 2 1 . . . . A 15 DG H21 . 34035 1 118 . 1 1 16 16 DG H1 H 1 12.022 0.006 5 1 . . . . A 16 DG H1 . 34035 1 119 . 1 1 16 16 DG H1' H 1 6.059 0.001 4 1 . . . . A 16 DG H1' . 34035 1 120 . 1 1 16 16 DG H2' H 1 3.626 0.003 6 1 . . . . A 16 DG H2' . 34035 1 121 . 1 1 16 16 DG H2'' H 1 2.864 0.002 6 1 . . . . A 16 DG H2'' . 34035 1 122 . 1 1 16 16 DG H3' H 1 4.888 0.001 4 1 . . . . A 16 DG H3' . 34035 1 123 . 1 1 16 16 DG H8 H 1 7.453 0.001 7 1 . . . . A 16 DG H8 . 34035 1 124 . 1 1 17 17 DG H1 H 1 11.634 0.002 5 1 . . . . A 17 DG H1 . 34035 1 125 . 1 1 17 17 DG H1' H 1 5.875 0.003 5 1 . . . . A 17 DG H1' . 34035 1 126 . 1 1 17 17 DG H2' H 1 2.667 0.000 9 1 . . . . A 17 DG H2' . 34035 1 127 . 1 1 17 17 DG H2'' H 1 2.524 0.003 7 1 . . . . A 17 DG H2'' . 34035 1 128 . 1 1 17 17 DG H3' H 1 5.073 0.002 4 1 . . . . A 17 DG H3' . 34035 1 129 . 1 1 17 17 DG H4' H 1 4.453 0.000 1 1 . . . . A 17 DG H4' . 34035 1 130 . 1 1 17 17 DG H8 H 1 8.148 0.002 13 1 . . . . A 17 DG H8 . 34035 1 131 . 1 1 18 18 DT H1' H 1 6.404 0.002 4 1 . . . . A 18 DT H1' . 34035 1 132 . 1 1 18 18 DT H2' H 1 2.500 0.000 9 1 . . . . A 18 DT H2' . 34035 1 133 . 1 1 18 18 DT H2'' H 1 2.652 0.002 7 1 . . . . A 18 DT H2'' . 34035 1 134 . 1 1 18 18 DT H3 H 1 13.856 0.002 10 1 . . . . A 18 DT H3 . 34035 1 135 . 1 1 18 18 DT H3' H 1 4.997 0.006 4 1 . . . . A 18 DT H3' . 34035 1 136 . 1 1 18 18 DT H4' H 1 4.428 0.000 1 1 . . . . A 18 DT H4' . 34035 1 137 . 1 1 18 18 DT H5' H 1 4.292 0.000 1 2 . . . . A 18 DT H5' . 34035 1 138 . 1 1 18 18 DT H6 H 1 7.741 0.001 15 1 . . . . A 18 DT H6 . 34035 1 139 . 1 1 18 18 DT H71 H 1 1.754 0.002 5 1 . . . . A 18 DT H71 . 34035 1 140 . 1 1 18 18 DT H72 H 1 1.754 0.002 5 1 . . . . A 18 DT H72 . 34035 1 141 . 1 1 18 18 DT H73 H 1 1.754 0.002 5 1 . . . . A 18 DT H73 . 34035 1 142 . 1 1 19 19 DT H1' H 1 5.799 0.000 2 1 . . . . A 19 DT H1' . 34035 1 143 . 1 1 19 19 DT H2' H 1 1.892 0.001 4 1 . . . . A 19 DT H2' . 34035 1 144 . 1 1 19 19 DT H2'' H 1 2.614 0.002 4 1 . . . . A 19 DT H2'' . 34035 1 145 . 1 1 19 19 DT H3 H 1 12.821 0.001 8 1 . . . . A 19 DT H3 . 34035 1 146 . 1 1 19 19 DT H3' H 1 4.662 0.002 3 1 . . . . A 19 DT H3' . 34035 1 147 . 1 1 19 19 DT H4' H 1 3.859 0.000 1 1 . . . . A 19 DT H4' . 34035 1 148 . 1 1 19 19 DT H6 H 1 7.474 0.001 12 1 . . . . A 19 DT H6 . 34035 1 149 . 1 1 19 19 DT H71 H 1 1.686 0.001 5 1 . . . . A 19 DT H71 . 34035 1 150 . 1 1 19 19 DT H72 H 1 1.686 0.001 5 1 . . . . A 19 DT H72 . 34035 1 151 . 1 1 19 19 DT H73 H 1 1.686 0.001 5 1 . . . . A 19 DT H73 . 34035 1 152 . 1 1 20 20 DA H1' H 1 5.618 0.002 5 1 . . . . A 20 DA H1' . 34035 1 153 . 1 1 20 20 DA H2 H 1 7.838 0.000 1 1 . . . . A 20 DA H2 . 34035 1 154 . 1 1 20 20 DA H2' H 1 2.053 0.000 6 1 . . . . A 20 DA H2' . 34035 1 155 . 1 1 20 20 DA H2'' H 1 2.767 0.002 5 1 . . . . A 20 DA H2'' . 34035 1 156 . 1 1 20 20 DA H3' H 1 4.948 0.001 3 1 . . . . A 20 DA H3' . 34035 1 157 . 1 1 20 20 DA H5' H 1 3.954 0.000 1 2 . . . . A 20 DA H5' . 34035 1 158 . 1 1 20 20 DA H8 H 1 7.819 0.001 6 1 . . . . A 20 DA H8 . 34035 1 159 . 1 1 20 20 DA H61 H 1 8.479 0.001 8 1 . . . . A 20 DA H61 . 34035 1 160 . 1 1 20 20 DA H62 H 1 10.702 0.002 5 1 . . . . A 20 DA H62 . 34035 1 161 . 1 1 21 21 DG H1 H 1 11.582 0.001 2 1 . . . . A 21 DG H1 . 34035 1 162 . 1 1 21 21 DG H1' H 1 6.126 0.002 4 1 . . . . A 21 DG H1' . 34035 1 163 . 1 1 21 21 DG H2' H 1 3.710 0.002 6 1 . . . . A 21 DG H2' . 34035 1 164 . 1 1 21 21 DG H2'' H 1 3.002 0.002 6 1 . . . . A 21 DG H2'' . 34035 1 165 . 1 1 21 21 DG H3' H 1 4.982 0.001 4 1 . . . . A 21 DG H3' . 34035 1 166 . 1 1 21 21 DG H8 H 1 7.492 0.005 7 1 . . . . A 21 DG H8 . 34035 1 167 . 1 1 22 22 DG H1 H 1 12.070 0.004 7 1 . . . . A 22 DG H1 . 34035 1 168 . 1 1 22 22 DG H1' H 1 6.186 0.000 3 1 . . . . A 22 DG H1' . 34035 1 169 . 1 1 22 22 DG H2' H 1 2.765 0.000 4 1 . . . . A 22 DG H2' . 34035 1 170 . 1 1 22 22 DG H2'' H 1 2.674 0.002 4 1 . . . . A 22 DG H2'' . 34035 1 171 . 1 1 22 22 DG H3' H 1 4.844 0.003 3 1 . . . . A 22 DG H3' . 34035 1 172 . 1 1 22 22 DG H8 H 1 7.915 0.001 11 1 . . . . A 22 DG H8 . 34035 1 stop_ save_