data_34438 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34438 _Entry.Title ; Guanine-rich oligonucleotide with 5'- and 3'-GC ends form G-quadruplex with A(GGGG)A hexad, GCGC- and G-quartets and two symmetric GG and AA base pair ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-30 _Entry.Accession_date 2019-09-30 _Entry.Last_release_date 2020-07-14 _Entry.Original_release_date 2020-07-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 . _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.ORCID _Entry_author.Entry_ID 1 D. Pavc D. . . . 34438 2 B. Wang B. . . . 34438 3 L. Spindler L. . . . 34438 4 I. Drevensek-Olenik I. . . . 34438 5 J. Plavec J. . . . 34438 6 P. Sket P. . . . 34438 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID "5'- and 3'-GC ends" . 34438 'A(GGGG)A hexad' . 34438 DNA . 34438 G-quadruplex . 34438 GCGC-quartet . 34438 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34438 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 132 34438 '31P chemical shifts' 13 34438 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-06-17 2019-09-30 update BMRB 'update entry citation' 34438 1 . . 2020-07-27 2019-09-30 original author 'original release' 34438 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6SYK 'BMRB Entry Tracking System' 34438 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34438 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31996902 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; GC ends control topology of DNA G-quadruplexes and their cation-dependent assembly ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 48 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 2749 _Citation.Page_last 2761 _Citation.Year 2020 _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 D. Pavc D. . . . 34438 1 2 B. Wang B. . . . 34438 1 3 L. Spindler L. . . . 34438 1 4 I. Drevensek-Olenik I. . . . 34438 1 5 J. Plavec J. . . . 34438 1 6 P. Sket P. . . . 34438 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34438 _Assembly.ID 1 _Assembly.Name GCnCG _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 . _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 unit_1 1 $entity_1 A A yes . . . . . . 34438 1 2 unit_2 1 $entity_1 B B yes . . . . . . 34438 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34438 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCGGAGGGGAGGCG ; _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 14 _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 4451.877 _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 . 34438 1 2 . DC . 34438 1 3 . DG . 34438 1 4 . DG . 34438 1 5 . DA . 34438 1 6 . DG . 34438 1 7 . DG . 34438 1 8 . DG . 34438 1 9 . DG . 34438 1 10 . DA . 34438 1 11 . DG . 34438 1 12 . DG . 34438 1 13 . DC . 34438 1 14 . DG . 34438 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 34438 1 . DC 2 2 34438 1 . DG 3 3 34438 1 . DG 4 4 34438 1 . DA 5 5 34438 1 . DG 6 6 34438 1 . DG 7 7 34438 1 . DG 8 8 34438 1 . DG 9 9 34438 1 . DA 10 10 34438 1 . DG 11 11 34438 1 . DG 12 12 34438 1 . DC 13 13 34438 1 . DG 14 14 34438 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 34438 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 34438 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 34438 _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' . . . . . . . . . . . . . . . . 34438 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34438 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM 8% 13C, 8% 15N GCnCG, 175 mM sodium chloride, 10 mM sodium phosphate buffer, 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 GCnCG '[8% 13C; 8% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 34438 1 2 'sodium chloride' 'natural abundance' . . . . . . 175 . . mM . . . . 34438 1 3 'sodium phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 34438 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34438 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM GCnCG, 175 mM sodium chloride, 10 mM sodium phosphate buffer, 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 GCnCG 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 34438 2 2 'sodium chloride' 'natural abundance' . . . . . . 175 . . mM . . . . 34438 2 3 'sodium phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 34438 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34438 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM GCnCG, 175 mM sodium chloride, 10 mM sodium phosphate buffer, 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 GCnCG 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 34438 3 2 'sodium chloride' 'natural abundance' . . . . . . 175 . . mM . . . . 34438 3 3 'sodium phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 34438 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 34438 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 175 . mM 34438 1 pH 6.8 . pH 34438 1 pressure 1 . atm 34438 1 temperature 298 . K 34438 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34438 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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' 175 . mM 34438 2 pH 6.8 . pH 34438 2 pressure 1 . atm 34438 2 temperature 298 . K 34438 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 34438 _Sample_condition_list.ID 3 _Sample_condition_list.Name . _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' 175 . mM 34438 3 pH 6.8 . pH 34438 3 pressure 1 . atm 34438 3 temperature 298 . K 34438 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34438 _Software.ID 1 _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 . . 34438 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34438 1 collection . 34438 1 processing . 34438 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34438 _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 . . 34438 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34438 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34438 _Software.ID 3 _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' . . 34438 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34438 3 'structure calculation' . 34438 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 34438 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model 'Agilent Technologies VNMRS 800 MHz NMR spectrometer' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34438 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model 'Agilent Technologies DD2 600 MHz NMR spectrometer' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 34438 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 'Agilent Technologies VNMRS 800 MHz NMR spectrometer' . 800 . . . 34438 1 2 NMR_spectrometer_2 Agilent 'Agilent Technologies DD2 600 MHz NMR spectrometer' . 600 . . . 34438 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 34438 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34438 1 2 '2D NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34438 1 3 '2D NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34438 1 4 '2D NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34438 1 5 '2D TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34438 1 6 '2D DQF-COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34438 1 7 '2D 1H-31P COSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34438 1 8 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34438 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 34438 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 34438 1 P 31 'phosphoric acid (85%)' phosphorus . . . . ppm 0.000 external direct 1.0 . . . . . 34438 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 34438 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 '2D NOESY' . . . 34438 1 2 '2D NOESY' . . . 34438 1 3 '2D NOESY' . . . 34438 1 4 '2D NOESY' . . . 34438 1 5 '2D TOCSY' . . . 34438 1 6 '2D DQF-COSY' . . . 34438 1 7 '2D 1H-31P COSY' . . . 34438 1 8 '2D 1H-13C HSQC aromatic' . . . 34438 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 DG H1 H 1 10.999 0.081 33 1 . . . . A 1 DG H1 . 34438 1 2 . 1 . 1 1 1 DG H1' H 1 4.324 0.059 25 1 . . . . A 1 DG H1' . 34438 1 3 . 1 . 1 1 1 DG H2' H 1 2.145 0.061 17 1 . . . . A 1 DG H2' . 34438 1 4 . 1 . 1 1 1 DG H2'' H 1 2.467 0.059 18 1 . . . . A 1 DG H2'' . 34438 1 5 . 1 . 1 1 1 DG H3' H 1 4.763 0.074 9 1 . . . . A 1 DG H3' . 34438 1 6 . 1 . 1 1 1 DG H4' H 1 3.528 0.046 14 1 . . . . A 1 DG H4' . 34438 1 7 . 1 . 1 1 1 DG H5' H 1 4.157 0.003 5 1 . . . . A 1 DG H5' . 34438 1 8 . 1 . 1 1 1 DG H5'' H 1 4.083 0.001 6 1 . . . . A 1 DG H5'' . 34438 1 9 . 1 . 1 1 1 DG H8 H 1 6.257 0.030 26 1 . . . . A 1 DG H8 . 34438 1 10 . 1 . 1 1 1 DG H21 H 1 8.925 0.080 2 1 . . . . A 1 DG H21 . 34438 1 11 . 1 . 1 1 1 DG H22 H 1 5.978 0.079 2 1 . . . . A 1 DG H22 . 34438 1 12 . 1 . 1 2 2 DC H1' H 1 5.951 0.049 28 1 . . . . A 2 DC H1' . 34438 1 13 . 1 . 1 2 2 DC H2' H 1 1.111 0.054 16 1 . . . . A 2 DC H2' . 34438 1 14 . 1 . 1 2 2 DC H2'' H 1 2.014 0.060 17 1 . . . . A 2 DC H2'' . 34438 1 15 . 1 . 1 2 2 DC H3' H 1 4.741 0.061 16 1 . . . . A 2 DC H3' . 34438 1 16 . 1 . 1 2 2 DC H4' H 1 4.073 0.035 19 1 . . . . A 2 DC H4' . 34438 1 17 . 1 . 1 2 2 DC H5 H 1 5.016 0.048 19 1 . . . . A 2 DC H5 . 34438 1 18 . 1 . 1 2 2 DC H5' H 1 3.516 0.004 11 2 . . . . A 2 DC H5' . 34438 1 19 . 1 . 1 2 2 DC H5'' H 1 3.516 0.004 11 2 . . . . A 2 DC H5'' . 34438 1 20 . 1 . 1 2 2 DC H6 H 1 6.745 0.028 30 1 . . . . A 2 DC H6 . 34438 1 21 . 1 . 1 2 2 DC H41 H 1 8.725 0.079 21 1 . . . . A 2 DC H41 . 34438 1 22 . 1 . 1 2 2 DC H42 H 1 8.901 0.079 11 1 . . . . A 2 DC H42 . 34438 1 23 . 1 . 1 2 2 DC P P 31 -0.990 0.002 3 1 . . . . A 2 DC P . 34438 1 24 . 1 . 1 3 3 DG H1' H 1 5.124 0.048 20 1 . . . . A 3 DG H1' . 34438 1 25 . 1 . 1 3 3 DG H2' H 1 2.601 0.042 13 1 . . . . A 3 DG H2' . 34438 1 26 . 1 . 1 3 3 DG H2'' H 1 2.037 0.011 7 1 . . . . A 3 DG H2'' . 34438 1 27 . 1 . 1 3 3 DG H3' H 1 4.772 0.048 10 1 . . . . A 3 DG H3' . 34438 1 28 . 1 . 1 3 3 DG H8 H 1 7.916 0.068 31 1 . . . . A 3 DG H8 . 34438 1 29 . 1 . 1 3 3 DG P P 31 -1.320 0.000 1 1 . . . . A 3 DG P . 34438 1 30 . 1 . 1 4 4 DG H1 H 1 10.991 0.076 6 1 . . . . A 4 DG H1 . 34438 1 31 . 1 . 1 4 4 DG H1' H 1 5.579 0.056 21 1 . . . . A 4 DG H1' . 34438 1 32 . 1 . 1 4 4 DG H2' H 1 2.334 0.042 13 1 . . . . A 4 DG H2' . 34438 1 33 . 1 . 1 4 4 DG H2'' H 1 2.031 0.058 13 1 . . . . A 4 DG H2'' . 34438 1 34 . 1 . 1 4 4 DG H3' H 1 4.436 0.054 16 1 . . . . A 4 DG H3' . 34438 1 35 . 1 . 1 4 4 DG H4' H 1 3.081 0.004 9 1 . . . . A 4 DG H4' . 34438 1 36 . 1 . 1 4 4 DG H5' H 1 2.751 0.000 2 1 . . . . A 4 DG H5' . 34438 1 37 . 1 . 1 4 4 DG H5'' H 1 1.978 0.005 11 1 . . . . A 4 DG H5'' . 34438 1 38 . 1 . 1 4 4 DG H8 H 1 7.693 0.069 31 1 . . . . A 4 DG H8 . 34438 1 39 . 1 . 1 4 4 DG P P 31 -0.604 0.000 1 1 . . . . A 4 DG P . 34438 1 40 . 1 . 1 5 5 DA H1' H 1 6.380 0.049 27 1 . . . . A 5 DA H1' . 34438 1 41 . 1 . 1 5 5 DA H2 H 1 7.899 0.075 6 1 . . . . A 5 DA H2 . 34438 1 42 . 1 . 1 5 5 DA H2' H 1 3.011 0.036 18 1 . . . . A 5 DA H2' . 34438 1 43 . 1 . 1 5 5 DA H2'' H 1 2.925 0.040 20 1 . . . . A 5 DA H2'' . 34438 1 44 . 1 . 1 5 5 DA H3' H 1 5.176 0.049 19 1 . . . . A 5 DA H3' . 34438 1 45 . 1 . 1 5 5 DA H4' H 1 4.343 0.048 9 1 . . . . A 5 DA H4' . 34438 1 46 . 1 . 1 5 5 DA H5' H 1 4.154 0.050 10 1 . . . . A 5 DA H5' . 34438 1 47 . 1 . 1 5 5 DA H5'' H 1 3.847 0.005 10 1 . . . . A 5 DA H5'' . 34438 1 48 . 1 . 1 5 5 DA H8 H 1 8.419 0.059 12 1 . . . . A 5 DA H8 . 34438 1 49 . 1 . 1 5 5 DA P P 31 -1.025 0.000 2 1 . . . . A 5 DA P . 34438 1 50 . 1 . 1 6 6 DG H1 H 1 13.181 0.078 16 1 . . . . A 6 DG H1 . 34438 1 51 . 1 . 1 6 6 DG H1' H 1 5.236 0.005 14 1 . . . . A 6 DG H1' . 34438 1 52 . 1 . 1 6 6 DG H2' H 1 2.497 0.010 13 1 . . . . A 6 DG H2' . 34438 1 53 . 1 . 1 6 6 DG H2'' H 1 2.523 0.001 6 1 . . . . A 6 DG H2'' . 34438 1 54 . 1 . 1 6 6 DG H3' H 1 4.837 0.004 12 1 . . . . A 6 DG H3' . 34438 1 55 . 1 . 1 6 6 DG H4' H 1 4.355 0.039 16 1 . . . . A 6 DG H4' . 34438 1 56 . 1 . 1 6 6 DG H5' H 1 4.161 0.005 15 2 . . . . A 6 DG H5' . 34438 1 57 . 1 . 1 6 6 DG H5'' H 1 4.161 0.005 15 2 . . . . A 6 DG H5'' . 34438 1 58 . 1 . 1 6 6 DG H8 H 1 7.959 0.075 44 1 . . . . A 6 DG H8 . 34438 1 59 . 1 . 1 6 6 DG H22 H 1 6.729 0.000 1 1 . . . . A 6 DG H22 . 34438 1 60 . 1 . 1 6 6 DG P P 31 -0.785 0.000 2 1 . . . . A 6 DG P . 34438 1 61 . 1 . 1 7 7 DG H1 H 1 11.583 0.074 25 1 . . . . A 7 DG H1 . 34438 1 62 . 1 . 1 7 7 DG H1' H 1 6.024 0.050 27 1 . . . . A 7 DG H1' . 34438 1 63 . 1 . 1 7 7 DG H2' H 1 2.560 0.060 18 1 . . . . A 7 DG H2' . 34438 1 64 . 1 . 1 7 7 DG H2'' H 1 2.843 0.060 17 1 . . . . A 7 DG H2'' . 34438 1 65 . 1 . 1 7 7 DG H3' H 1 5.053 0.053 31 1 . . . . A 7 DG H3' . 34438 1 66 . 1 . 1 7 7 DG H4' H 1 4.460 0.053 24 1 . . . . A 7 DG H4' . 34438 1 67 . 1 . 1 7 7 DG H5' H 1 4.214 0.043 13 1 . . . . A 7 DG H5' . 34438 1 68 . 1 . 1 7 7 DG H5'' H 1 4.172 0.043 13 1 . . . . A 7 DG H5'' . 34438 1 69 . 1 . 1 7 7 DG H8 H 1 7.809 0.071 52 1 . . . . A 7 DG H8 . 34438 1 70 . 1 . 1 7 7 DG H21 H 1 10.156 0.000 1 1 . . . . A 7 DG H21 . 34438 1 71 . 1 . 1 7 7 DG H22 H 1 6.270 0.000 1 1 . . . . A 7 DG H22 . 34438 1 72 . 1 . 1 7 7 DG P P 31 -0.407 0.000 4 1 . . . . A 7 DG P . 34438 1 73 . 1 . 1 8 8 DG H1 H 1 11.234 0.098 33 1 . . . . A 8 DG H1 . 34438 1 74 . 1 . 1 8 8 DG H1' H 1 6.218 0.048 29 1 . . . . A 8 DG H1' . 34438 1 75 . 1 . 1 8 8 DG H2' H 1 2.734 0.039 15 1 . . . . A 8 DG H2' . 34438 1 76 . 1 . 1 8 8 DG H2'' H 1 2.924 0.054 15 1 . . . . A 8 DG H2'' . 34438 1 77 . 1 . 1 8 8 DG H3' H 1 5.071 0.042 26 1 . . . . A 8 DG H3' . 34438 1 78 . 1 . 1 8 8 DG H4' H 1 4.634 0.058 13 1 . . . . A 8 DG H4' . 34438 1 79 . 1 . 1 8 8 DG H5' H 1 4.350 0.039 15 1 . . . . A 8 DG H5' . 34438 1 80 . 1 . 1 8 8 DG H5'' H 1 4.326 0.051 9 1 . . . . A 8 DG H5'' . 34438 1 81 . 1 . 1 8 8 DG H8 H 1 7.736 0.068 49 1 . . . . A 8 DG H8 . 34438 1 82 . 1 . 1 8 8 DG H21 H 1 9.300 0.079 2 1 . . . . A 8 DG H21 . 34438 1 83 . 1 . 1 8 8 DG H22 H 1 8.357 0.080 2 1 . . . . A 8 DG H22 . 34438 1 84 . 1 . 1 8 8 DG P P 31 -1.124 0.003 4 1 . . . . A 8 DG P . 34438 1 85 . 1 . 1 9 9 DG H1 H 1 11.049 0.080 21 1 . . . . A 9 DG H1 . 34438 1 86 . 1 . 1 9 9 DG H1' H 1 6.159 0.063 25 1 . . . . A 9 DG H1' . 34438 1 87 . 1 . 1 9 9 DG H2' H 1 2.297 0.067 13 1 . . . . A 9 DG H2' . 34438 1 88 . 1 . 1 9 9 DG H2'' H 1 2.379 0.067 13 2 . . . . A 9 DG H2'' . 34438 1 89 . 1 . 1 9 9 DG H3' H 1 4.734 0.068 13 1 . . . . A 9 DG H3' . 34438 1 90 . 1 . 1 9 9 DG H4' H 1 3.097 0.067 18 1 . . . . A 9 DG H4' . 34438 1 91 . 1 . 1 9 9 DG H5' H 1 3.860 0.051 18 1 . . . . A 9 DG H5' . 34438 1 92 . 1 . 1 9 9 DG H5'' H 1 3.821 0.050 18 1 . . . . A 9 DG H5'' . 34438 1 93 . 1 . 1 9 9 DG H8 H 1 7.549 0.069 40 1 . . . . A 9 DG H8 . 34438 1 94 . 1 . 1 9 9 DG P P 31 -1.083 0.001 4 1 . . . . A 9 DG P . 34438 1 95 . 1 . 1 10 10 DA H1' H 1 6.624 0.056 43 1 . . . . A 10 DA H1' . 34438 1 96 . 1 . 1 10 10 DA H2 H 1 8.439 0.043 24 1 . . . . A 10 DA H2 . 34438 1 97 . 1 . 1 10 10 DA H2' H 1 3.135 0.065 27 1 . . . . A 10 DA H2' . 34438 1 98 . 1 . 1 10 10 DA H2'' H 1 3.254 0.064 29 1 . . . . A 10 DA H2'' . 34438 1 99 . 1 . 1 10 10 DA H3' H 1 5.483 0.072 40 1 . . . . A 10 DA H3' . 34438 1 100 . 1 . 1 10 10 DA H4' H 1 4.386 0.074 29 1 . . . . A 10 DA H4' . 34438 1 101 . 1 . 1 10 10 DA H5' H 1 4.133 0.069 21 1 . . . . A 10 DA H5' . 34438 1 102 . 1 . 1 10 10 DA H5'' H 1 3.970 0.067 22 1 . . . . A 10 DA H5'' . 34438 1 103 . 1 . 1 10 10 DA H8 H 1 8.933 0.050 35 1 . . . . A 10 DA H8 . 34438 1 104 . 1 . 1 10 10 DA P P 31 0.487 0.000 3 1 . . . . A 10 DA P . 34438 1 105 . 1 . 1 11 11 DG H1 H 1 11.351 0.080 23 1 . . . . A 11 DG H1 . 34438 1 106 . 1 . 1 11 11 DG H1' H 1 6.219 0.056 21 1 . . . . A 11 DG H1' . 34438 1 107 . 1 . 1 11 11 DG H2' H 1 2.379 0.065 19 2 . . . . A 11 DG H2' . 34438 1 108 . 1 . 1 11 11 DG H2'' H 1 2.718 0.064 19 1 . . . . A 11 DG H2'' . 34438 1 109 . 1 . 1 11 11 DG H3' H 1 5.047 0.057 26 1 . . . . A 11 DG H3' . 34438 1 110 . 1 . 1 11 11 DG H4' H 1 4.458 0.050 24 1 . . . . A 11 DG H4' . 34438 1 111 . 1 . 1 11 11 DG H5' H 1 4.273 0.051 15 1 . . . . A 11 DG H5' . 34438 1 112 . 1 . 1 11 11 DG H5'' H 1 3.884 0.053 8 1 . . . . A 11 DG H5'' . 34438 1 113 . 1 . 1 11 11 DG H8 H 1 7.595 0.068 50 1 . . . . A 11 DG H8 . 34438 1 114 . 1 . 1 11 11 DG H21 H 1 9.011 0.079 8 1 . . . . A 11 DG H21 . 34438 1 115 . 1 . 1 11 11 DG H22 H 1 5.537 0.064 5 1 . . . . A 11 DG H22 . 34438 1 116 . 1 . 1 11 11 DG P P 31 0.279 0.000 2 1 . . . . A 11 DG P . 34438 1 117 . 1 . 1 12 12 DG H1 H 1 11.381 0.078 20 1 . . . . A 12 DG H1 . 34438 1 118 . 1 . 1 12 12 DG H1' H 1 6.223 0.046 32 1 . . . . A 12 DG H1' . 34438 1 119 . 1 . 1 12 12 DG H2' H 1 2.654 0.050 17 1 . . . . A 12 DG H2' . 34438 1 120 . 1 . 1 12 12 DG H2'' H 1 2.772 0.052 16 1 . . . . A 12 DG H2'' . 34438 1 121 . 1 . 1 12 12 DG H3' H 1 5.027 0.054 29 1 . . . . A 12 DG H3' . 34438 1 122 . 1 . 1 12 12 DG H4' H 1 4.530 0.050 27 1 . . . . A 12 DG H4' . 34438 1 123 . 1 . 1 12 12 DG H5' H 1 4.312 0.039 17 1 . . . . A 12 DG H5' . 34438 1 124 . 1 . 1 12 12 DG H5'' H 1 4.231 0.038 16 1 . . . . A 12 DG H5'' . 34438 1 125 . 1 . 1 12 12 DG H8 H 1 8.001 0.055 43 1 . . . . A 12 DG H8 . 34438 1 126 . 1 . 1 12 12 DG P P 31 -0.521 0.001 3 1 . . . . A 12 DG P . 34438 1 127 . 1 . 1 13 13 DC H1' H 1 5.998 0.051 26 1 . . . . A 13 DC H1' . 34438 1 128 . 1 . 1 13 13 DC H2' H 1 1.921 0.064 20 1 . . . . A 13 DC H2' . 34438 1 129 . 1 . 1 13 13 DC H2'' H 1 2.328 0.065 19 1 . . . . A 13 DC H2'' . 34438 1 130 . 1 . 1 13 13 DC H3' H 1 4.682 0.070 25 1 . . . . A 13 DC H3' . 34438 1 131 . 1 . 1 13 13 DC H4' H 1 4.215 0.061 22 1 . . . . A 13 DC H4' . 34438 1 132 . 1 . 1 13 13 DC H5 H 1 5.623 0.053 9 1 . . . . A 13 DC H5 . 34438 1 133 . 1 . 1 13 13 DC H5' H 1 4.178 0.050 17 1 . . . . A 13 DC H5' . 34438 1 134 . 1 . 1 13 13 DC H5'' H 1 4.068 0.056 20 1 . . . . A 13 DC H5'' . 34438 1 135 . 1 . 1 13 13 DC H6 H 1 7.439 0.066 38 1 . . . . A 13 DC H6 . 34438 1 136 . 1 . 1 13 13 DC P P 31 -0.522 0.001 4 1 . . . . A 13 DC P . 34438 1 137 . 1 . 1 14 14 DG H1' H 1 5.811 0.048 19 1 . . . . A 14 DG H1' . 34438 1 138 . 1 . 1 14 14 DG H2' H 1 2.263 0.055 15 2 . . . . A 14 DG H2' . 34438 1 139 . 1 . 1 14 14 DG H2'' H 1 2.263 0.055 15 2 . . . . A 14 DG H2'' . 34438 1 140 . 1 . 1 14 14 DG H3' H 1 4.437 0.065 19 1 . . . . A 14 DG H3' . 34438 1 141 . 1 . 1 14 14 DG H4' H 1 3.933 0.063 16 1 . . . . A 14 DG H4' . 34438 1 142 . 1 . 1 14 14 DG H5' H 1 3.907 0.039 15 2 . . . . A 14 DG H5' . 34438 1 143 . 1 . 1 14 14 DG H5'' H 1 3.907 0.039 15 2 . . . . A 14 DG H5'' . 34438 1 144 . 1 . 1 14 14 DG H8 H 1 7.361 0.068 32 1 . . . . A 14 DG H8 . 34438 1 145 . 1 . 1 14 14 DG P P 31 -0.696 0.002 3 1 . . . . A 14 DG P . 34438 1 stop_ save_