data_34769 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34769 _Entry.Title ; Hairpin of adopted by oligonucleotide A36 found in the promoter of AUTS2 gene. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-11-10 _Entry.Accession_date 2022-11-10 _Entry.Last_release_date 2022-11-22 _Entry.Original_release_date 2022-11-22 _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 A. Novotny A. . . . 34769 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AUTS2 . 34769 'CGAG block' . 34769 DNA . 34769 hairpin . 34769 'sheared GA' . 34769 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34769 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 233 34769 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 . . 2023-06-02 2022-11-10 update BMRB 'update entry citation' 34769 1 . . 2023-02-14 2022-11-10 original author 'original release' 34769 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8BM6 'BMRB Entry Tracking System' 34769 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34769 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36864756 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural polymorphism driven by a register shift in a CGAG-rich region found in the promoter of the neurodevelopmental regulator AUTS2 gene ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 51 _Citation.Journal_issue 6 _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 2602 _Citation.Page_last 2613 _Citation.Year 2023 _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 A. Novotny A. . . . 34769 1 2 J. Plavec J. . . . 34769 1 3 V. Kocman V. . . . 34769 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34769 _Assembly.ID 1 _Assembly.Name A36 _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 . . . . . . 34769 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34769 _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 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGAGCGAGCGAGCGAAAGCA CGAACGAGCGAGCGAG ; _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 36 _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 11254.246 _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 . DC . 34769 1 2 . DG . 34769 1 3 . DA . 34769 1 4 . DG . 34769 1 5 . DC . 34769 1 6 . DG . 34769 1 7 . DA . 34769 1 8 . DG . 34769 1 9 . DC . 34769 1 10 . DG . 34769 1 11 . DA . 34769 1 12 . DG . 34769 1 13 . DC . 34769 1 14 . DG . 34769 1 15 . DA . 34769 1 16 . DA . 34769 1 17 . DA . 34769 1 18 . DG . 34769 1 19 . DC . 34769 1 20 . DA . 34769 1 21 . DC . 34769 1 22 . DG . 34769 1 23 . DA . 34769 1 24 . DA . 34769 1 25 . DC . 34769 1 26 . DG . 34769 1 27 . DA . 34769 1 28 . DG . 34769 1 29 . DC . 34769 1 30 . DG . 34769 1 31 . DA . 34769 1 32 . DG . 34769 1 33 . DC . 34769 1 34 . DG . 34769 1 35 . DA . 34769 1 36 . DG . 34769 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 34769 1 . DG 2 2 34769 1 . DA 3 3 34769 1 . DG 4 4 34769 1 . DC 5 5 34769 1 . DG 6 6 34769 1 . DA 7 7 34769 1 . DG 8 8 34769 1 . DC 9 9 34769 1 . DG 10 10 34769 1 . DA 11 11 34769 1 . DG 12 12 34769 1 . DC 13 13 34769 1 . DG 14 14 34769 1 . DA 15 15 34769 1 . DA 16 16 34769 1 . DA 17 17 34769 1 . DG 18 18 34769 1 . DC 19 19 34769 1 . DA 20 20 34769 1 . DC 21 21 34769 1 . DG 22 22 34769 1 . DA 23 23 34769 1 . DA 24 24 34769 1 . DC 25 25 34769 1 . DG 26 26 34769 1 . DA 27 27 34769 1 . DG 28 28 34769 1 . DC 29 29 34769 1 . DG 30 30 34769 1 . DA 31 31 34769 1 . DG 32 32 34769 1 . DC 33 33 34769 1 . DG 34 34 34769 1 . DA 35 35 34769 1 . DG 36 36 34769 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 34769 _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 . . . . . . . . . . . . . 34769 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 34769 _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' . . . . . . . . . . . . . . . 'This sequence occurs naturally in humans.' 34769 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34769 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.2 mM DNA, 20 mM potassium phosphate, 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 'natural abundance' . . 1 $entity_1 . . 1.2 . . mM 0.1 . . . 34769 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 34769 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34769 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM 10 residues, 10% 13C/15N DNA, 20 mM potassium phosphate, 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 '[10 residues, 10% 13C/15N]' . . 1 $entity_1 . . 0.5 . . mM 0.05 . . . 34769 2 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 34769 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34769 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM Residue-specific, 10% 13C/15N DNA, 20 mM potassium phosphate, 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 '[Residue-specific, 10% 13C/15N]' . . 1 $entity_1 . . 0.6 . . mM 0.06 . . . 34769 3 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 34769 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 34769 _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' 20 2 mM 34769 1 pH 7.2 0.1 pH 34769 1 pressure 1 . atm 34769 1 temperature 298 . K 34769 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 34769 _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' 20 2 mM 34769 2 pH 7.2 0.1 pH 34769 2 pressure 1 . atm 34769 2 temperature 273 . K 34769 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34769 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34769 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34769 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34769 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'National Magnetic Resonance Facility at Madison' . . 34769 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34769 2 'data analysis' . 34769 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34769 _Software.ID 3 _Software.Type . _Software.Name Amber _Software.Version 2020 _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' . . 34769 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34769 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 34769 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'HCN cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 34769 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'HCNP cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 34769 _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 Bruker 'AVANCE NEO' . 800 . . . 34769 1 2 NMR_spectrometer_2 Bruker 'AVANCE NEO' . 600 . . . 34769 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 34769 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34769 1 2 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34769 1 3 '2D 1H-31P CT-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34769 1 4 '2D NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34769 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34769 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34769 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 34769 _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 water protons . . . . ppm 4.76 na direct 1 . . . . . 34769 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 34769 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '2D NOESY' . . . 34769 1 2 '2D DQF-COSY' . . . 34769 1 3 '2D 1H-31P CT-COSY' . . . 34769 1 4 '2D NOESY' . . . 34769 1 5 '2D 1H-13C HSQC' . . . 34769 1 6 '2D 1H-13C HSQC' . . . 34769 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 DC H1' H 1 6.109 0.001 7 1 . . . . A 1 DC H1' . 34769 1 2 . 1 . 1 1 1 DC H2' H 1 1.146 0.001 4 1 . . . . A 1 DC H2' . 34769 1 3 . 1 . 1 1 1 DC H2'' H 1 2.189 0.001 4 1 . . . . A 1 DC H2'' . 34769 1 4 . 1 . 1 1 1 DC H3' H 1 4.617 0 3 1 . . . . A 1 DC H3' . 34769 1 5 . 1 . 1 1 1 DC H4' H 1 4.066 0 1 1 . . . . A 1 DC H4' . 34769 1 6 . 1 . 1 1 1 DC H5 H 1 5.664 0 3 1 . . . . A 1 DC H5 . 34769 1 7 . 1 . 1 1 1 DC H6 H 1 7.267 0.001 7 1 . . . . A 1 DC H6 . 34769 1 8 . 1 . 1 2 2 DG H1' H 1 6.099 0.001 6 1 . . . . A 2 DG H1' . 34769 1 9 . 1 . 1 2 2 DG H2' H 1 2.914 0.001 3 1 . . . . A 2 DG H2' . 34769 1 10 . 1 . 1 2 2 DG H2'' H 1 2.738 0 3 1 . . . . A 2 DG H2'' . 34769 1 11 . 1 . 1 2 2 DG H3' H 1 5.056 0 4 1 . . . . A 2 DG H3' . 34769 1 12 . 1 . 1 2 2 DG H4' H 1 4.547 0.001 5 1 . . . . A 2 DG H4' . 34769 1 13 . 1 . 1 2 2 DG H8 H 1 8.177 0 11 1 . . . . A 2 DG H8 . 34769 1 14 . 1 . 1 3 3 DA H1' H 1 5.619 0.001 6 1 . . . . A 3 DA H1' . 34769 1 15 . 1 . 1 3 3 DA H2 H 1 7.877 0.001 8 1 . . . . A 3 DA H2 . 34769 1 16 . 1 . 1 3 3 DA H2' H 1 1.113 0.002 4 1 . . . . A 3 DA H2' . 34769 1 17 . 1 . 1 3 3 DA H2'' H 1 2.36 0.002 3 1 . . . . A 3 DA H2'' . 34769 1 18 . 1 . 1 3 3 DA H3' H 1 4.777 0.001 3 1 . . . . A 3 DA H3' . 34769 1 19 . 1 . 1 3 3 DA H4' H 1 4.324 0.001 3 1 . . . . A 3 DA H4' . 34769 1 20 . 1 . 1 3 3 DA H8 H 1 7.451 0.001 13 1 . . . . A 3 DA H8 . 34769 1 21 . 1 . 1 4 4 DG H1' H 1 5.375 0.001 7 1 . . . . A 4 DG H1' . 34769 1 22 . 1 . 1 4 4 DG H2' H 1 2.471 0.001 3 1 . . . . A 4 DG H2' . 34769 1 23 . 1 . 1 4 4 DG H2'' H 1 2.471 0.001 3 1 . . . . A 4 DG H2'' . 34769 1 24 . 1 . 1 4 4 DG H3' H 1 4.852 0 2 1 . . . . A 4 DG H3' . 34769 1 25 . 1 . 1 4 4 DG H4' H 1 4.287 0 3 1 . . . . A 4 DG H4' . 34769 1 26 . 1 . 1 4 4 DG H8 H 1 7.806 0 12 1 . . . . A 4 DG H8 . 34769 1 27 . 1 . 1 5 5 DC H1' H 1 5.952 0 4 1 . . . . A 5 DC H1' . 34769 1 28 . 1 . 1 5 5 DC H2' H 1 1.318 0.001 4 1 . . . . A 5 DC H2' . 34769 1 29 . 1 . 1 5 5 DC H2'' H 1 2.049 0.001 4 1 . . . . A 5 DC H2'' . 34769 1 30 . 1 . 1 5 5 DC H3' H 1 4.726 0 2 1 . . . . A 5 DC H3' . 34769 1 31 . 1 . 1 5 5 DC H4' H 1 4.161 0 1 1 . . . . A 5 DC H4' . 34769 1 32 . 1 . 1 5 5 DC H5 H 1 4.891 0 2 1 . . . . A 5 DC H5 . 34769 1 33 . 1 . 1 5 5 DC H6 H 1 6.875 0.001 12 1 . . . . A 5 DC H6 . 34769 1 34 . 1 . 1 6 6 DG H1' H 1 5.918 0 4 1 . . . . A 6 DG H1' . 34769 1 35 . 1 . 1 6 6 DG H2' H 1 2.793 0.002 3 1 . . . . A 6 DG H2' . 34769 1 36 . 1 . 1 6 6 DG H2'' H 1 2.607 0.001 3 1 . . . . A 6 DG H2'' . 34769 1 37 . 1 . 1 6 6 DG H3' H 1 4.97 0.001 2 1 . . . . A 6 DG H3' . 34769 1 38 . 1 . 1 6 6 DG H4' H 1 4.46 0.001 3 1 . . . . A 6 DG H4' . 34769 1 39 . 1 . 1 6 6 DG H8 H 1 8.088 0.001 11 1 . . . . A 6 DG H8 . 34769 1 40 . 1 . 1 7 7 DA H1' H 1 5.593 0.001 5 1 . . . . A 7 DA H1' . 34769 1 41 . 1 . 1 7 7 DA H2 H 1 7.835 0 7 1 . . . . A 7 DA H2 . 34769 1 42 . 1 . 1 7 7 DA H2' H 1 0.998 0.001 4 1 . . . . A 7 DA H2' . 34769 1 43 . 1 . 1 7 7 DA H2'' H 1 2.293 0.001 3 1 . . . . A 7 DA H2'' . 34769 1 44 . 1 . 1 7 7 DA H3' H 1 4.725 0 3 1 . . . . A 7 DA H3' . 34769 1 45 . 1 . 1 7 7 DA H4' H 1 4.288 0.001 2 1 . . . . A 7 DA H4' . 34769 1 46 . 1 . 1 7 7 DA H8 H 1 7.273 0.001 13 1 . . . . A 7 DA H8 . 34769 1 47 . 1 . 1 8 8 DG H1' H 1 5.365 0.001 7 1 . . . . A 8 DG H1' . 34769 1 48 . 1 . 1 8 8 DG H2' H 1 2.453 0.001 3 1 . . . . A 8 DG H2' . 34769 1 49 . 1 . 1 8 8 DG H2'' H 1 2.453 0.001 3 1 . . . . A 8 DG H2'' . 34769 1 50 . 1 . 1 8 8 DG H3' H 1 4.838 0 2 1 . . . . A 8 DG H3' . 34769 1 51 . 1 . 1 8 8 DG H4' H 1 4.277 0 2 1 . . . . A 8 DG H4' . 34769 1 52 . 1 . 1 8 8 DG H8 H 1 7.764 0.001 11 1 . . . . A 8 DG H8 . 34769 1 53 . 1 . 1 9 9 DC H1' H 1 5.939 0.001 4 1 . . . . A 9 DC H1' . 34769 1 54 . 1 . 1 9 9 DC H2' H 1 1.312 0.001 4 1 . . . . A 9 DC H2' . 34769 1 55 . 1 . 1 9 9 DC H2'' H 1 2.039 0.001 4 1 . . . . A 9 DC H2'' . 34769 1 56 . 1 . 1 9 9 DC H3' H 1 4.724 0.001 2 1 . . . . A 9 DC H3' . 34769 1 57 . 1 . 1 9 9 DC H4' H 1 4.154 0 1 1 . . . . A 9 DC H4' . 34769 1 58 . 1 . 1 9 9 DC H5 H 1 4.869 0.004 2 1 . . . . A 9 DC H5 . 34769 1 59 . 1 . 1 9 9 DC H6 H 1 6.862 0.001 12 1 . . . . A 9 DC H6 . 34769 1 60 . 1 . 1 10 10 DG H1' H 1 5.915 0 4 1 . . . . A 10 DG H1' . 34769 1 61 . 1 . 1 10 10 DG H2' H 1 2.813 0.001 3 1 . . . . A 10 DG H2' . 34769 1 62 . 1 . 1 10 10 DG H2'' H 1 2.633 0 3 1 . . . . A 10 DG H2'' . 34769 1 63 . 1 . 1 10 10 DG H3' H 1 4.984 0 2 1 . . . . A 10 DG H3' . 34769 1 64 . 1 . 1 10 10 DG H4' H 1 4.461 0.002 3 1 . . . . A 10 DG H4' . 34769 1 65 . 1 . 1 10 10 DG H8 H 1 8.087 0 11 1 . . . . A 10 DG H8 . 34769 1 66 . 1 . 1 11 11 DA H1' H 1 5.551 0.001 7 1 . . . . A 11 DA H1' . 34769 1 67 . 1 . 1 11 11 DA H2 H 1 7.855 0 6 1 . . . . A 11 DA H2 . 34769 1 68 . 1 . 1 11 11 DA H2' H 1 1.004 0.001 4 1 . . . . A 11 DA H2' . 34769 1 69 . 1 . 1 11 11 DA H2'' H 1 2.25 0.002 3 1 . . . . A 11 DA H2'' . 34769 1 70 . 1 . 1 11 11 DA H3' H 1 4.723 0.001 4 1 . . . . A 11 DA H3' . 34769 1 71 . 1 . 1 11 11 DA H4' H 1 4.292 0.001 3 1 . . . . A 11 DA H4' . 34769 1 72 . 1 . 1 11 11 DA H8 H 1 7.291 0.001 13 1 . . . . A 11 DA H8 . 34769 1 73 . 1 . 1 12 12 DG H1' H 1 5.592 0.001 6 1 . . . . A 12 DG H1' . 34769 1 74 . 1 . 1 12 12 DG H2' H 1 2.416 0.003 3 2 . . . . A 12 DG H2' . 34769 1 75 . 1 . 1 12 12 DG H2'' H 1 2.54 0.001 3 2 . . . . A 12 DG H2'' . 34769 1 76 . 1 . 1 12 12 DG H3' H 1 4.843 0 3 1 . . . . A 12 DG H3' . 34769 1 77 . 1 . 1 12 12 DG H4' H 1 4.295 0 2 1 . . . . A 12 DG H4' . 34769 1 78 . 1 . 1 12 12 DG H8 H 1 7.744 0.001 12 1 . . . . A 12 DG H8 . 34769 1 79 . 1 . 1 13 13 DC H1' H 1 5.848 0.002 6 1 . . . . A 13 DC H1' . 34769 1 80 . 1 . 1 13 13 DC H2' H 1 1.365 0 2 1 . . . . A 13 DC H2' . 34769 1 81 . 1 . 1 13 13 DC H2'' H 1 2.215 0 2 1 . . . . A 13 DC H2'' . 34769 1 82 . 1 . 1 13 13 DC H3' H 1 4.725 0 2 1 . . . . A 13 DC H3' . 34769 1 83 . 1 . 1 13 13 DC H4' H 1 4.143 0 1 1 . . . . A 13 DC H4' . 34769 1 84 . 1 . 1 13 13 DC H5 H 1 5.283 0 2 1 . . . . A 13 DC H5 . 34769 1 85 . 1 . 1 13 13 DC H6 H 1 7.049 0.001 10 1 . . . . A 13 DC H6 . 34769 1 86 . 1 . 1 14 14 DG H3' H 1 4.725 0 1 1 . . . . A 14 DG H3' . 34769 1 87 . 1 . 1 14 14 DG H4' H 1 4.156 0 1 1 . . . . A 14 DG H4' . 34769 1 88 . 1 . 1 14 14 DG H8 H 1 8.086 0.001 3 1 . . . . A 14 DG H8 . 34769 1 89 . 1 . 1 15 15 DA H1' H 1 5.503 0.001 7 1 . . . . A 15 DA H1' . 34769 1 90 . 1 . 1 15 15 DA H2 H 1 7.467 0.001 9 1 . . . . A 15 DA H2 . 34769 1 91 . 1 . 1 15 15 DA H2' H 1 1.664 0.001 2 1 . . . . A 15 DA H2' . 34769 1 92 . 1 . 1 15 15 DA H2'' H 1 2.272 0.002 3 1 . . . . A 15 DA H2'' . 34769 1 93 . 1 . 1 15 15 DA H3' H 1 4.701 0 3 1 . . . . A 15 DA H3' . 34769 1 94 . 1 . 1 15 15 DA H4' H 1 4.215 0.001 4 1 . . . . A 15 DA H4' . 34769 1 95 . 1 . 1 15 15 DA H8 H 1 7.316 0 3 1 . . . . A 15 DA H8 . 34769 1 96 . 1 . 1 16 16 DA H1' H 1 5.78 0 8 1 . . . . A 16 DA H1' . 34769 1 97 . 1 . 1 16 16 DA H2' H 1 1.827 0.002 3 1 . . . . A 16 DA H2' . 34769 1 98 . 1 . 1 16 16 DA H2'' H 1 2.271 0 3 1 . . . . A 16 DA H2'' . 34769 1 99 . 1 . 1 16 16 DA H3' H 1 4.773 0.001 3 1 . . . . A 16 DA H3' . 34769 1 100 . 1 . 1 16 16 DA H4' H 1 4.282 0 2 1 . . . . A 16 DA H4' . 34769 1 101 . 1 . 1 16 16 DA H8 H 1 7.71 0.001 9 1 . . . . A 16 DA H8 . 34769 1 102 . 1 . 1 17 17 DA H1' H 1 5.715 0.003 8 1 . . . . A 17 DA H1' . 34769 1 103 . 1 . 1 17 17 DA H2 H 1 7.468 0.002 3 1 . . . . A 17 DA H2 . 34769 1 104 . 1 . 1 17 17 DA H2' H 1 2.388 0 3 1 . . . . A 17 DA H2' . 34769 1 105 . 1 . 1 17 17 DA H2'' H 1 2.522 0.001 3 1 . . . . A 17 DA H2'' . 34769 1 106 . 1 . 1 17 17 DA H3' H 1 4.848 0.001 4 1 . . . . A 17 DA H3' . 34769 1 107 . 1 . 1 17 17 DA H4' H 1 4.278 0.002 2 1 . . . . A 17 DA H4' . 34769 1 108 . 1 . 1 17 17 DA H8 H 1 7.946 0 10 1 . . . . A 17 DA H8 . 34769 1 109 . 1 . 1 18 18 DG H1' H 1 5.542 0.002 8 1 . . . . A 18 DG H1' . 34769 1 110 . 1 . 1 18 18 DG H2' H 1 2.597 0.002 4 1 . . . . A 18 DG H2' . 34769 1 111 . 1 . 1 18 18 DG H2'' H 1 2.259 0.001 4 1 . . . . A 18 DG H2'' . 34769 1 112 . 1 . 1 18 18 DG H3' H 1 4.755 0.002 3 1 . . . . A 18 DG H3' . 34769 1 113 . 1 . 1 18 18 DG H4' H 1 4.415 0.002 5 1 . . . . A 18 DG H4' . 34769 1 114 . 1 . 1 18 18 DG H8 H 1 7.898 0 11 1 . . . . A 18 DG H8 . 34769 1 115 . 1 . 1 19 19 DC H1' H 1 5.763 0.001 6 1 . . . . A 19 DC H1' . 34769 1 116 . 1 . 1 19 19 DC H2' H 1 1.635 0 3 1 . . . . A 19 DC H2' . 34769 1 117 . 1 . 1 19 19 DC H2'' H 1 2.051 0.001 3 1 . . . . A 19 DC H2'' . 34769 1 118 . 1 . 1 19 19 DC H3' H 1 4.517 0.001 4 1 . . . . A 19 DC H3' . 34769 1 119 . 1 . 1 19 19 DC H5 H 1 5.371 0 5 1 . . . . A 19 DC H5 . 34769 1 120 . 1 . 1 19 19 DC H6 H 1 7.312 0.001 11 1 . . . . A 19 DC H6 . 34769 1 121 . 1 . 1 20 20 DA H1' H 1 6.217 0.001 7 1 . . . . A 20 DA H1' . 34769 1 122 . 1 . 1 20 20 DA H2 H 1 8.038 0 10 1 . . . . A 20 DA H2 . 34769 1 123 . 1 . 1 20 20 DA H2' H 1 3.102 0.001 5 1 . . . . A 20 DA H2' . 34769 1 124 . 1 . 1 20 20 DA H2'' H 1 2.785 0.001 2 1 . . . . A 20 DA H2'' . 34769 1 125 . 1 . 1 20 20 DA H3' H 1 4.81 0.001 3 1 . . . . A 20 DA H3' . 34769 1 126 . 1 . 1 20 20 DA H4' H 1 4.327 0 2 1 . . . . A 20 DA H4' . 34769 1 127 . 1 . 1 20 20 DA H5' H 1 3.895 0 1 2 . . . . A 20 DA H5' . 34769 1 128 . 1 . 1 20 20 DA H5'' H 1 3.895 0 1 2 . . . . A 20 DA H5'' . 34769 1 129 . 1 . 1 20 20 DA H8 H 1 8.087 0 10 1 . . . . A 20 DA H8 . 34769 1 130 . 1 . 1 21 21 DC H1' H 1 5.853 0.001 6 1 . . . . A 21 DC H1' . 34769 1 131 . 1 . 1 21 21 DC H2' H 1 1.481 0.001 4 2 . . . . A 21 DC H2' . 34769 1 132 . 1 . 1 21 21 DC H2'' H 1 2.148 0.002 4 2 . . . . A 21 DC H2'' . 34769 1 133 . 1 . 1 21 21 DC H3' H 1 4.729 0 1 1 . . . . A 21 DC H3' . 34769 1 134 . 1 . 1 21 21 DC H4' H 1 4.145 0 2 1 . . . . A 21 DC H4' . 34769 1 135 . 1 . 1 21 21 DC H5 H 1 5.554 0.001 7 1 . . . . A 21 DC H5 . 34769 1 136 . 1 . 1 21 21 DC H6 H 1 7.272 0.001 9 1 . . . . A 21 DC H6 . 34769 1 137 . 1 . 1 22 22 DG H1' H 1 6.101 0.002 6 1 . . . . A 22 DG H1' . 34769 1 138 . 1 . 1 22 22 DG H2' H 1 2.941 0.001 3 1 . . . . A 22 DG H2' . 34769 1 139 . 1 . 1 22 22 DG H2'' H 1 2.709 0.002 4 1 . . . . A 22 DG H2'' . 34769 1 140 . 1 . 1 22 22 DG H3' H 1 5.081 0.002 4 1 . . . . A 22 DG H3' . 34769 1 141 . 1 . 1 22 22 DG H4' H 1 4.485 0 2 1 . . . . A 22 DG H4' . 34769 1 142 . 1 . 1 22 22 DG H8 H 1 8.149 0.001 7 1 . . . . A 22 DG H8 . 34769 1 143 . 1 . 1 23 23 DA H1' H 1 4.843 0.001 2 1 . . . . A 23 DA H1' . 34769 1 144 . 1 . 1 23 23 DA H2 H 1 7.494 0 5 1 . . . . A 23 DA H2 . 34769 1 145 . 1 . 1 23 23 DA H2' H 1 1.983 0.001 4 2 . . . . A 23 DA H2' . 34769 1 146 . 1 . 1 23 23 DA H2'' H 1 2.413 0.001 3 2 . . . . A 23 DA H2'' . 34769 1 147 . 1 . 1 23 23 DA H3' H 1 4.64 0.001 3 1 . . . . A 23 DA H3' . 34769 1 148 . 1 . 1 23 23 DA H4' H 1 4.117 0.001 2 1 . . . . A 23 DA H4' . 34769 1 149 . 1 . 1 23 23 DA H8 H 1 7.737 0.001 11 1 . . . . A 23 DA H8 . 34769 1 150 . 1 . 1 24 24 DA H1' H 1 5.887 0.001 6 1 . . . . A 24 DA H1' . 34769 1 151 . 1 . 1 24 24 DA H2' H 1 2.269 0.001 3 2 . . . . A 24 DA H2' . 34769 1 152 . 1 . 1 24 24 DA H2'' H 1 2.698 0.002 3 2 . . . . A 24 DA H2'' . 34769 1 153 . 1 . 1 24 24 DA H3' H 1 4.834 0 1 1 . . . . A 24 DA H3' . 34769 1 154 . 1 . 1 24 24 DA H4' H 1 4.347 0 1 1 . . . . A 24 DA H4' . 34769 1 155 . 1 . 1 24 24 DA H8 H 1 8.253 0.002 6 1 . . . . A 24 DA H8 . 34769 1 156 . 1 . 1 25 25 DC H1' H 1 5.772 0.001 8 1 . . . . A 25 DC H1' . 34769 1 157 . 1 . 1 25 25 DC H2' H 1 1.198 0.002 3 1 . . . . A 25 DC H2' . 34769 1 158 . 1 . 1 25 25 DC H2'' H 1 1.96 0 3 1 . . . . A 25 DC H2'' . 34769 1 159 . 1 . 1 25 25 DC H3' H 1 4.701 0 3 1 . . . . A 25 DC H3' . 34769 1 160 . 1 . 1 25 25 DC H4' H 1 4.079 0.001 3 1 . . . . A 25 DC H4' . 34769 1 161 . 1 . 1 25 25 DC H5 H 1 4.84 0.002 2 1 . . . . A 25 DC H5 . 34769 1 162 . 1 . 1 25 25 DC H6 H 1 6.789 0 10 1 . . . . A 25 DC H6 . 34769 1 163 . 1 . 1 26 26 DG H1' H 1 5.873 0 6 1 . . . . A 26 DG H1' . 34769 1 164 . 1 . 1 26 26 DG H2' H 1 2.797 0.002 3 1 . . . . A 26 DG H2' . 34769 1 165 . 1 . 1 26 26 DG H2'' H 1 2.601 0 3 1 . . . . A 26 DG H2'' . 34769 1 166 . 1 . 1 26 26 DG H3' H 1 4.959 0.001 4 1 . . . . A 26 DG H3' . 34769 1 167 . 1 . 1 26 26 DG H4' H 1 4.433 0 5 1 . . . . A 26 DG H4' . 34769 1 168 . 1 . 1 26 26 DG H8 H 1 8.056 0.001 12 1 . . . . A 26 DG H8 . 34769 1 169 . 1 . 1 27 27 DA H1' H 1 5.607 0.001 5 1 . . . . A 27 DA H1' . 34769 1 170 . 1 . 1 27 27 DA H2 H 1 7.846 0 7 1 . . . . A 27 DA H2 . 34769 1 171 . 1 . 1 27 27 DA H2' H 1 1.001 0 5 1 . . . . A 27 DA H2' . 34769 1 172 . 1 . 1 27 27 DA H2'' H 1 2.303 0 3 1 . . . . A 27 DA H2'' . 34769 1 173 . 1 . 1 27 27 DA H3' H 1 4.726 0.001 3 1 . . . . A 27 DA H3' . 34769 1 174 . 1 . 1 27 27 DA H4' H 1 4.29 0.002 2 1 . . . . A 27 DA H4' . 34769 1 175 . 1 . 1 27 27 DA H8 H 1 7.249 0 13 1 . . . . A 27 DA H8 . 34769 1 176 . 1 . 1 28 28 DG H1' H 1 5.368 0 7 1 . . . . A 28 DG H1' . 34769 1 177 . 1 . 1 28 28 DG H2' H 1 2.459 0 3 1 . . . . A 28 DG H2' . 34769 1 178 . 1 . 1 28 28 DG H2'' H 1 2.459 0 3 1 . . . . A 28 DG H2'' . 34769 1 179 . 1 . 1 28 28 DG H3' H 1 4.841 0.001 2 1 . . . . A 28 DG H3' . 34769 1 180 . 1 . 1 28 28 DG H4' H 1 4.28 0 2 1 . . . . A 28 DG H4' . 34769 1 181 . 1 . 1 28 28 DG H8 H 1 7.769 0.001 11 1 . . . . A 28 DG H8 . 34769 1 182 . 1 . 1 29 29 DC H1' H 1 5.941 0 4 1 . . . . A 29 DC H1' . 34769 1 183 . 1 . 1 29 29 DC H2' H 1 1.315 0 4 1 . . . . A 29 DC H2' . 34769 1 184 . 1 . 1 29 29 DC H2'' H 1 2.04 0.001 4 1 . . . . A 29 DC H2'' . 34769 1 185 . 1 . 1 29 29 DC H3' H 1 4.723 0 2 1 . . . . A 29 DC H3' . 34769 1 186 . 1 . 1 29 29 DC H4' H 1 4.157 0 1 1 . . . . A 29 DC H4' . 34769 1 187 . 1 . 1 29 29 DC H5 H 1 4.872 0.002 2 1 . . . . A 29 DC H5 . 34769 1 188 . 1 . 1 29 29 DC H6 H 1 6.865 0.002 12 1 . . . . A 29 DC H6 . 34769 1 189 . 1 . 1 30 30 DG H1' H 1 5.922 0 4 1 . . . . A 30 DG H1' . 34769 1 190 . 1 . 1 30 30 DG H2' H 1 2.8 0.003 3 1 . . . . A 30 DG H2' . 34769 1 191 . 1 . 1 30 30 DG H2'' H 1 2.622 0 3 1 . . . . A 30 DG H2'' . 34769 1 192 . 1 . 1 30 30 DG H3' H 1 4.976 0.001 2 1 . . . . A 30 DG H3' . 34769 1 193 . 1 . 1 30 30 DG H4' H 1 4.46 0.001 3 1 . . . . A 30 DG H4' . 34769 1 194 . 1 . 1 30 30 DG H8 H 1 8.087 0 11 1 . . . . A 30 DG H8 . 34769 1 195 . 1 . 1 31 31 DA H1' H 1 5.596 0.001 5 1 . . . . A 31 DA H1' . 34769 1 196 . 1 . 1 31 31 DA H2 H 1 7.84 0 6 1 . . . . A 31 DA H2 . 34769 1 197 . 1 . 1 31 31 DA H2' H 1 1.011 0.002 5 1 . . . . A 31 DA H2' . 34769 1 198 . 1 . 1 31 31 DA H2'' H 1 2.305 0.002 3 1 . . . . A 31 DA H2'' . 34769 1 199 . 1 . 1 31 31 DA H3' H 1 4.73 0.003 3 1 . . . . A 31 DA H3' . 34769 1 200 . 1 . 1 31 31 DA H4' H 1 4.29 0.001 2 1 . . . . A 31 DA H4' . 34769 1 201 . 1 . 1 31 31 DA H8 H 1 7.281 0.001 13 1 . . . . A 31 DA H8 . 34769 1 202 . 1 . 1 32 32 DG H1' H 1 5.384 0.001 7 1 . . . . A 32 DG H1' . 34769 1 203 . 1 . 1 32 32 DG H2' H 1 2.476 0.001 3 1 . . . . A 32 DG H2' . 34769 1 204 . 1 . 1 32 32 DG H2'' H 1 2.476 0.001 3 1 . . . . A 32 DG H2'' . 34769 1 205 . 1 . 1 32 32 DG H3' H 1 4.852 0.002 2 1 . . . . A 32 DG H3' . 34769 1 206 . 1 . 1 32 32 DG H4' H 1 4.284 0.001 2 1 . . . . A 32 DG H4' . 34769 1 207 . 1 . 1 32 32 DG H8 H 1 7.788 0.001 11 1 . . . . A 32 DG H8 . 34769 1 208 . 1 . 1 33 33 DC H1' H 1 5.973 0.002 4 1 . . . . A 33 DC H1' . 34769 1 209 . 1 . 1 33 33 DC H2' H 1 1.339 0.002 4 1 . . . . A 33 DC H2' . 34769 1 210 . 1 . 1 33 33 DC H2'' H 1 2.064 0.002 4 1 . . . . A 33 DC H2'' . 34769 1 211 . 1 . 1 33 33 DC H3' H 1 4.739 0.001 2 1 . . . . A 33 DC H3' . 34769 1 212 . 1 . 1 33 33 DC H4' H 1 4.168 0 1 1 . . . . A 33 DC H4' . 34769 1 213 . 1 . 1 33 33 DC H5 H 1 4.923 0.001 2 1 . . . . A 33 DC H5 . 34769 1 214 . 1 . 1 33 33 DC H6 H 1 6.901 0.001 12 1 . . . . A 33 DC H6 . 34769 1 215 . 1 . 1 34 34 DG H1' H 1 6.031 0 6 1 . . . . A 34 DG H1' . 34769 1 216 . 1 . 1 34 34 DG H2' H 1 2.901 0 3 1 . . . . A 34 DG H2' . 34769 1 217 . 1 . 1 34 34 DG H2'' H 1 2.733 0 3 1 . . . . A 34 DG H2'' . 34769 1 218 . 1 . 1 34 34 DG H3' H 1 5.033 0.001 3 1 . . . . A 34 DG H3' . 34769 1 219 . 1 . 1 34 34 DG H4' H 1 4.534 0 4 1 . . . . A 34 DG H4' . 34769 1 220 . 1 . 1 34 34 DG H8 H 1 8.151 0 11 1 . . . . A 34 DG H8 . 34769 1 221 . 1 . 1 35 35 DA H1' H 1 5.723 0 7 1 . . . . A 35 DA H1' . 34769 1 222 . 1 . 1 35 35 DA H2 H 1 7.967 0 8 1 . . . . A 35 DA H2 . 34769 1 223 . 1 . 1 35 35 DA H2' H 1 1.149 0.001 4 1 . . . . A 35 DA H2' . 34769 1 224 . 1 . 1 35 35 DA H2'' H 1 2.312 0.002 3 1 . . . . A 35 DA H2'' . 34769 1 225 . 1 . 1 35 35 DA H3' H 1 4.783 0.001 4 1 . . . . A 35 DA H3' . 34769 1 226 . 1 . 1 35 35 DA H4' H 1 4.309 0.001 2 1 . . . . A 35 DA H4' . 34769 1 227 . 1 . 1 35 35 DA H8 H 1 7.453 0 13 1 . . . . A 35 DA H8 . 34769 1 228 . 1 . 1 36 36 DG H1' H 1 5.874 0 6 1 . . . . A 36 DG H1' . 34769 1 229 . 1 . 1 36 36 DG H2' H 1 2.572 0 2 2 . . . . A 36 DG H2' . 34769 1 230 . 1 . 1 36 36 DG H2'' H 1 2.319 0 2 2 . . . . A 36 DG H2'' . 34769 1 231 . 1 . 1 36 36 DG H3' H 1 4.678 0.002 2 1 . . . . A 36 DG H3' . 34769 1 232 . 1 . 1 36 36 DG H4' H 1 4.107 0.001 2 1 . . . . A 36 DG H4' . 34769 1 233 . 1 . 1 36 36 DG H8 H 1 7.866 0 10 1 . . . . A 36 DG H8 . 34769 1 stop_ save_