data_34770 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34770 _Entry.Title ; Hairpin adopted by oligonucleotide A38 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. . . . 34770 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AUTS2 . 34770 'CGAG block' . 34770 DNA . 34770 hairpin . 34770 'sheared GA' . 34770 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34770 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 236 34770 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' 34770 1 . . 2023-02-14 2022-11-10 original author 'original release' 34770 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8BM7 'BMRB Entry Tracking System' 34770 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34770 _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. . . . 34770 1 2 J. Plavec J. . . . 34770 1 3 V. Kocman V. . . . 34770 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34770 _Assembly.ID 1 _Assembly.Name A38 _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 . . . . . . 34770 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34770 _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 CGAACGAGCGAGCGAGCG ; _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 38 _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 11872.634 _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 . 34770 1 2 . DG . 34770 1 3 . DA . 34770 1 4 . DG . 34770 1 5 . DC . 34770 1 6 . DG . 34770 1 7 . DA . 34770 1 8 . DG . 34770 1 9 . DC . 34770 1 10 . DG . 34770 1 11 . DA . 34770 1 12 . DG . 34770 1 13 . DC . 34770 1 14 . DG . 34770 1 15 . DA . 34770 1 16 . DA . 34770 1 17 . DA . 34770 1 18 . DG . 34770 1 19 . DC . 34770 1 20 . DA . 34770 1 21 . DC . 34770 1 22 . DG . 34770 1 23 . DA . 34770 1 24 . DA . 34770 1 25 . DC . 34770 1 26 . DG . 34770 1 27 . DA . 34770 1 28 . DG . 34770 1 29 . DC . 34770 1 30 . DG . 34770 1 31 . DA . 34770 1 32 . DG . 34770 1 33 . DC . 34770 1 34 . DG . 34770 1 35 . DA . 34770 1 36 . DG . 34770 1 37 . DC . 34770 1 38 . DG . 34770 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 34770 1 . DG 2 2 34770 1 . DA 3 3 34770 1 . DG 4 4 34770 1 . DC 5 5 34770 1 . DG 6 6 34770 1 . DA 7 7 34770 1 . DG 8 8 34770 1 . DC 9 9 34770 1 . DG 10 10 34770 1 . DA 11 11 34770 1 . DG 12 12 34770 1 . DC 13 13 34770 1 . DG 14 14 34770 1 . DA 15 15 34770 1 . DA 16 16 34770 1 . DA 17 17 34770 1 . DG 18 18 34770 1 . DC 19 19 34770 1 . DA 20 20 34770 1 . DC 21 21 34770 1 . DG 22 22 34770 1 . DA 23 23 34770 1 . DA 24 24 34770 1 . DC 25 25 34770 1 . DG 26 26 34770 1 . DA 27 27 34770 1 . DG 28 28 34770 1 . DC 29 29 34770 1 . DG 30 30 34770 1 . DA 31 31 34770 1 . DG 32 32 34770 1 . DC 33 33 34770 1 . DG 34 34 34770 1 . DA 35 35 34770 1 . DG 36 36 34770 1 . DC 37 37 34770 1 . DG 38 38 34770 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 34770 _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 . . . . . . . . . . . . . 34770 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 34770 _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.' 34770 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34770 _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 . . . 34770 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 34770 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34770 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.2 mM 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 'natural abundance' . . 1 $entity_1 . . 1.2 . . mM 0.1 . . . 34770 2 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 34770 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34770 _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 0.1 . . . 34770 3 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 34770 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 34770 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 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 . . 0.6 . . mM 0.1 . . . 34770 4 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 34770 4 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 34770 _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 34770 1 pH 7.2 0.1 pH 34770 1 pressure 1 . atm 34770 1 temperature 298 . K 34770 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 34770 _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 34770 2 pH 7.2 0.1 pH 34770 2 pressure 1 . atm 34770 2 temperature 278 . K 34770 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34770 _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' . . 34770 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34770 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34770 _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' . . 34770 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34770 2 'data analysis' . 34770 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34770 _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' . . 34770 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34770 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 34770 _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 34770 _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 34770 _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 . . . 34770 1 2 NMR_spectrometer_2 Bruker 'AVANCE NEO' . 600 . . . 34770 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 34770 _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 . . . . . . . . . . . . . . . . . 34770 1 2 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34770 1 3 '2D 1H-31P CT-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34770 1 4 '2D NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34770 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34770 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34770 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 34770 _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 . . . . . 34770 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 34770 _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' . . . 34770 1 2 '2D DQF-COSY' . . . 34770 1 3 '2D 1H-31P CT-COSY' . . . 34770 1 4 '2D NOESY' . . . 34770 1 5 '2D 1H-13C HSQC' . . . 34770 1 6 '2D 1H-13C HSQC' . . . 34770 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 5.957 0 4 1 . . . . A 1 DC H1' . 34770 1 2 . 1 . 1 1 1 DC H2' H 1 1.564 0 3 1 . . . . A 1 DC H2' . 34770 1 3 . 1 . 1 1 1 DC H2'' H 1 2.101 0.001 3 1 . . . . A 1 DC H2'' . 34770 1 4 . 1 . 1 1 1 DC H3' H 1 4.367 0.001 2 1 . . . . A 1 DC H3' . 34770 1 5 . 1 . 1 1 1 DC H4' H 1 3.882 0 1 1 . . . . A 1 DC H4' . 34770 1 6 . 1 . 1 1 1 DC H6 H 1 7.479 0 5 1 . . . . A 1 DC H6 . 34770 1 7 . 1 . 1 2 2 DG H1' H 1 5.762 0 4 1 . . . . A 2 DG H1' . 34770 1 8 . 1 . 1 2 2 DG H2' H 1 2.575 0.001 3 1 . . . . A 2 DG H2' . 34770 1 9 . 1 . 1 2 2 DG H2'' H 1 2.434 0.002 3 1 . . . . A 2 DG H2'' . 34770 1 10 . 1 . 1 2 2 DG H3' H 1 4.821 0 2 1 . . . . A 2 DG H3' . 34770 1 11 . 1 . 1 2 2 DG H8 H 1 7.723 0.001 12 1 . . . . A 2 DG H8 . 34770 1 12 . 1 . 1 3 3 DA H1' H 1 6.191 0.001 5 1 . . . . A 3 DA H1' . 34770 1 13 . 1 . 1 3 3 DA H2 H 1 8.019 0 3 1 . . . . A 3 DA H2 . 34770 1 14 . 1 . 1 3 3 DA H2' H 1 2.385 0 3 1 . . . . A 3 DA H2' . 34770 1 15 . 1 . 1 3 3 DA H2'' H 1 2.734 0 3 1 . . . . A 3 DA H2'' . 34770 1 16 . 1 . 1 3 3 DA H3' H 1 4.905 0 2 1 . . . . A 3 DA H3' . 34770 1 17 . 1 . 1 3 3 DA H4' H 1 4.305 0 3 1 . . . . A 3 DA H4' . 34770 1 18 . 1 . 1 3 3 DA H8 H 1 7.92 0 10 1 . . . . A 3 DA H8 . 34770 1 19 . 1 . 1 4 4 DG H1' H 1 5.327 0 5 1 . . . . A 4 DG H1' . 34770 1 20 . 1 . 1 4 4 DG H2' H 1 2.431 0.002 3 1 . . . . A 4 DG H2' . 34770 1 21 . 1 . 1 4 4 DG H2'' H 1 2.519 0.001 3 1 . . . . A 4 DG H2'' . 34770 1 22 . 1 . 1 4 4 DG H3' H 1 4.866 0 2 1 . . . . A 4 DG H3' . 34770 1 23 . 1 . 1 4 4 DG H4' H 1 4.302 0 2 1 . . . . A 4 DG H4' . 34770 1 24 . 1 . 1 4 4 DG H8 H 1 7.962 0 12 1 . . . . A 4 DG H8 . 34770 1 25 . 1 . 1 5 5 DC H1' H 1 6.033 0 4 1 . . . . A 5 DC H1' . 34770 1 26 . 1 . 1 5 5 DC H2' H 1 1.295 0 3 1 . . . . A 5 DC H2' . 34770 1 27 . 1 . 1 5 5 DC H2'' H 1 2.101 0.001 3 1 . . . . A 5 DC H2'' . 34770 1 28 . 1 . 1 5 5 DC H3' H 1 4.749 0.002 2 1 . . . . A 5 DC H3' . 34770 1 29 . 1 . 1 5 5 DC H4' H 1 4.201 0 1 1 . . . . A 5 DC H4' . 34770 1 30 . 1 . 1 5 5 DC H5 H 1 4.946 0 2 1 . . . . A 5 DC H5 . 34770 1 31 . 1 . 1 5 5 DC H6 H 1 6.934 0.001 13 1 . . . . A 5 DC H6 . 34770 1 32 . 1 . 1 6 6 DG H1' H 1 5.943 0.002 4 1 . . . . A 6 DG H1' . 34770 1 33 . 1 . 1 6 6 DG H2' H 1 2.818 0.005 3 1 . . . . A 6 DG H2' . 34770 1 34 . 1 . 1 6 6 DG H2'' H 1 2.631 0.002 3 1 . . . . A 6 DG H2'' . 34770 1 35 . 1 . 1 6 6 DG H3' H 1 4.986 0.004 2 1 . . . . A 6 DG H3' . 34770 1 36 . 1 . 1 6 6 DG H4' H 1 4.465 0.002 3 1 . . . . A 6 DG H4' . 34770 1 37 . 1 . 1 6 6 DG H8 H 1 8.114 0.001 11 1 . . . . A 6 DG H8 . 34770 1 38 . 1 . 1 7 7 DA H1' H 1 5.599 0.002 3 1 . . . . A 7 DA H1' . 34770 1 39 . 1 . 1 7 7 DA H2 H 1 7.849 0.001 9 1 . . . . A 7 DA H2 . 34770 1 40 . 1 . 1 7 7 DA H2' H 1 1.008 0.002 3 1 . . . . A 7 DA H2' . 34770 1 41 . 1 . 1 7 7 DA H2'' H 1 2.302 0 3 1 . . . . A 7 DA H2'' . 34770 1 42 . 1 . 1 7 7 DA H3' H 1 4.73 0.002 3 1 . . . . A 7 DA H3' . 34770 1 43 . 1 . 1 7 7 DA H4' H 1 4.292 0.001 3 1 . . . . A 7 DA H4' . 34770 1 44 . 1 . 1 7 7 DA H8 H 1 7.288 0.001 15 1 . . . . A 7 DA H8 . 34770 1 45 . 1 . 1 8 8 DG H1' H 1 5.369 0.001 3 1 . . . . A 8 DG H1' . 34770 1 46 . 1 . 1 8 8 DG H2' H 1 2.465 0.001 2 1 . . . . A 8 DG H2' . 34770 1 47 . 1 . 1 8 8 DG H2'' H 1 2.465 0.001 2 1 . . . . A 8 DG H2'' . 34770 1 48 . 1 . 1 8 8 DG H3' H 1 4.847 0 1 1 . . . . A 8 DG H3' . 34770 1 49 . 1 . 1 8 8 DG H8 H 1 7.776 0.002 12 1 . . . . A 8 DG H8 . 34770 1 50 . 1 . 1 9 9 DC H1' H 1 5.946 0.001 4 1 . . . . A 9 DC H1' . 34770 1 51 . 1 . 1 9 9 DC H2' H 1 1.307 0.001 3 1 . . . . A 9 DC H2' . 34770 1 52 . 1 . 1 9 9 DC H2'' H 1 2.04 0.002 3 1 . . . . A 9 DC H2'' . 34770 1 53 . 1 . 1 9 9 DC H3' H 1 4.718 0 2 1 . . . . A 9 DC H3' . 34770 1 54 . 1 . 1 9 9 DC H5 H 1 4.883 0 2 1 . . . . A 9 DC H5 . 34770 1 55 . 1 . 1 9 9 DC H6 H 1 6.868 0.003 9 1 . . . . A 9 DC H6 . 34770 1 56 . 1 . 1 10 10 DG H1' H 1 5.909 0 4 1 . . . . A 10 DG H1' . 34770 1 57 . 1 . 1 10 10 DG H2' H 1 2.798 0.002 3 1 . . . . A 10 DG H2' . 34770 1 58 . 1 . 1 10 10 DG H2'' H 1 2.609 0.001 3 1 . . . . A 10 DG H2'' . 34770 1 59 . 1 . 1 10 10 DG H3' H 1 4.966 0 2 1 . . . . A 10 DG H3' . 34770 1 60 . 1 . 1 10 10 DG H4' H 1 4.45 0 3 1 . . . . A 10 DG H4' . 34770 1 61 . 1 . 1 10 10 DG H8 H 1 8.078 0.001 11 1 . . . . A 10 DG H8 . 34770 1 62 . 1 . 1 11 11 DA H1' H 1 5.59 0.001 3 1 . . . . A 11 DA H1' . 34770 1 63 . 1 . 1 11 11 DA H2 H 1 7.833 0.001 9 1 . . . . A 11 DA H2 . 34770 1 64 . 1 . 1 11 11 DA H2' H 1 0.998 0.001 3 1 . . . . A 11 DA H2' . 34770 1 65 . 1 . 1 11 11 DA H2'' H 1 2.292 0.002 3 1 . . . . A 11 DA H2'' . 34770 1 66 . 1 . 1 11 11 DA H3' H 1 4.72 0 3 1 . . . . A 11 DA H3' . 34770 1 67 . 1 . 1 11 11 DA H4' H 1 4.282 0.003 3 1 . . . . A 11 DA H4' . 34770 1 68 . 1 . 1 11 11 DA H8 H 1 7.27 0 15 1 . . . . A 11 DA H8 . 34770 1 69 . 1 . 1 12 12 DG H1' H 1 5.301 0.001 4 1 . . . . A 12 DG H1' . 34770 1 70 . 1 . 1 12 12 DG H2' H 1 2.425 0.001 3 1 . . . . A 12 DG H2' . 34770 1 71 . 1 . 1 12 12 DG H2'' H 1 2.425 0.001 3 1 . . . . A 12 DG H2'' . 34770 1 72 . 1 . 1 12 12 DG H3' H 1 4.839 0 1 1 . . . . A 12 DG H3' . 34770 1 73 . 1 . 1 12 12 DG H8 H 1 7.766 0.002 11 1 . . . . A 12 DG H8 . 34770 1 74 . 1 . 1 13 13 DC H1' H 1 5.941 0.001 4 1 . . . . A 13 DC H1' . 34770 1 75 . 1 . 1 13 13 DC H2' H 1 1.392 0.002 3 1 . . . . A 13 DC H2' . 34770 1 76 . 1 . 1 13 13 DC H2'' H 1 2.118 0.001 3 1 . . . . A 13 DC H2'' . 34770 1 77 . 1 . 1 13 13 DC H3' H 1 4.724 0.01 2 1 . . . . A 13 DC H3' . 34770 1 78 . 1 . 1 13 13 DC H5 H 1 4.867 0 2 1 . . . . A 13 DC H5 . 34770 1 79 . 1 . 1 13 13 DC H6 H 1 6.855 0 9 1 . . . . A 13 DC H6 . 34770 1 80 . 1 . 1 14 14 DG H1' H 1 5.91 0 4 1 . . . . A 14 DG H1' . 34770 1 81 . 1 . 1 14 14 DG H2' H 1 2.827 0.001 3 1 . . . . A 14 DG H2' . 34770 1 82 . 1 . 1 14 14 DG H2'' H 1 2.626 0 3 1 . . . . A 14 DG H2'' . 34770 1 83 . 1 . 1 14 14 DG H3' H 1 5.022 0 2 1 . . . . A 14 DG H3' . 34770 1 84 . 1 . 1 14 14 DG H4' H 1 4.488 0.001 3 1 . . . . A 14 DG H4' . 34770 1 85 . 1 . 1 14 14 DG H8 H 1 8.103 0 11 1 . . . . A 14 DG H8 . 34770 1 86 . 1 . 1 15 15 DA H1' H 1 5.438 0.001 5 1 . . . . A 15 DA H1' . 34770 1 87 . 1 . 1 15 15 DA H2 H 1 7.322 0.001 2 1 . . . . A 15 DA H2 . 34770 1 88 . 1 . 1 15 15 DA H2' H 1 1.69 0.002 4 1 . . . . A 15 DA H2' . 34770 1 89 . 1 . 1 15 15 DA H2'' H 1 2.316 0.003 4 1 . . . . A 15 DA H2'' . 34770 1 90 . 1 . 1 15 15 DA H3' H 1 4.752 0 2 1 . . . . A 15 DA H3' . 34770 1 91 . 1 . 1 15 15 DA H4' H 1 4.162 0 2 1 . . . . A 15 DA H4' . 34770 1 92 . 1 . 1 15 15 DA H8 H 1 7.52 0 12 1 . . . . A 15 DA H8 . 34770 1 93 . 1 . 1 16 16 DA H1' H 1 5.569 0.001 4 1 . . . . A 16 DA H1' . 34770 1 94 . 1 . 1 16 16 DA H2 H 1 7.838 0 1 1 . . . . A 16 DA H2 . 34770 1 95 . 1 . 1 16 16 DA H2' H 1 2.275 0.001 3 2 . . . . A 16 DA H2' . 34770 1 96 . 1 . 1 16 16 DA H2'' H 1 2.463 0 2 2 . . . . A 16 DA H2'' . 34770 1 97 . 1 . 1 16 16 DA H3' H 1 4.873 0.002 2 1 . . . . A 16 DA H3' . 34770 1 98 . 1 . 1 16 16 DA H8 H 1 8.075 0.001 7 1 . . . . A 16 DA H8 . 34770 1 99 . 1 . 1 17 17 DA H1' H 1 5.865 0 4 1 . . . . A 17 DA H1' . 34770 1 100 . 1 . 1 17 17 DA H2 H 1 7.845 0 1 1 . . . . A 17 DA H2 . 34770 1 101 . 1 . 1 17 17 DA H2' H 1 2.473 0.002 3 1 . . . . A 17 DA H2' . 34770 1 102 . 1 . 1 17 17 DA H2'' H 1 2.641 0.001 3 1 . . . . A 17 DA H2'' . 34770 1 103 . 1 . 1 17 17 DA H3' H 1 4.949 0 2 1 . . . . A 17 DA H3' . 34770 1 104 . 1 . 1 17 17 DA H4' H 1 4.335 0 1 1 . . . . A 17 DA H4' . 34770 1 105 . 1 . 1 17 17 DA H8 H 1 7.97 0 9 1 . . . . A 17 DA H8 . 34770 1 106 . 1 . 1 18 18 DG H1' H 1 5.641 0 3 1 . . . . A 18 DG H1' . 34770 1 107 . 1 . 1 18 18 DG H2' H 1 2.47 0.001 3 1 . . . . A 18 DG H2' . 34770 1 108 . 1 . 1 18 18 DG H2'' H 1 2.47 0.001 3 1 . . . . A 18 DG H2'' . 34770 1 109 . 1 . 1 18 18 DG H3' H 1 4.872 0.001 2 1 . . . . A 18 DG H3' . 34770 1 110 . 1 . 1 18 18 DG H4' H 1 4.323 0 1 1 . . . . A 18 DG H4' . 34770 1 111 . 1 . 1 18 18 DG H8 H 1 7.733 0.001 11 1 . . . . A 18 DG H8 . 34770 1 112 . 1 . 1 19 19 DC H1' H 1 5.826 0 4 1 . . . . A 19 DC H1' . 34770 1 113 . 1 . 1 19 19 DC H2' H 1 1.834 0.001 3 1 . . . . A 19 DC H2' . 34770 1 114 . 1 . 1 19 19 DC H2'' H 1 2.203 0 3 1 . . . . A 19 DC H2'' . 34770 1 115 . 1 . 1 19 19 DC H3' H 1 4.672 0.001 2 1 . . . . A 19 DC H3' . 34770 1 116 . 1 . 1 19 19 DC H5 H 1 5.235 0 3 1 . . . . A 19 DC H5 . 34770 1 117 . 1 . 1 19 19 DC H6 H 1 7.188 0.001 10 1 . . . . A 19 DC H6 . 34770 1 118 . 1 . 1 20 20 DA H1' H 1 6.178 0.001 4 1 . . . . A 20 DA H1' . 34770 1 119 . 1 . 1 20 20 DA H2 H 1 8.044 0 3 1 . . . . A 20 DA H2 . 34770 1 120 . 1 . 1 20 20 DA H2' H 1 2.485 0.001 3 1 . . . . A 20 DA H2' . 34770 1 121 . 1 . 1 20 20 DA H2'' H 1 2.485 0.001 3 1 . . . . A 20 DA H2'' . 34770 1 122 . 1 . 1 20 20 DA H3' H 1 4.728 0 2 1 . . . . A 20 DA H3' . 34770 1 123 . 1 . 1 20 20 DA H4' H 1 4.267 0 2 1 . . . . A 20 DA H4' . 34770 1 124 . 1 . 1 20 20 DA H8 H 1 8.251 0 11 1 . . . . A 20 DA H8 . 34770 1 125 . 1 . 1 21 21 DC H1' H 1 5.716 0 3 1 . . . . A 21 DC H1' . 34770 1 126 . 1 . 1 21 21 DC H2' H 1 1.7 0.001 2 1 . . . . A 21 DC H2' . 34770 1 127 . 1 . 1 21 21 DC H2'' H 1 2.11 0 2 1 . . . . A 21 DC H2'' . 34770 1 128 . 1 . 1 21 21 DC H3' H 1 4.499 0 1 1 . . . . A 21 DC H3' . 34770 1 129 . 1 . 1 21 21 DC H5 H 1 5.41 0.001 2 1 . . . . A 21 DC H5 . 34770 1 130 . 1 . 1 21 21 DC H6 H 1 7.352 0.001 10 1 . . . . A 21 DC H6 . 34770 1 131 . 1 . 1 22 22 DG H1' H 1 5.338 0 4 1 . . . . A 22 DG H1' . 34770 1 132 . 1 . 1 22 22 DG H2' H 1 2.503 0.002 3 1 . . . . A 22 DG H2' . 34770 1 133 . 1 . 1 22 22 DG H2'' H 1 2.55 0.001 3 1 . . . . A 22 DG H2'' . 34770 1 134 . 1 . 1 22 22 DG H3' H 1 4.703 0 2 1 . . . . A 22 DG H3' . 34770 1 135 . 1 . 1 22 22 DG H8 H 1 7.693 0 5 1 . . . . A 22 DG H8 . 34770 1 136 . 1 . 1 23 23 DA H1' H 1 5.641 0 5 1 . . . . A 23 DA H1' . 34770 1 137 . 1 . 1 23 23 DA H2 H 1 7.664 0.001 4 1 . . . . A 23 DA H2 . 34770 1 138 . 1 . 1 23 23 DA H2' H 1 2.576 0 3 1 . . . . A 23 DA H2' . 34770 1 139 . 1 . 1 23 23 DA H2'' H 1 2.658 0.002 3 1 . . . . A 23 DA H2'' . 34770 1 140 . 1 . 1 23 23 DA H3' H 1 4.927 0 1 1 . . . . A 23 DA H3' . 34770 1 141 . 1 . 1 23 23 DA H4' H 1 4.264 0 2 1 . . . . A 23 DA H4' . 34770 1 142 . 1 . 1 23 23 DA H8 H 1 8.083 0 10 1 . . . . A 23 DA H8 . 34770 1 143 . 1 . 1 24 24 DA H1' H 1 6.046 0.001 5 1 . . . . A 24 DA H1' . 34770 1 144 . 1 . 1 24 24 DA H2 H 1 8.02 0 1 1 . . . . A 24 DA H2 . 34770 1 145 . 1 . 1 24 24 DA H2' H 1 2.509 0.001 3 1 . . . . A 24 DA H2' . 34770 1 146 . 1 . 1 24 24 DA H2'' H 1 2.656 0 3 1 . . . . A 24 DA H2'' . 34770 1 147 . 1 . 1 24 24 DA H3' H 1 4.918 0.001 2 1 . . . . A 24 DA H3' . 34770 1 148 . 1 . 1 24 24 DA H4' H 1 4.387 0 1 1 . . . . A 24 DA H4' . 34770 1 149 . 1 . 1 24 24 DA H8 H 1 8.128 0 12 1 . . . . A 24 DA H8 . 34770 1 150 . 1 . 1 25 25 DC H1' H 1 5.838 0 4 1 . . . . A 25 DC H1' . 34770 1 151 . 1 . 1 25 25 DC H2' H 1 1.238 0.001 3 1 . . . . A 25 DC H2' . 34770 1 152 . 1 . 1 25 25 DC H2'' H 1 2.046 0 3 1 . . . . A 25 DC H2'' . 34770 1 153 . 1 . 1 25 25 DC H3' H 1 4.681 0 2 1 . . . . A 25 DC H3' . 34770 1 154 . 1 . 1 25 25 DC H4' H 1 4.155 0 1 1 . . . . A 25 DC H4' . 34770 1 155 . 1 . 1 25 25 DC H5 H 1 5.12 0 2 1 . . . . A 25 DC H5 . 34770 1 156 . 1 . 1 25 25 DC H6 H 1 6.995 0.001 12 1 . . . . A 25 DC H6 . 34770 1 157 . 1 . 1 26 26 DG H1' H 1 5.882 0 5 1 . . . . A 26 DG H1' . 34770 1 158 . 1 . 1 26 26 DG H2' H 1 2.812 0.003 3 1 . . . . A 26 DG H2' . 34770 1 159 . 1 . 1 26 26 DG H2'' H 1 2.581 0.001 3 1 . . . . A 26 DG H2'' . 34770 1 160 . 1 . 1 26 26 DG H3' H 1 4.974 0 1 1 . . . . A 26 DG H3' . 34770 1 161 . 1 . 1 26 26 DG H4' H 1 4.412 0 2 1 . . . . A 26 DG H4' . 34770 1 162 . 1 . 1 26 26 DG H8 H 1 8.031 0.001 10 1 . . . . A 26 DG H8 . 34770 1 163 . 1 . 1 27 27 DA H1' H 1 5.493 0.002 6 1 . . . . A 27 DA H1' . 34770 1 164 . 1 . 1 27 27 DA H2 H 1 7.831 0.001 9 1 . . . . A 27 DA H2 . 34770 1 165 . 1 . 1 27 27 DA H2' H 1 1.117 0.001 3 1 . . . . A 27 DA H2' . 34770 1 166 . 1 . 1 27 27 DA H2'' H 1 2.308 0 3 1 . . . . A 27 DA H2'' . 34770 1 167 . 1 . 1 27 27 DA H3' H 1 4.703 0 2 1 . . . . A 27 DA H3' . 34770 1 168 . 1 . 1 27 27 DA H4' H 1 4.13 0.001 3 1 . . . . A 27 DA H4' . 34770 1 169 . 1 . 1 27 27 DA H8 H 1 7.341 0.001 10 1 . . . . A 27 DA H8 . 34770 1 170 . 1 . 1 28 28 DG H1' H 1 5.369 0.002 3 1 . . . . A 28 DG H1' . 34770 1 171 . 1 . 1 28 28 DG H2' H 1 2.457 0 2 1 . . . . A 28 DG H2' . 34770 1 172 . 1 . 1 28 28 DG H2'' H 1 2.457 0 2 1 . . . . A 28 DG H2'' . 34770 1 173 . 1 . 1 28 28 DG H3' H 1 4.84 0 1 1 . . . . A 28 DG H3' . 34770 1 174 . 1 . 1 28 28 DG H8 H 1 7.767 0 12 1 . . . . A 28 DG H8 . 34770 1 175 . 1 . 1 29 29 DC H1' H 1 5.943 0.001 4 1 . . . . A 29 DC H1' . 34770 1 176 . 1 . 1 29 29 DC H2' H 1 1.297 0 3 1 . . . . A 29 DC H2' . 34770 1 177 . 1 . 1 29 29 DC H2'' H 1 2.036 0 3 1 . . . . A 29 DC H2'' . 34770 1 178 . 1 . 1 29 29 DC H3' H 1 4.713 0.002 2 1 . . . . A 29 DC H3' . 34770 1 179 . 1 . 1 29 29 DC H5 H 1 4.868 0 2 1 . . . . A 29 DC H5 . 34770 1 180 . 1 . 1 29 29 DC H6 H 1 6.86 0 9 1 . . . . A 29 DC H6 . 34770 1 181 . 1 . 1 30 30 DG H1' H 1 5.911 0.001 4 1 . . . . A 30 DG H1' . 34770 1 182 . 1 . 1 30 30 DG H2' H 1 2.798 0.002 3 1 . . . . A 30 DG H2' . 34770 1 183 . 1 . 1 30 30 DG H2'' H 1 2.609 0.001 3 1 . . . . A 30 DG H2'' . 34770 1 184 . 1 . 1 30 30 DG H3' H 1 4.966 0 2 1 . . . . A 30 DG H3' . 34770 1 185 . 1 . 1 30 30 DG H4' H 1 4.453 0 3 1 . . . . A 30 DG H4' . 34770 1 186 . 1 . 1 30 30 DG H8 H 1 8.077 0 11 1 . . . . A 30 DG H8 . 34770 1 187 . 1 . 1 31 31 DA H1' H 1 5.592 0.001 3 1 . . . . A 31 DA H1' . 34770 1 188 . 1 . 1 31 31 DA H2 H 1 7.833 0 9 1 . . . . A 31 DA H2 . 34770 1 189 . 1 . 1 31 31 DA H2' H 1 0.994 0 3 1 . . . . A 31 DA H2' . 34770 1 190 . 1 . 1 31 31 DA H2'' H 1 2.288 0 3 1 . . . . A 31 DA H2'' . 34770 1 191 . 1 . 1 31 31 DA H3' H 1 4.723 0 3 1 . . . . A 31 DA H3' . 34770 1 192 . 1 . 1 31 31 DA H4' H 1 4.285 0.003 3 1 . . . . A 31 DA H4' . 34770 1 193 . 1 . 1 31 31 DA H8 H 1 7.271 0.001 14 1 . . . . A 31 DA H8 . 34770 1 194 . 1 . 1 32 32 DG H1' H 1 5.368 0.001 3 1 . . . . A 32 DG H1' . 34770 1 195 . 1 . 1 32 32 DG H2' H 1 2.458 0.001 2 1 . . . . A 32 DG H2' . 34770 1 196 . 1 . 1 32 32 DG H2'' H 1 2.458 0.001 2 1 . . . . A 32 DG H2'' . 34770 1 197 . 1 . 1 32 32 DG H3' H 1 4.839 0 1 1 . . . . A 32 DG H3' . 34770 1 198 . 1 . 1 32 32 DG H8 H 1 7.767 0 11 1 . . . . A 32 DG H8 . 34770 1 199 . 1 . 1 33 33 DC H1' H 1 5.944 0 4 1 . . . . A 33 DC H1' . 34770 1 200 . 1 . 1 33 33 DC H2' H 1 1.317 0.002 3 1 . . . . A 33 DC H2' . 34770 1 201 . 1 . 1 33 33 DC H2'' H 1 2.05 0.004 3 1 . . . . A 33 DC H2'' . 34770 1 202 . 1 . 1 33 33 DC H3' H 1 4.729 0 2 1 . . . . A 33 DC H3' . 34770 1 203 . 1 . 1 33 33 DC H5 H 1 4.877 0 2 1 . . . . A 33 DC H5 . 34770 1 204 . 1 . 1 33 33 DC H6 H 1 6.866 0 9 1 . . . . A 33 DC H6 . 34770 1 205 . 1 . 1 34 34 DG H1' H 1 5.947 0 4 1 . . . . A 34 DG H1' . 34770 1 206 . 1 . 1 34 34 DG H2' H 1 2.828 0 3 1 . . . . A 34 DG H2' . 34770 1 207 . 1 . 1 34 34 DG H2'' H 1 2.636 0.001 3 1 . . . . A 34 DG H2'' . 34770 1 208 . 1 . 1 34 34 DG H3' H 1 4.994 0 2 1 . . . . A 34 DG H3' . 34770 1 209 . 1 . 1 34 34 DG H4' H 1 4.475 0.002 3 1 . . . . A 34 DG H4' . 34770 1 210 . 1 . 1 34 34 DG H8 H 1 8.101 0.001 11 1 . . . . A 34 DG H8 . 34770 1 211 . 1 . 1 35 35 DA H1' H 1 5.602 0 3 1 . . . . A 35 DA H1' . 34770 1 212 . 1 . 1 35 35 DA H2 H 1 7.853 0.001 9 1 . . . . A 35 DA H2 . 34770 1 213 . 1 . 1 35 35 DA H2' H 1 1.02 0.003 3 1 . . . . A 35 DA H2' . 34770 1 214 . 1 . 1 35 35 DA H2'' H 1 2.294 0.002 3 1 . . . . A 35 DA H2'' . 34770 1 215 . 1 . 1 35 35 DA H3' H 1 4.744 0.002 3 1 . . . . A 35 DA H3' . 34770 1 216 . 1 . 1 35 35 DA H4' H 1 4.307 0.002 2 1 . . . . A 35 DA H4' . 34770 1 217 . 1 . 1 35 35 DA H8 H 1 7.307 0.001 15 1 . . . . A 35 DA H8 . 34770 1 218 . 1 . 1 36 36 DG H1' H 1 5.476 0.001 5 1 . . . . A 36 DG H1' . 34770 1 219 . 1 . 1 36 36 DG H2' H 1 2.482 0.001 3 1 . . . . A 36 DG H2' . 34770 1 220 . 1 . 1 36 36 DG H2'' H 1 2.526 0.003 3 1 . . . . A 36 DG H2'' . 34770 1 221 . 1 . 1 36 36 DG H3' H 1 4.867 0.001 2 1 . . . . A 36 DG H3' . 34770 1 222 . 1 . 1 36 36 DG H4' H 1 4.299 0 1 1 . . . . A 36 DG H4' . 34770 1 223 . 1 . 1 36 36 DG H8 H 1 7.798 0.001 13 1 . . . . A 36 DG H8 . 34770 1 224 . 1 . 1 37 37 DC H1' H 1 5.889 0 4 1 . . . . A 37 DC H1' . 34770 1 225 . 1 . 1 37 37 DC H2' H 1 1.481 0.001 3 1 . . . . A 37 DC H2' . 34770 1 226 . 1 . 1 37 37 DC H2'' H 1 2.113 0.003 3 1 . . . . A 37 DC H2'' . 34770 1 227 . 1 . 1 37 37 DC H3' H 1 4.713 0 2 1 . . . . A 37 DC H3' . 34770 1 228 . 1 . 1 37 37 DC H4' H 1 4.133 0 1 1 . . . . A 37 DC H4' . 34770 1 229 . 1 . 1 37 37 DC H5 H 1 5.024 0.001 2 1 . . . . A 37 DC H5 . 34770 1 230 . 1 . 1 37 37 DC H6 H 1 6.94 0.001 12 1 . . . . A 37 DC H6 . 34770 1 231 . 1 . 1 38 38 DG H1' H 1 5.619 0.001 4 1 . . . . A 38 DG H1' . 34770 1 232 . 1 . 1 38 38 DG H2' H 1 2.296 0 3 1 . . . . A 38 DG H2' . 34770 1 233 . 1 . 1 38 38 DG H2'' H 1 2.601 0.001 2 1 . . . . A 38 DG H2'' . 34770 1 234 . 1 . 1 38 38 DG H3' H 1 4.587 0 1 1 . . . . A 38 DG H3' . 34770 1 235 . 1 . 1 38 38 DG H4' H 1 4.213 0 1 1 . . . . A 38 DG H4' . 34770 1 236 . 1 . 1 38 38 DG H8 H 1 7.941 0 11 1 . . . . A 38 DG H8 . 34770 1 stop_ save_