data_36612 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36612 _Entry.Title ; NMR structure of a bimolecular parallel G-quadruplex formed by AAGGG repeats from pathogenic RFC1 gene ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-11-08 _Entry.Accession_date 2023-11-13 _Entry.Last_release_date 2023-11-13 _Entry.Original_release_date 2023-11-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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 Y. Wang Y. . . . 36612 2 P. Guo P. . . . 36612 3 D. Han D. . . . 36612 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'AAGGG repeats' . 36612 DNA . 36612 G-quadruplex . 36612 'RFC1 gene' . 36612 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36612 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 196 36612 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-12-12 . original BMRB . 36612 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8X1V 'BMRB Entry Tracking System' 36612 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36612 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38266156 _Citation.DOI 10.1093/nar/gkae032 _Citation.Full_citation . _Citation.Title ; Structural investigation of pathogenic RFC1 AAGGG pentanucleotide repeats reveals a role of G-quadruplex in dysregulated gene expression in CANVAS. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 52 _Citation.Journal_issue 5 _Citation.Journal_ASTM NARHAD _Citation.Journal_ISSN 0305-1048 _Citation.Journal_CSD 0389 _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 2698 _Citation.Page_last 2710 _Citation.Year 2024 _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 Yang Wang Y. . . . 36612 1 2 Junyan Wang J. . . . 36612 1 3 Zhenzhen Yan Z. . . . 36612 1 4 Jianing Hou J. . . . 36612 1 5 Liqi Wan L. . . . 36612 1 6 Yingquan Yang Y. . . . 36612 1 7 Yu Liu Y. . . . 36612 1 8 Jie Yi J. . . . 36612 1 9 Pei Guo P. . . . 36612 1 10 Da Han D. . . . 36612 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36612 _Assembly.ID 1 _Assembly.Name 'Parallel G-quadruplex formed by AAGGG repeats from pathogenic RFC1 gene' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 15238.072 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1_1 1 $entity_1 A A yes . . . A . . 36612 1 2 entity_1_2 1 $entity_1 B B yes . . . A . . 36612 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 DA 1 . A 1 DA . start . . 36612 1 . 1 1 10 DG 10 . A 10 DG . middle . . 36612 1 . 1 1 11 DA 11 . A 11 DA . middle . . 36612 1 . 1 1 12 DA 12 . A 12 DA . end . . 36612 1 . 1 1 2 DA 2 . A 2 DA . middle . . 36612 1 . 1 1 3 DG 3 . A 3 DG . middle . . 36612 1 . 1 1 4 DG 4 . A 4 DG . middle . . 36612 1 . 1 1 5 DG 5 . A 5 DG . middle . . 36612 1 . 1 1 6 DA 6 . A 6 DA . middle . . 36612 1 . 1 1 7 DA 7 . A 7 DA . middle . . 36612 1 . 1 1 8 DG 8 . A 8 DG . middle . . 36612 1 . 1 1 9 DG 9 . A 9 DG . middle . . 36612 1 . 2 1 1 DA 1 . B 13 DA . start . . 36612 1 . 2 1 10 DG 10 . B 22 DG . middle . . 36612 1 . 2 1 11 DA 11 . B 23 DA . middle . . 36612 1 . 2 1 12 DA 12 . B 24 DA . end . . 36612 1 . 2 1 2 DA 2 . B 14 DA . middle . . 36612 1 . 2 1 3 DG 3 . B 15 DG . middle . . 36612 1 . 2 1 4 DG 4 . B 16 DG . middle . . 36612 1 . 2 1 5 DG 5 . B 17 DG . middle . . 36612 1 . 2 1 6 DA 6 . B 18 DA . middle . . 36612 1 . 2 1 7 DA 7 . B 19 DA . middle . . 36612 1 . 2 1 8 DG 8 . B 20 DG . middle . . 36612 1 . 2 1 9 DG 9 . B 21 DG . middle . . 36612 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36612 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "DNA (5'-D(*AP*AP*GP*GP*GP*AP*AP*GP*GP*GP*AP*A)-3')" _Entity.Type polymer _Entity.Polymer_common_type DNA _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AAGGGAAGGGAA ; _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 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3809.518 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 DA . 36612 1 2 2 DA . 36612 1 3 3 DG . 36612 1 4 4 DG . 36612 1 5 5 DG . 36612 1 6 6 DA . 36612 1 7 7 DA . 36612 1 8 8 DG . 36612 1 9 9 DG . 36612 1 10 10 DG . 36612 1 11 11 DA . 36612 1 12 12 DA . 36612 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 . DA 1 1 36612 1 . DA 2 2 36612 1 . DG 3 3 36612 1 . DG 4 4 36612 1 . DG 5 5 36612 1 . DA 6 6 36612 1 . DA 7 7 36612 1 . DG 8 8 36612 1 . DG 9 9 36612 1 . DG 10 10 36612 1 . DA 11 11 36612 1 . DA 12 12 36612 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 36612 _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 . . . . . . . . . . . . . 36612 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 36612 _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' unidentified . . . . . . . . . . . . . . . 36612 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36612 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "0.9 mM DNA (5'-D(*AP*AP*GP*GP*GP*AP*AP*GP*GP*GP*AP*A)-3'), 1 mM sodium phosphate, 150 mM potassium chloride, 99.96% D2O" _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.96% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA (5'-D(*AP*AP*GP*GP*GP*AP*AP*GP*GP*GP*AP*A)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . DNA 0.9 . . mM . . . . 36612 1 2 'potassium chloride' 'natural abundance' . . . . . salt 150 . . mM . . . . 36612 1 3 'sodium phosphate' 'natural abundance' . . . . . buffer 1 . . mM . . . . 36612 1 4 D2O [U-2H] . . . . . solvent 99.96 . . % . . . . 36612 1 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 36612 _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' 150 . mM 36612 1 pH 7.0 . pH 36612 1 pressure 1 . atm 36612 1 temperature 298 . K 36612 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36612 _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' . . 36612 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36612 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36612 _Software.ID 2 _Software.Type . _Software.Name Amber _Software.Version . _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' . . 36612 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36612 2 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 36612 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36612 _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 . 600 . . . 36612 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36612 _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 1H-1H NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36612 1 2 '2D 1H-1H COSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36612 1 3 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36612 1 4 '2D 1H-13C HMBC' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36612 1 5 '2D 1H-15N HSQC' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36612 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 36612 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36612 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 36612 _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 1H-1H NOESY' 1 $sample_1 isotropic 36612 1 2 '2D 1H-1H COSY' 1 $sample_1 isotropic 36612 1 3 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36612 1 4 '2D 1H-13C HMBC' 1 $sample_1 isotropic 36612 1 5 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36612 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 DA H1' H 1 5.971 0.002 . 1 . . . . A 1 DA H1' . 36612 1 2 . 1 . 1 1 1 DA H2 H 1 7.674 0.002 . 1 . . . . A 1 DA H2 . 36612 1 3 . 1 . 1 1 1 DA H2' H 1 2.254 0.002 . 1 . . . . A 1 DA H2' . 36612 1 4 . 1 . 1 1 1 DA H2'' H 1 2.404 0.002 . 1 . . . . A 1 DA H2'' . 36612 1 5 . 1 . 1 1 1 DA H3' H 1 4.686 0.002 . 1 . . . . A 1 DA H3' . 36612 1 6 . 1 . 1 1 1 DA H4' H 1 3.985 0.002 . 1 . . . . A 1 DA H4' . 36612 1 7 . 1 . 1 1 1 DA H5' H 1 3.445 0.002 . 1 . . . . A 1 DA H5' . 36612 1 8 . 1 . 1 1 1 DA H5'' H 1 3.445 0.002 . 1 . . . . A 1 DA H5'' . 36612 1 9 . 1 . 1 1 1 DA H8 H 1 7.702 0.002 . 1 . . . . A 1 DA H8 . 36612 1 10 . 1 . 1 2 2 DA H1' H 1 5.778 0.002 . 1 . . . . A 2 DA H1' . 36612 1 11 . 1 . 1 2 2 DA H2 H 1 7.721 0.002 . 1 . . . . A 2 DA H2 . 36612 1 12 . 1 . 1 2 2 DA H2' H 1 2.692 0.002 . 1 . . . . A 2 DA H2' . 36612 1 13 . 1 . 1 2 2 DA H2'' H 1 2.692 0.002 . 1 . . . . A 2 DA H2'' . 36612 1 14 . 1 . 1 2 2 DA H3' H 1 4.925 0.002 . 1 . . . . A 2 DA H3' . 36612 1 15 . 1 . 1 2 2 DA H8 H 1 7.960 0.002 . 1 . . . . A 2 DA H8 . 36612 1 16 . 1 . 1 3 3 DG H1 H 1 11.679 0.002 . 1 . . . . A 3 DG H1 . 36612 1 17 . 1 . 1 3 3 DG H1' H 1 6.104 0.002 . 1 . . . . A 3 DG H1' . 36612 1 18 . 1 . 1 3 3 DG H2' H 1 2.767 0.002 . 1 . . . . A 3 DG H2' . 36612 1 19 . 1 . 1 3 3 DG H2'' H 1 2.986 0.002 . 1 . . . . A 3 DG H2'' . 36612 1 20 . 1 . 1 3 3 DG H3' H 1 5.038 0.002 . 1 . . . . A 3 DG H3' . 36612 1 21 . 1 . 1 3 3 DG H4' H 1 4.511 0.002 . 1 . . . . A 3 DG H4' . 36612 1 22 . 1 . 1 3 3 DG H5' H 1 4.172 0.002 . 1 . . . . A 3 DG H5' . 36612 1 23 . 1 . 1 3 3 DG H5'' H 1 4.172 0.002 . 1 . . . . A 3 DG H5'' . 36612 1 24 . 1 . 1 3 3 DG H8 H 1 8.002 0.002 . 1 . . . . A 3 DG H8 . 36612 1 25 . 1 . 1 4 4 DG H1 H 1 11.342 0.002 . 1 . . . . A 4 DG H1 . 36612 1 26 . 1 . 1 4 4 DG H1' H 1 6.045 0.002 . 1 . . . . A 4 DG H1' . 36612 1 27 . 1 . 1 4 4 DG H2' H 1 2.547 0.002 . 1 . . . . A 4 DG H2' . 36612 1 28 . 1 . 1 4 4 DG H2'' H 1 2.676 0.002 . 1 . . . . A 4 DG H2'' . 36612 1 29 . 1 . 1 4 4 DG H3' H 1 4.904 0.002 . 1 . . . . A 4 DG H3' . 36612 1 30 . 1 . 1 4 4 DG H4' H 1 4.460 0.002 . 1 . . . . A 4 DG H4' . 36612 1 31 . 1 . 1 4 4 DG H5' H 1 4.254 0.002 . 1 . . . . A 4 DG H5' . 36612 1 32 . 1 . 1 4 4 DG H5'' H 1 4.309 0.002 . 1 . . . . A 4 DG H5'' . 36612 1 33 . 1 . 1 4 4 DG H8 H 1 7.570 0.002 . 1 . . . . A 4 DG H8 . 36612 1 34 . 1 . 1 5 5 DG H1 H 1 11.176 0.002 . 1 . . . . A 5 DG H1 . 36612 1 35 . 1 . 1 5 5 DG H1' H 1 6.326 0.002 . 1 . . . . A 5 DG H1' . 36612 1 36 . 1 . 1 5 5 DG H2' H 1 2.608 0.002 . 1 . . . . A 5 DG H2' . 36612 1 37 . 1 . 1 5 5 DG H2'' H 1 2.542 0.002 . 1 . . . . A 5 DG H2'' . 36612 1 38 . 1 . 1 5 5 DG H3' H 1 4.979 0.002 . 1 . . . . A 5 DG H3' . 36612 1 39 . 1 . 1 5 5 DG H8 H 1 7.682 0.002 . 1 . . . . A 5 DG H8 . 36612 1 40 . 1 . 1 6 6 DA H1' H 1 6.386 0.002 . 1 . . . . A 6 DA H1' . 36612 1 41 . 1 . 1 6 6 DA H2 H 1 8.307 0.002 . 1 . . . . A 6 DA H2 . 36612 1 42 . 1 . 1 6 6 DA H2' H 1 2.781 0.002 . 1 . . . . A 6 DA H2' . 36612 1 43 . 1 . 1 6 6 DA H2'' H 1 2.781 0.002 . 1 . . . . A 6 DA H2'' . 36612 1 44 . 1 . 1 6 6 DA H3' H 1 4.965 0.002 . 1 . . . . A 6 DA H3' . 36612 1 45 . 1 . 1 6 6 DA H4' H 1 4.261 0.002 . 1 . . . . A 6 DA H4' . 36612 1 46 . 1 . 1 6 6 DA H8 H 1 8.466 0.002 . 1 . . . . A 6 DA H8 . 36612 1 47 . 1 . 1 7 7 DA H1' H 1 6.601 0.002 . 1 . . . . A 7 DA H1' . 36612 1 48 . 1 . 1 7 7 DA H2 H 1 8.246 0.002 . 1 . . . . A 7 DA H2 . 36612 1 49 . 1 . 1 7 7 DA H2' H 1 2.941 0.002 . 1 . . . . A 7 DA H2' . 36612 1 50 . 1 . 1 7 7 DA H2'' H 1 2.941 0.002 . 1 . . . . A 7 DA H2'' . 36612 1 51 . 1 . 1 7 7 DA H3' H 1 5.189 0.002 . 1 . . . . A 7 DA H3' . 36612 1 52 . 1 . 1 7 7 DA H4' H 1 4.622 0.002 . 1 . . . . A 7 DA H4' . 36612 1 53 . 1 . 1 7 7 DA H5' H 1 4.329 0.002 . 1 . . . . A 7 DA H5' . 36612 1 54 . 1 . 1 7 7 DA H5'' H 1 4.329 0.002 . 1 . . . . A 7 DA H5'' . 36612 1 55 . 1 . 1 7 7 DA H8 H 1 8.504 0.002 . 1 . . . . A 7 DA H8 . 36612 1 56 . 1 . 1 8 8 DG H1 H 1 11.324 0.002 . 1 . . . . A 8 DG H1 . 36612 1 57 . 1 . 1 8 8 DG H1' H 1 6.010 0.002 . 1 . . . . A 8 DG H1' . 36612 1 58 . 1 . 1 8 8 DG H2' H 1 2.397 0.002 . 1 . . . . A 8 DG H2' . 36612 1 59 . 1 . 1 8 8 DG H2'' H 1 2.868 0.002 . 1 . . . . A 8 DG H2'' . 36612 1 60 . 1 . 1 8 8 DG H3' H 1 4.912 0.002 . 1 . . . . A 8 DG H3' . 36612 1 61 . 1 . 1 8 8 DG H4' H 1 4.447 0.002 . 1 . . . . A 8 DG H4' . 36612 1 62 . 1 . 1 8 8 DG H5' H 1 3.801 0.002 . 1 . . . . A 8 DG H5' . 36612 1 63 . 1 . 1 8 8 DG H5'' H 1 4.136 0.002 . 1 . . . . A 8 DG H5'' . 36612 1 64 . 1 . 1 8 8 DG H8 H 1 7.853 0.002 . 1 . . . . A 8 DG H8 . 36612 1 65 . 1 . 1 9 9 DG H1 H 1 11.299 0.002 . 1 . . . . A 9 DG H1 . 36612 1 66 . 1 . 1 9 9 DG H1' H 1 5.970 0.002 . 1 . . . . A 9 DG H1' . 36612 1 67 . 1 . 1 9 9 DG H2' H 1 2.741 0.002 . 1 . . . . A 9 DG H2' . 36612 1 68 . 1 . 1 9 9 DG H2'' H 1 2.741 0.002 . 1 . . . . A 9 DG H2'' . 36612 1 69 . 1 . 1 9 9 DG H3' H 1 5.056 0.002 . 1 . . . . A 9 DG H3' . 36612 1 70 . 1 . 1 9 9 DG H4' H 1 4.519 0.002 . 1 . . . . A 9 DG H4' . 36612 1 71 . 1 . 1 9 9 DG H5' H 1 4.238 0.002 . 1 . . . . A 9 DG H5' . 36612 1 72 . 1 . 1 9 9 DG H5'' H 1 4.238 0.002 . 1 . . . . A 9 DG H5'' . 36612 1 73 . 1 . 1 9 9 DG H8 H 1 7.896 0.002 . 1 . . . . A 9 DG H8 . 36612 1 74 . 1 . 1 10 10 DG H1 H 1 10.801 0.002 . 1 . . . . A 10 DG H1 . 36612 1 75 . 1 . 1 10 10 DG H1' H 1 5.884 0.002 . 1 . . . . A 10 DG H1' . 36612 1 76 . 1 . 1 10 10 DG H2' H 1 2.408 0.002 . 1 . . . . A 10 DG H2' . 36612 1 77 . 1 . 1 10 10 DG H2'' H 1 2.629 0.002 . 1 . . . . A 10 DG H2'' . 36612 1 78 . 1 . 1 10 10 DG H3' H 1 4.957 0.002 . 1 . . . . A 10 DG H3' . 36612 1 79 . 1 . 1 10 10 DG H4' H 1 4.454 0.002 . 1 . . . . A 10 DG H4' . 36612 1 80 . 1 . 1 10 10 DG H8 H 1 7.590 0.002 . 1 . . . . A 10 DG H8 . 36612 1 81 . 1 . 1 11 11 DA H1' H 1 5.916 0.002 . 1 . . . . A 11 DA H1' . 36612 1 82 . 1 . 1 11 11 DA H2 H 1 7.308 0.002 . 1 . . . . A 11 DA H2 . 36612 1 83 . 1 . 1 11 11 DA H2' H 1 2.296 0.002 . 1 . . . . A 11 DA H2' . 36612 1 84 . 1 . 1 11 11 DA H2'' H 1 2.442 0.002 . 1 . . . . A 11 DA H2'' . 36612 1 85 . 1 . 1 11 11 DA H3' H 1 4.852 0.002 . 1 . . . . A 11 DA H3' . 36612 1 86 . 1 . 1 11 11 DA H4' H 1 4.280 0.002 . 1 . . . . A 11 DA H4' . 36612 1 87 . 1 . 1 11 11 DA H5' H 1 4.118 0.002 . 1 . . . . A 11 DA H5' . 36612 1 88 . 1 . 1 11 11 DA H5'' H 1 4.118 0.002 . 1 . . . . A 11 DA H5'' . 36612 1 89 . 1 . 1 11 11 DA H8 H 1 7.847 0.002 . 1 . . . . A 11 DA H8 . 36612 1 90 . 1 . 1 12 12 DA H1' H 1 5.996 0.002 . 1 . . . . A 12 DA H1' . 36612 1 91 . 1 . 1 12 12 DA H2 H 1 7.488 0.002 . 1 . . . . A 12 DA H2 . 36612 1 92 . 1 . 1 12 12 DA H2' H 1 2.447 0.002 . 1 . . . . A 12 DA H2' . 36612 1 93 . 1 . 1 12 12 DA H2'' H 1 2.299 0.002 . 1 . . . . A 12 DA H2'' . 36612 1 94 . 1 . 1 12 12 DA H3' H 1 4.556 0.002 . 1 . . . . A 12 DA H3' . 36612 1 95 . 1 . 1 12 12 DA H4' H 1 4.081 0.002 . 1 . . . . A 12 DA H4' . 36612 1 96 . 1 . 1 12 12 DA H5' H 1 4.006 0.002 . 1 . . . . A 12 DA H5' . 36612 1 97 . 1 . 1 12 12 DA H5'' H 1 4.006 0.002 . 1 . . . . A 12 DA H5'' . 36612 1 98 . 1 . 1 12 12 DA H8 H 1 8.021 0.002 . 1 . . . . A 12 DA H8 . 36612 1 99 . 2 . 1 1 1 DA H1' H 1 5.971 0.002 . 1 . . . . B 13 DA H1' . 36612 1 100 . 2 . 1 1 1 DA H2 H 1 7.674 0.002 . 1 . . . . B 13 DA H2 . 36612 1 101 . 2 . 1 1 1 DA H2' H 1 2.254 0.002 . 1 . . . . B 13 DA H2' . 36612 1 102 . 2 . 1 1 1 DA H2'' H 1 2.404 0.002 . 1 . . . . B 13 DA H2'' . 36612 1 103 . 2 . 1 1 1 DA H3' H 1 4.686 0.002 . 1 . . . . B 13 DA H3' . 36612 1 104 . 2 . 1 1 1 DA H4' H 1 3.985 0.002 . 1 . . . . B 13 DA H4' . 36612 1 105 . 2 . 1 1 1 DA H5' H 1 3.445 0.002 . 1 . . . . B 13 DA H5' . 36612 1 106 . 2 . 1 1 1 DA H5'' H 1 3.445 0.002 . 1 . . . . B 13 DA H5'' . 36612 1 107 . 2 . 1 1 1 DA H8 H 1 7.702 0.002 . 1 . . . . B 13 DA H8 . 36612 1 108 . 2 . 1 2 2 DA H1' H 1 5.778 0.002 . 1 . . . . B 14 DA H1' . 36612 1 109 . 2 . 1 2 2 DA H2 H 1 7.721 0.002 . 1 . . . . B 14 DA H2 . 36612 1 110 . 2 . 1 2 2 DA H2' H 1 2.692 0.002 . 1 . . . . B 14 DA H2' . 36612 1 111 . 2 . 1 2 2 DA H2'' H 1 2.692 0.002 . 1 . . . . B 14 DA H2'' . 36612 1 112 . 2 . 1 2 2 DA H3' H 1 4.925 0.002 . 1 . . . . B 14 DA H3' . 36612 1 113 . 2 . 1 2 2 DA H8 H 1 7.960 0.002 . 1 . . . . B 14 DA H8 . 36612 1 114 . 2 . 1 3 3 DG H1 H 1 11.679 0.002 . 1 . . . . B 15 DG H1 . 36612 1 115 . 2 . 1 3 3 DG H1' H 1 6.104 0.002 . 1 . . . . B 15 DG H1' . 36612 1 116 . 2 . 1 3 3 DG H2' H 1 2.767 0.002 . 1 . . . . B 15 DG H2' . 36612 1 117 . 2 . 1 3 3 DG H2'' H 1 2.986 0.002 . 1 . . . . B 15 DG H2'' . 36612 1 118 . 2 . 1 3 3 DG H3' H 1 5.038 0.002 . 1 . . . . B 15 DG H3' . 36612 1 119 . 2 . 1 3 3 DG H4' H 1 4.511 0.002 . 1 . . . . B 15 DG H4' . 36612 1 120 . 2 . 1 3 3 DG H5' H 1 4.172 0.002 . 1 . . . . B 15 DG H5' . 36612 1 121 . 2 . 1 3 3 DG H5'' H 1 4.172 0.002 . 1 . . . . B 15 DG H5'' . 36612 1 122 . 2 . 1 3 3 DG H8 H 1 8.002 0.002 . 1 . . . . B 15 DG H8 . 36612 1 123 . 2 . 1 4 4 DG H1 H 1 11.342 0.002 . 1 . . . . B 16 DG H1 . 36612 1 124 . 2 . 1 4 4 DG H1' H 1 6.045 0.002 . 1 . . . . B 16 DG H1' . 36612 1 125 . 2 . 1 4 4 DG H2' H 1 2.547 0.002 . 1 . . . . B 16 DG H2' . 36612 1 126 . 2 . 1 4 4 DG H2'' H 1 2.676 0.002 . 1 . . . . B 16 DG H2'' . 36612 1 127 . 2 . 1 4 4 DG H3' H 1 4.904 0.002 . 1 . . . . B 16 DG H3' . 36612 1 128 . 2 . 1 4 4 DG H4' H 1 4.460 0.002 . 1 . . . . B 16 DG H4' . 36612 1 129 . 2 . 1 4 4 DG H5' H 1 4.254 0.002 . 1 . . . . B 16 DG H5' . 36612 1 130 . 2 . 1 4 4 DG H5'' H 1 4.309 0.002 . 1 . . . . B 16 DG H5'' . 36612 1 131 . 2 . 1 4 4 DG H8 H 1 7.570 0.002 . 1 . . . . B 16 DG H8 . 36612 1 132 . 2 . 1 5 5 DG H1 H 1 11.176 0.002 . 1 . . . . B 17 DG H1 . 36612 1 133 . 2 . 1 5 5 DG H1' H 1 6.326 0.002 . 1 . . . . B 17 DG H1' . 36612 1 134 . 2 . 1 5 5 DG H2' H 1 2.608 0.002 . 1 . . . . B 17 DG H2' . 36612 1 135 . 2 . 1 5 5 DG H2'' H 1 2.542 0.002 . 1 . . . . B 17 DG H2'' . 36612 1 136 . 2 . 1 5 5 DG H3' H 1 4.979 0.002 . 1 . . . . B 17 DG H3' . 36612 1 137 . 2 . 1 5 5 DG H8 H 1 7.682 0.002 . 1 . . . . B 17 DG H8 . 36612 1 138 . 2 . 1 6 6 DA H1' H 1 6.386 0.002 . 1 . . . . B 18 DA H1' . 36612 1 139 . 2 . 1 6 6 DA H2 H 1 8.307 0.002 . 1 . . . . B 18 DA H2 . 36612 1 140 . 2 . 1 6 6 DA H2' H 1 2.781 0.002 . 1 . . . . B 18 DA H2' . 36612 1 141 . 2 . 1 6 6 DA H2'' H 1 2.781 0.002 . 1 . . . . B 18 DA H2'' . 36612 1 142 . 2 . 1 6 6 DA H3' H 1 4.965 0.002 . 1 . . . . B 18 DA H3' . 36612 1 143 . 2 . 1 6 6 DA H4' H 1 4.261 0.002 . 1 . . . . B 18 DA H4' . 36612 1 144 . 2 . 1 6 6 DA H8 H 1 8.466 0.002 . 1 . . . . B 18 DA H8 . 36612 1 145 . 2 . 1 7 7 DA H1' H 1 6.601 0.002 . 1 . . . . B 19 DA H1' . 36612 1 146 . 2 . 1 7 7 DA H2 H 1 8.246 0.002 . 1 . . . . B 19 DA H2 . 36612 1 147 . 2 . 1 7 7 DA H2' H 1 2.941 0.002 . 1 . . . . B 19 DA H2' . 36612 1 148 . 2 . 1 7 7 DA H2'' H 1 2.941 0.002 . 1 . . . . B 19 DA H2'' . 36612 1 149 . 2 . 1 7 7 DA H3' H 1 5.189 0.002 . 1 . . . . B 19 DA H3' . 36612 1 150 . 2 . 1 7 7 DA H4' H 1 4.622 0.002 . 1 . . . . B 19 DA H4' . 36612 1 151 . 2 . 1 7 7 DA H5' H 1 4.329 0.002 . 1 . . . . B 19 DA H5' . 36612 1 152 . 2 . 1 7 7 DA H5'' H 1 4.329 0.002 . 1 . . . . B 19 DA H5'' . 36612 1 153 . 2 . 1 7 7 DA H8 H 1 8.504 0.002 . 1 . . . . B 19 DA H8 . 36612 1 154 . 2 . 1 8 8 DG H1 H 1 11.324 0.002 . 1 . . . . B 20 DG H1 . 36612 1 155 . 2 . 1 8 8 DG H1' H 1 6.010 0.002 . 1 . . . . B 20 DG H1' . 36612 1 156 . 2 . 1 8 8 DG H2' H 1 2.397 0.002 . 1 . . . . B 20 DG H2' . 36612 1 157 . 2 . 1 8 8 DG H2'' H 1 2.868 0.002 . 1 . . . . B 20 DG H2'' . 36612 1 158 . 2 . 1 8 8 DG H3' H 1 4.912 0.002 . 1 . . . . B 20 DG H3' . 36612 1 159 . 2 . 1 8 8 DG H4' H 1 4.447 0.002 . 1 . . . . B 20 DG H4' . 36612 1 160 . 2 . 1 8 8 DG H5' H 1 3.801 0.002 . 1 . . . . B 20 DG H5' . 36612 1 161 . 2 . 1 8 8 DG H5'' H 1 4.136 0.002 . 1 . . . . B 20 DG H5'' . 36612 1 162 . 2 . 1 8 8 DG H8 H 1 7.853 0.002 . 1 . . . . B 20 DG H8 . 36612 1 163 . 2 . 1 9 9 DG H1 H 1 11.299 0.002 . 1 . . . . B 21 DG H1 . 36612 1 164 . 2 . 1 9 9 DG H1' H 1 5.970 0.002 . 1 . . . . B 21 DG H1' . 36612 1 165 . 2 . 1 9 9 DG H2' H 1 2.741 0.002 . 1 . . . . B 21 DG H2' . 36612 1 166 . 2 . 1 9 9 DG H2'' H 1 2.741 0.002 . 1 . . . . B 21 DG H2'' . 36612 1 167 . 2 . 1 9 9 DG H3' H 1 5.056 0.002 . 1 . . . . B 21 DG H3' . 36612 1 168 . 2 . 1 9 9 DG H4' H 1 4.519 0.002 . 1 . . . . B 21 DG H4' . 36612 1 169 . 2 . 1 9 9 DG H5' H 1 4.238 0.002 . 1 . . . . B 21 DG H5' . 36612 1 170 . 2 . 1 9 9 DG H5'' H 1 4.238 0.002 . 1 . . . . B 21 DG H5'' . 36612 1 171 . 2 . 1 9 9 DG H8 H 1 7.896 0.002 . 1 . . . . B 21 DG H8 . 36612 1 172 . 2 . 1 10 10 DG H1 H 1 10.801 0.002 . 1 . . . . B 22 DG H1 . 36612 1 173 . 2 . 1 10 10 DG H1' H 1 5.884 0.002 . 1 . . . . B 22 DG H1' . 36612 1 174 . 2 . 1 10 10 DG H2' H 1 2.408 0.002 . 1 . . . . B 22 DG H2' . 36612 1 175 . 2 . 1 10 10 DG H2'' H 1 2.629 0.002 . 1 . . . . B 22 DG H2'' . 36612 1 176 . 2 . 1 10 10 DG H3' H 1 4.957 0.002 . 1 . . . . B 22 DG H3' . 36612 1 177 . 2 . 1 10 10 DG H4' H 1 4.454 0.002 . 1 . . . . B 22 DG H4' . 36612 1 178 . 2 . 1 10 10 DG H8 H 1 7.590 0.002 . 1 . . . . B 22 DG H8 . 36612 1 179 . 2 . 1 11 11 DA H1' H 1 5.916 0.002 . 1 . . . . B 23 DA H1' . 36612 1 180 . 2 . 1 11 11 DA H2 H 1 7.308 0.002 . 1 . . . . B 23 DA H2 . 36612 1 181 . 2 . 1 11 11 DA H2' H 1 2.296 0.002 . 1 . . . . B 23 DA H2' . 36612 1 182 . 2 . 1 11 11 DA H2'' H 1 2.442 0.002 . 1 . . . . B 23 DA H2'' . 36612 1 183 . 2 . 1 11 11 DA H3' H 1 4.852 0.002 . 1 . . . . B 23 DA H3' . 36612 1 184 . 2 . 1 11 11 DA H4' H 1 4.280 0.002 . 1 . . . . B 23 DA H4' . 36612 1 185 . 2 . 1 11 11 DA H5' H 1 4.118 0.002 . 1 . . . . B 23 DA H5' . 36612 1 186 . 2 . 1 11 11 DA H5'' H 1 4.118 0.002 . 1 . . . . B 23 DA H5'' . 36612 1 187 . 2 . 1 11 11 DA H8 H 1 7.847 0.002 . 1 . . . . B 23 DA H8 . 36612 1 188 . 2 . 1 12 12 DA H1' H 1 5.996 0.002 . 1 . . . . B 24 DA H1' . 36612 1 189 . 2 . 1 12 12 DA H2 H 1 7.488 0.002 . 1 . . . . B 24 DA H2 . 36612 1 190 . 2 . 1 12 12 DA H2' H 1 2.447 0.002 . 1 . . . . B 24 DA H2' . 36612 1 191 . 2 . 1 12 12 DA H2'' H 1 2.299 0.002 . 1 . . . . B 24 DA H2'' . 36612 1 192 . 2 . 1 12 12 DA H3' H 1 4.556 0.002 . 1 . . . . B 24 DA H3' . 36612 1 193 . 2 . 1 12 12 DA H4' H 1 4.081 0.002 . 1 . . . . B 24 DA H4' . 36612 1 194 . 2 . 1 12 12 DA H5' H 1 4.006 0.002 . 1 . . . . B 24 DA H5' . 36612 1 195 . 2 . 1 12 12 DA H5'' H 1 4.006 0.002 . 1 . . . . B 24 DA H5'' . 36612 1 196 . 2 . 1 12 12 DA H8 H 1 8.021 0.002 . 1 . . . . B 24 DA H8 . 36612 1 stop_ save_