data_34524 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34524 _Entry.Title ; Structure of a parallel c-Myc modified with 3' duplex stem-loop overhang ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-30 _Entry.Accession_date 2020-06-30 _Entry.Last_release_date 2020-07-08 _Entry.Original_release_date 2020-07-08 _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 Y. Vianney Y. M. . . 34524 2 K. Weisz K. . . . 34524 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34524 Duplex . 34524 G-quadruplex . 34524 'Quadruplex-Duplex Junction' . 34524 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34524 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 34 34524 '1H chemical shifts' 251 34524 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 . . 2021-09-09 2020-06-30 update BMRB 'update entry citation' 34524 1 . . 2020-10-01 2020-06-30 original author 'original release' 34524 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6ZL2 'BMRB Entry Tracking System' 34524 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34524 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32975874 _Citation.DOI 10.1002/chem.202003540 _Citation.Full_citation . _Citation.Title ; Quadruplex-Duplex Junction: A High-Affinity Binding Site for Indoloquinoline Ligands ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full . _Citation.Journal_volume 26 _Citation.Journal_issue 70 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 16910 _Citation.Page_last 16922 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Y. Vianney Y. M. . . 34524 1 2 P. Preckwinkel P. . . . 34524 1 3 S. Mohr S. . . . 34524 1 4 K. Weisz K. . . . 34524 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34524 _Assembly.ID 1 _Assembly.Name 'DNA (36-MER)' _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 . . . . . . 34524 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34524 _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 ; TGAGGGTGGGTAGGGTGGGC TAGTCATTTTGACTAG ; _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 11315.241 _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 . DT . 34524 1 2 . DG . 34524 1 3 . DA . 34524 1 4 . DG . 34524 1 5 . DG . 34524 1 6 . DG . 34524 1 7 . DT . 34524 1 8 . DG . 34524 1 9 . DG . 34524 1 10 . DG . 34524 1 11 . DT . 34524 1 12 . DA . 34524 1 13 . DG . 34524 1 14 . DG . 34524 1 15 . DG . 34524 1 16 . DT . 34524 1 17 . DG . 34524 1 18 . DG . 34524 1 19 . DG . 34524 1 20 . DC . 34524 1 21 . DT . 34524 1 22 . DA . 34524 1 23 . DG . 34524 1 24 . DT . 34524 1 25 . DC . 34524 1 26 . DA . 34524 1 27 . DT . 34524 1 28 . DT . 34524 1 29 . DT . 34524 1 30 . DT . 34524 1 31 . DG . 34524 1 32 . DA . 34524 1 33 . DC . 34524 1 34 . DT . 34524 1 35 . DA . 34524 1 36 . DG . 34524 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DT 1 1 34524 1 . DG 2 2 34524 1 . DA 3 3 34524 1 . DG 4 4 34524 1 . DG 5 5 34524 1 . DG 6 6 34524 1 . DT 7 7 34524 1 . DG 8 8 34524 1 . DG 9 9 34524 1 . DG 10 10 34524 1 . DT 11 11 34524 1 . DA 12 12 34524 1 . DG 13 13 34524 1 . DG 14 14 34524 1 . DG 15 15 34524 1 . DT 16 16 34524 1 . DG 17 17 34524 1 . DG 18 18 34524 1 . DG 19 19 34524 1 . DC 20 20 34524 1 . DT 21 21 34524 1 . DA 22 22 34524 1 . DG 23 23 34524 1 . DT 24 24 34524 1 . DC 25 25 34524 1 . DA 26 26 34524 1 . DT 27 27 34524 1 . DT 28 28 34524 1 . DT 29 29 34524 1 . DT 30 30 34524 1 . DG 31 31 34524 1 . DA 32 32 34524 1 . DC 33 33 34524 1 . DT 34 34 34524 1 . DA 35 35 34524 1 . DG 36 36 34524 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 34524 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 34524 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 34524 _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' . . . . . . . . . . . . . . . . 34524 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34524 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM 0 Nucleic acid, 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 'Nucleic acid' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34524 1 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 34524 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34524 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM 0 Nucleic acid, 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 'Nucleic acid' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34524 2 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 34524 2 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 34524 _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' 10 . mM 34524 1 pH 7.0 . pH 34524 1 pressure 1 . atm 34524 1 temperature 293 . K 34524 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 34524 _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' 10 . mM 34524 2 pH 7.0 . pH 34524 2 pressure 1 . atm 34524 2 temperature 293 . K 34524 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34524 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'G.W. Vuister, R.H. Fogh' . . 34524 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34524 1 'data analysis' . 34524 1 'peak picking' . 34524 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34524 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.52 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34524 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34524 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34524 _Software.ID 3 _Software.Type . _Software.Name Amber _Software.Version 16 _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' . . 34524 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34524 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 34524 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _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 34524 _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' . 600 . . . 34524 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 34524 _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-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34524 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34524 1 3 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34524 1 4 '2D DQF-COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34524 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 34524 _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 C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.25144953 . . . . . 34524 1 H 1 water protons . . . . ppm 4.84 internal direct 1.0 . . . . . 34524 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 34524 _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 '2D 1H-1H NOESY = 300 ms and 80 ms mixing time' _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-13C HSQC aromatic' . . . 34524 1 2 '2D 1H-1H NOESY' . . . 34524 1 3 '2D DQF-COSY' . . . 34524 1 4 '2D DQF-COSY' . . . 34524 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 DT H1' H 1 5.757 0.004 . 1 . . 620 . A 1 DT H1' . 34524 1 2 . 1 . 1 1 1 DT H2' H 1 1.575 0.002 . 1 . . 692 . A 1 DT H2' . 34524 1 3 . 1 . 1 1 1 DT H2'' H 1 2.031 0.001 . 1 . . 691 . A 1 DT H2'' . 34524 1 4 . 1 . 1 1 1 DT H3' H 1 4.410 0.003 . 1 . . 774 . A 1 DT H3' . 34524 1 5 . 1 . 1 1 1 DT H6 H 1 7.205 0.001 . 1 . . 621 . A 1 DT H6 . 34524 1 6 . 1 . 1 1 1 DT H71 H 1 1.642 0.002 . 1 . . 693 . A 1 DT H71 . 34524 1 7 . 1 . 1 1 1 DT H72 H 1 1.642 0.002 . 1 . . 693 . A 1 DT H72 . 34524 1 8 . 1 . 1 1 1 DT H73 H 1 1.642 0.002 . 1 . . 693 . A 1 DT H73 . 34524 1 9 . 1 . 1 1 1 DT C6 C 13 139.489 . . 1 . . 1718 . A 1 DT C6 . 34524 1 10 . 1 . 1 2 2 DG H1' H 1 5.566 0.002 . 1 . . 618 . A 2 DG H1' . 34524 1 11 . 1 . 1 2 2 DG H2' H 1 2.411 0.005 . 1 . . 690 . A 2 DG H2' . 34524 1 12 . 1 . 1 2 2 DG H2'' H 1 2.360 0.0 . 1 . . 689 . A 2 DG H2'' . 34524 1 13 . 1 . 1 2 2 DG H3' H 1 4.706 0.002 . 1 . . 772 . A 2 DG H3' . 34524 1 14 . 1 . 1 2 2 DG H8 H 1 7.610 0.001 . 1 . . 619 . A 2 DG H8 . 34524 1 15 . 1 . 1 2 2 DG C8 C 13 139.153 . . 1 . . 1711 . A 2 DG C8 . 34524 1 16 . 1 . 1 3 3 DA H1' H 1 5.822 0.002 . 1 . . 616 . A 3 DA H1' . 34524 1 17 . 1 . 1 3 3 DA H2 H 1 7.728 0.0 . 1 . . 830 . A 3 DA H2 . 34524 1 18 . 1 . 1 3 3 DA H2' H 1 2.468 0.002 . 1 . . 688 . A 3 DA H2' . 34524 1 19 . 1 . 1 3 3 DA H2'' H 1 2.583 0.001 . 1 . . 687 . A 3 DA H2'' . 34524 1 20 . 1 . 1 3 3 DA H3' H 1 4.856 . . 1 . . 773 . A 3 DA H3' . 34524 1 21 . 1 . 1 3 3 DA H8 H 1 7.994 0.001 . 1 . . 617 . A 3 DA H8 . 34524 1 22 . 1 . 1 3 3 DA C8 C 13 141.461 . . 1 . . 1696 . A 3 DA C8 . 34524 1 23 . 1 . 1 4 4 DG H1 H 1 11.615 0.002 . 1 . . 769 . A 4 DG H1 . 34524 1 24 . 1 . 1 4 4 DG H1' H 1 6.031 0.001 . 1 . . 671 . A 4 DG H1' . 34524 1 25 . 1 . 1 4 4 DG H2' H 1 2.706 0.001 . 1 . . 746 . A 4 DG H2' . 34524 1 26 . 1 . 1 4 4 DG H2'' H 1 2.955 0.003 . 1 . . 747 . A 4 DG H2'' . 34524 1 27 . 1 . 1 4 4 DG H3' H 1 4.976 . . 1 . . 791 . A 4 DG H3' . 34524 1 28 . 1 . 1 4 4 DG H8 H 1 7.961 0.001 . 1 . . 615 . A 4 DG H8 . 34524 1 29 . 1 . 1 5 5 DG H1 H 1 11.223 0.002 . 1 . . 770 . A 5 DG H1 . 34524 1 30 . 1 . 1 5 5 DG H1' H 1 6.081 0.002 . 1 . . 673 . A 5 DG H1' . 34524 1 31 . 1 . 1 5 5 DG H2' H 1 2.442 0.004 . 1 . . 751 . A 5 DG H2' . 34524 1 32 . 1 . 1 5 5 DG H2'' H 1 2.793 0.002 . 1 . . 750 . A 5 DG H2'' . 34524 1 33 . 1 . 1 5 5 DG H3' H 1 4.926 . . 1 . . 792 . A 5 DG H3' . 34524 1 34 . 1 . 1 5 5 DG H8 H 1 7.577 0.001 . 1 . . 672 . A 5 DG H8 . 34524 1 35 . 1 . 1 5 5 DG C8 C 13 137.596 . . 1 . . 1714 . A 5 DG C8 . 34524 1 36 . 1 . 1 6 6 DG H1 H 1 10.814 0.007 . 1 . . 771 . A 6 DG H1 . 34524 1 37 . 1 . 1 6 6 DG H1' H 1 6.184 0.003 . 1 . . 675 . A 6 DG H1' . 34524 1 38 . 1 . 1 6 6 DG H2' H 1 2.614 0.002 . 1 . . 752 . A 6 DG H2' . 34524 1 39 . 1 . 1 6 6 DG H2'' H 1 2.540 0.004 . 1 . . 753 . A 6 DG H2'' . 34524 1 40 . 1 . 1 6 6 DG H3' H 1 5.089 0.001 . 1 . . 793 . A 6 DG H3' . 34524 1 41 . 1 . 1 6 6 DG H8 H 1 7.540 0.001 . 1 . . 674 . A 6 DG H8 . 34524 1 42 . 1 . 1 6 6 DG C8 C 13 137.504 . . 1 . . 1712 . A 6 DG C8 . 34524 1 43 . 1 . 1 7 7 DT H1' H 1 6.522 0.001 . 1 . . 737 . A 7 DT H1' . 34524 1 44 . 1 . 1 7 7 DT H2' H 1 2.469 0.002 . 1 . . 743 . A 7 DT H2' . 34524 1 45 . 1 . 1 7 7 DT H2'' H 1 2.663 0.0 . 1 . . 740 . A 7 DT H2'' . 34524 1 46 . 1 . 1 7 7 DT H3' H 1 5.107 0.002 . 1 . . 801 . A 7 DT H3' . 34524 1 47 . 1 . 1 7 7 DT H4' H 1 4.601 . . 1 . . 810 . A 7 DT H4' . 34524 1 48 . 1 . 1 7 7 DT H6 H 1 7.850 0.001 . 1 . . 736 . A 7 DT H6 . 34524 1 49 . 1 . 1 7 7 DT H71 H 1 1.982 . . 1 . . 843 . A 7 DT H71 . 34524 1 50 . 1 . 1 7 7 DT H72 H 1 1.982 . . 1 . . 843 . A 7 DT H72 . 34524 1 51 . 1 . 1 7 7 DT H73 H 1 1.982 . . 1 . . 843 . A 7 DT H73 . 34524 1 52 . 1 . 1 7 7 DT C6 C 13 139.890 . . 1 . . 1698 . A 7 DT C6 . 34524 1 53 . 1 . 1 8 8 DG H1 H 1 11.612 0.002 . 1 . . 763 . A 8 DG H1 . 34524 1 54 . 1 . 1 8 8 DG H1' H 1 6.133 0.004 . 1 . . 684 . A 8 DG H1' . 34524 1 55 . 1 . 1 8 8 DG H2' H 1 2.489 0.001 . 1 . . 749 . A 8 DG H2' . 34524 1 56 . 1 . 1 8 8 DG H2'' H 1 2.900 0.002 . 1 . . 748 . A 8 DG H2'' . 34524 1 57 . 1 . 1 8 8 DG H3' H 1 5.057 . . 1 . . 803 . A 8 DG H3' . 34524 1 58 . 1 . 1 8 8 DG H8 H 1 7.962 0.0 . 1 . . 683 . A 8 DG H8 . 34524 1 59 . 1 . 1 9 9 DG H1 H 1 11.460 0.002 . 1 . . 764 . A 9 DG H1 . 34524 1 60 . 1 . 1 9 9 DG H1' H 1 6.173 0.001 . 1 . . 754 . A 9 DG H1' . 34524 1 61 . 1 . 1 9 9 DG H2' H 1 2.630 0.003 . 1 . . 759 . A 9 DG H2' . 34524 1 62 . 1 . 1 9 9 DG H2'' H 1 2.864 0.003 . 1 . . 755 . A 9 DG H2'' . 34524 1 63 . 1 . 1 9 9 DG H3' H 1 5.026 . . 1 . . 804 . A 9 DG H3' . 34524 1 64 . 1 . 1 9 9 DG H8 H 1 7.773 0.004 . 1 . . 686 . A 9 DG H8 . 34524 1 65 . 1 . 1 9 9 DG C8 C 13 138.145 . . 1 . . 1705 . A 9 DG C8 . 34524 1 66 . 1 . 1 10 10 DG H1 H 1 11.309 0.002 . 1 . . 765 . A 10 DG H1 . 34524 1 67 . 1 . 1 10 10 DG H1' H 1 6.358 0.002 . 1 . . 608 . A 10 DG H1' . 34524 1 68 . 1 . 1 10 10 DG H2' H 1 2.674 0.001 . 1 . . 676 . A 10 DG H2' . 34524 1 69 . 1 . 1 10 10 DG H2'' H 1 2.555 0.0 . 1 . . 677 . A 10 DG H2'' . 34524 1 70 . 1 . 1 10 10 DG H3' H 1 5.026 0.002 . 1 . . 802 . A 10 DG H3' . 34524 1 71 . 1 . 1 10 10 DG H4' H 1 4.462 . . 1 . . 813 . A 10 DG H4' . 34524 1 72 . 1 . 1 10 10 DG H8 H 1 7.791 0.002 . 1 . . 614 . A 10 DG H8 . 34524 1 73 . 1 . 1 10 10 DG C8 C 13 138.299 . . 1 . . 1707 . A 10 DG C8 . 34524 1 74 . 1 . 1 11 11 DT H1' H 1 6.254 0.003 . 1 . . 786 . A 11 DT H1' . 34524 1 75 . 1 . 1 11 11 DT H2' H 1 2.232 0.003 . 1 . . 732 . A 11 DT H2' . 34524 1 76 . 1 . 1 11 11 DT H2'' H 1 2.466 0.002 . 1 . . 731 . A 11 DT H2'' . 34524 1 77 . 1 . 1 11 11 DT H3' H 1 4.764 0.0 . 1 . . 787 . A 11 DT H3' . 34524 1 78 . 1 . 1 11 11 DT H6 H 1 7.670 0.001 . 1 . . 730 . A 11 DT H6 . 34524 1 79 . 1 . 1 11 11 DT H71 H 1 1.945 0.002 . 1 . . 733 . A 11 DT H71 . 34524 1 80 . 1 . 1 11 11 DT H72 H 1 1.945 0.002 . 1 . . 733 . A 11 DT H72 . 34524 1 81 . 1 . 1 11 11 DT H73 H 1 1.945 0.002 . 1 . . 733 . A 11 DT H73 . 34524 1 82 . 1 . 1 11 11 DT C6 C 13 140.110 . . 1 . . 1710 . A 11 DT C6 . 34524 1 83 . 1 . 1 12 12 DA H1' H 1 6.657 0.003 . 1 . . 610 . A 12 DA H1' . 34524 1 84 . 1 . 1 12 12 DA H2 H 1 8.336 0.001 . 1 . . 609 . A 12 DA H2 . 34524 1 85 . 1 . 1 12 12 DA H2' H 1 3.041 0.007 . 1 . . 735 . A 12 DA H2' . 34524 1 86 . 1 . 1 12 12 DA H2'' H 1 2.951 0.003 . 1 . . 734 . A 12 DA H2'' . 34524 1 87 . 1 . 1 12 12 DA H3' H 1 5.149 0.001 . 1 . . 815 . A 12 DA H3' . 34524 1 88 . 1 . 1 12 12 DA H8 H 1 8.531 0.001 . 1 . . 611 . A 12 DA H8 . 34524 1 89 . 1 . 1 12 12 DA C8 C 13 143.180 . . 1 . . 1691 . A 12 DA C8 . 34524 1 90 . 1 . 1 13 13 DG H1 H 1 11.830 0.001 . 1 . . 768 . A 13 DG H1 . 34524 1 91 . 1 . 1 13 13 DG H1' H 1 6.167 0.002 . 1 . . 613 . A 13 DG H1' . 34524 1 92 . 1 . 1 13 13 DG H2' H 1 2.661 0.003 . 1 . . 744 . A 13 DG H2' . 34524 1 93 . 1 . 1 13 13 DG H2'' H 1 2.955 0.003 . 1 . . 745 . A 13 DG H2'' . 34524 1 94 . 1 . 1 13 13 DG H3' H 1 5.012 0.001 . 1 . . 797 . A 13 DG H3' . 34524 1 95 . 1 . 1 13 13 DG H8 H 1 8.081 0.002 . 1 . . 612 . A 13 DG H8 . 34524 1 96 . 1 . 1 13 13 DG C8 C 13 138.423 . . 1 . . 1700 . A 13 DG C8 . 34524 1 97 . 1 . 1 14 14 DG H1 H 1 11.250 0.002 . 1 . . 767 . A 14 DG H1 . 34524 1 98 . 1 . 1 14 14 DG H1' H 1 6.234 0.0 . 1 . . 756 . A 14 DG H1' . 34524 1 99 . 1 . 1 14 14 DG H2' H 1 2.669 0.001 . 1 . . 758 . A 14 DG H2' . 34524 1 100 . 1 . 1 14 14 DG H2'' H 1 2.986 0.002 . 1 . . 757 . A 14 DG H2'' . 34524 1 101 . 1 . 1 14 14 DG H3' H 1 5.020 . . 1 . . 799 . A 14 DG H3' . 34524 1 102 . 1 . 1 14 14 DG H8 H 1 7.803 0.001 . 1 . . 685 . A 14 DG H8 . 34524 1 103 . 1 . 1 14 14 DG C8 C 13 137.863 . . 1 . . 1703 . A 14 DG C8 . 34524 1 104 . 1 . 1 15 15 DG H1 H 1 11.119 0.001 . 1 . . 766 . A 15 DG H1 . 34524 1 105 . 1 . 1 15 15 DG H1' H 1 6.409 0.001 . 1 . . 680 . A 15 DG H1' . 34524 1 106 . 1 . 1 15 15 DG H2' H 1 2.651 0.001 . 1 . . 679 . A 15 DG H2' . 34524 1 107 . 1 . 1 15 15 DG H2'' H 1 2.555 0.002 . 1 . . 678 . A 15 DG H2'' . 34524 1 108 . 1 . 1 15 15 DG H3' H 1 5.117 0.004 . 1 . . 798 . A 15 DG H3' . 34524 1 109 . 1 . 1 15 15 DG H4' H 1 4.593 . . 1 . . 812 . A 15 DG H4' . 34524 1 110 . 1 . 1 15 15 DG H8 H 1 7.788 0.001 . 1 . . 681 . A 15 DG H8 . 34524 1 111 . 1 . 1 15 15 DG C8 C 13 138.289 . . 1 . . 1706 . A 15 DG C8 . 34524 1 112 . 1 . 1 16 16 DT H1' H 1 6.505 0.001 . 1 . . 739 . A 16 DT H1' . 34524 1 113 . 1 . 1 16 16 DT H2' H 1 2.441 0.002 . 1 . . 742 . A 16 DT H2' . 34524 1 114 . 1 . 1 16 16 DT H2'' H 1 2.635 . . 1 . . 741 . A 16 DT H2'' . 34524 1 115 . 1 . 1 16 16 DT H3' H 1 5.059 0.0 . 1 . . 800 . A 16 DT H3' . 34524 1 116 . 1 . 1 16 16 DT H4' H 1 4.533 . . 1 . . 811 . A 16 DT H4' . 34524 1 117 . 1 . 1 16 16 DT H6 H 1 7.836 0.002 . 1 . . 738 . A 16 DT H6 . 34524 1 118 . 1 . 1 16 16 DT H71 H 1 1.982 . . 1 . . 844 . A 16 DT H71 . 34524 1 119 . 1 . 1 16 16 DT H72 H 1 1.982 . . 1 . . 844 . A 16 DT H72 . 34524 1 120 . 1 . 1 16 16 DT H73 H 1 1.982 . . 1 . . 844 . A 16 DT H73 . 34524 1 121 . 1 . 1 16 16 DT C6 C 13 139.884 . . 1 . . 1699 . A 16 DT C6 . 34524 1 122 . 1 . 1 17 17 DG H1 H 1 11.213 0.002 . 1 . . 762 . A 17 DG H1 . 34524 1 123 . 1 . 1 17 17 DG H1' H 1 5.990 0.001 . 1 . . 663 . A 17 DG H1' . 34524 1 124 . 1 . 1 17 17 DG H2' H 1 2.367 0.002 . 1 . . 666 . A 17 DG H2' . 34524 1 125 . 1 . 1 17 17 DG H2'' H 1 2.820 0.002 . 1 . . 665 . A 17 DG H2'' . 34524 1 126 . 1 . 1 17 17 DG H3' H 1 5.059 . . 1 . . 805 . A 17 DG H3' . 34524 1 127 . 1 . 1 17 17 DG H8 H 1 7.896 0.001 . 1 . . 664 . A 17 DG H8 . 34524 1 128 . 1 . 1 17 17 DG C8 C 13 137.825 . . 1 . . 1701 . A 17 DG C8 . 34524 1 129 . 1 . 1 18 18 DG H1 H 1 11.252 0.001 . 1 . . 761 . A 18 DG H1 . 34524 1 130 . 1 . 1 18 18 DG H1' H 1 6.112 0.001 . 1 . . 661 . A 18 DG H1' . 34524 1 131 . 1 . 1 18 18 DG H2' H 1 2.632 0.001 . 1 . . 667 . A 18 DG H2' . 34524 1 132 . 1 . 1 18 18 DG H2'' H 1 2.888 0.003 . 1 . . 668 . A 18 DG H2'' . 34524 1 133 . 1 . 1 18 18 DG H3' H 1 5.073 0.001 . 1 . . 806 . A 18 DG H3' . 34524 1 134 . 1 . 1 18 18 DG H8 H 1 7.875 0.001 . 1 . . 662 . A 18 DG H8 . 34524 1 135 . 1 . 1 18 18 DG C8 C 13 138.236 . . 1 . . 1708 . A 18 DG C8 . 34524 1 136 . 1 . 1 19 19 DG H1 H 1 11.093 0.001 . 1 . . 760 . A 19 DG H1 . 34524 1 137 . 1 . 1 19 19 DG H1' H 1 5.992 0.002 . 1 . . 660 . A 19 DG H1' . 34524 1 138 . 1 . 1 19 19 DG H2' H 1 2.635 0.002 . 1 . . 669 . A 19 DG H2' . 34524 1 139 . 1 . 1 19 19 DG H2'' H 1 2.567 0.003 . 1 . . 670 . A 19 DG H2'' . 34524 1 140 . 1 . 1 19 19 DG H3' H 1 4.995 0.001 . 1 . . 808 . A 19 DG H3' . 34524 1 141 . 1 . 1 19 19 DG H8 H 1 7.719 0.001 . 1 . . 659 . A 19 DG H8 . 34524 1 142 . 1 . 1 19 19 DG C8 C 13 138.221 . . 1 . . 1704 . A 19 DG C8 . 34524 1 143 . 1 . 1 20 20 DC H1' H 1 6.069 0.001 . 1 . . 656 . A 20 DC H1' . 34524 1 144 . 1 . 1 20 20 DC H2' H 1 2.074 0.002 . 1 . . 709 . A 20 DC H2' . 34524 1 145 . 1 . 1 20 20 DC H2'' H 1 2.368 0.004 . 1 . . 710 . A 20 DC H2'' . 34524 1 146 . 1 . 1 20 20 DC H3' H 1 4.839 . . 1 . . 809 . A 20 DC H3' . 34524 1 147 . 1 . 1 20 20 DC H5 H 1 5.399 0.002 . 1 . . 658 . A 20 DC H5 . 34524 1 148 . 1 . 1 20 20 DC H6 H 1 7.551 0.002 . 1 . . 657 . A 20 DC H6 . 34524 1 149 . 1 . 1 20 20 DC H41 H 1 7.819 0.001 . 1 . . 824 . A 20 DC H41 . 34524 1 150 . 1 . 1 20 20 DC H42 H 1 6.458 0.002 . 1 . . 823 . A 20 DC H42 . 34524 1 151 . 1 . 1 20 20 DC C6 C 13 142.882 . . 1 . . 1729 . A 20 DC C6 . 34524 1 152 . 1 . 1 21 21 DT H1' H 1 5.389 0.002 . 1 . . 654 . A 21 DT H1' . 34524 1 153 . 1 . 1 21 21 DT H2' H 1 2.088 0.001 . 1 . . 695 . A 21 DT H2' . 34524 1 154 . 1 . 1 21 21 DT H2'' H 1 2.279 0.002 . 1 . . 694 . A 21 DT H2'' . 34524 1 155 . 1 . 1 21 21 DT H3 H 1 13.570 0.003 . 1 . . 829 . A 21 DT H3 . 34524 1 156 . 1 . 1 21 21 DT H3' H 1 4.825 . . 1 . . 814 . A 21 DT H3' . 34524 1 157 . 1 . 1 21 21 DT H4' H 1 4.118 . . 1 . . 839 . A 21 DT H4' . 34524 1 158 . 1 . 1 21 21 DT H5' H 1 4.017 . . 1 . . 840 . A 21 DT H5' . 34524 1 159 . 1 . 1 21 21 DT H6 H 1 7.327 0.002 . 1 . . 655 . A 21 DT H6 . 34524 1 160 . 1 . 1 21 21 DT H71 H 1 1.598 0.002 . 1 . . 833 . A 21 DT H71 . 34524 1 161 . 1 . 1 21 21 DT H72 H 1 1.598 0.002 . 1 . . 833 . A 21 DT H72 . 34524 1 162 . 1 . 1 21 21 DT H73 H 1 1.598 0.002 . 1 . . 833 . A 21 DT H73 . 34524 1 163 . 1 . 1 21 21 DT C6 C 13 139.607 . . 1 . . 1720 . A 21 DT C6 . 34524 1 164 . 1 . 1 22 22 DA H1' H 1 6.006 0.001 . 1 . . 653 . A 22 DA H1' . 34524 1 165 . 1 . 1 22 22 DA H2 H 1 7.304 0.001 . 1 . . 826 . A 22 DA H2 . 34524 1 166 . 1 . 1 22 22 DA H2' H 1 2.829 0.001 . 1 . . 696 . A 22 DA H2' . 34524 1 167 . 1 . 1 22 22 DA H2'' H 1 2.889 0.004 . 1 . . 697 . A 22 DA H2'' . 34524 1 168 . 1 . 1 22 22 DA H3' H 1 5.037 . . 1 . . 796 . A 22 DA H3' . 34524 1 169 . 1 . 1 22 22 DA H8 H 1 8.254 0.001 . 1 . . 652 . A 22 DA H8 . 34524 1 170 . 1 . 1 22 22 DA C8 C 13 141.895 . . 1 . . 1693 . A 22 DA C8 . 34524 1 171 . 1 . 1 23 23 DG H1 H 1 12.658 0.002 . 1 . . 818 . A 23 DG H1 . 34524 1 172 . 1 . 1 23 23 DG H1' H 1 5.790 0.001 . 1 . . 648 . A 23 DG H1' . 34524 1 173 . 1 . 1 23 23 DG H2' H 1 2.440 0.001 . 1 . . 699 . A 23 DG H2' . 34524 1 174 . 1 . 1 23 23 DG H2'' H 1 2.660 0.001 . 1 . . 698 . A 23 DG H2'' . 34524 1 175 . 1 . 1 23 23 DG H3' H 1 4.356 . . 1 . . 837 . A 23 DG H3' . 34524 1 176 . 1 . 1 23 23 DG H8 H 1 7.590 0.001 . 1 . . 651 . A 23 DG H8 . 34524 1 177 . 1 . 1 23 23 DG C8 C 13 137.256 . . 1 . . 1715 . A 23 DG C8 . 34524 1 178 . 1 . 1 24 24 DT H1' H 1 5.900 0.001 . 1 . . 646 . A 24 DT H1' . 34524 1 179 . 1 . 1 24 24 DT H2' H 1 1.969 0.0 . 1 . . 701 . A 24 DT H2' . 34524 1 180 . 1 . 1 24 24 DT H2'' H 1 2.374 0.004 . 1 . . 700 . A 24 DT H2'' . 34524 1 181 . 1 . 1 24 24 DT H3 H 1 13.637 0.002 . 1 . . 825 . A 24 DT H3 . 34524 1 182 . 1 . 1 24 24 DT H3' H 1 4.771 0.002 . 1 . . 795 . A 24 DT H3' . 34524 1 183 . 1 . 1 24 24 DT H6 H 1 7.159 0.002 . 1 . . 647 . A 24 DT H6 . 34524 1 184 . 1 . 1 24 24 DT H71 H 1 1.240 0.003 . 1 . . 832 . A 24 DT H71 . 34524 1 185 . 1 . 1 24 24 DT H72 H 1 1.240 0.003 . 1 . . 832 . A 24 DT H72 . 34524 1 186 . 1 . 1 24 24 DT H73 H 1 1.240 0.003 . 1 . . 832 . A 24 DT H73 . 34524 1 187 . 1 . 1 24 24 DT C6 C 13 138.494 . . 1 . . 1717 . A 24 DT C6 . 34524 1 188 . 1 . 1 25 25 DC H1' H 1 5.575 0.002 . 1 . . 644 . A 25 DC H1' . 34524 1 189 . 1 . 1 25 25 DC H2' H 1 1.768 0.005 . 1 . . 703 . A 25 DC H2' . 34524 1 190 . 1 . 1 25 25 DC H2'' H 1 2.225 0.001 . 1 . . 702 . A 25 DC H2'' . 34524 1 191 . 1 . 1 25 25 DC H3' H 1 4.765 0.001 . 1 . . 788 . A 25 DC H3' . 34524 1 192 . 1 . 1 25 25 DC H5 H 1 5.605 0.003 . 1 . . 649 . A 25 DC H5 . 34524 1 193 . 1 . 1 25 25 DC H6 H 1 7.335 0.001 . 1 . . 645 . A 25 DC H6 . 34524 1 194 . 1 . 1 25 25 DC H41 H 1 8.524 0.002 . 1 . . 821 . A 25 DC H41 . 34524 1 195 . 1 . 1 25 25 DC H42 H 1 6.940 0.002 . 1 . . 819 . A 25 DC H42 . 34524 1 196 . 1 . 1 25 25 DC C6 C 13 143.556 . . 1 . . 1726 . A 25 DC C6 . 34524 1 197 . 1 . 1 26 26 DA H1' H 1 6.175 0.002 . 1 . . 643 . A 26 DA H1' . 34524 1 198 . 1 . 1 26 26 DA H2' H 1 2.709 0.001 . 1 . . 705 . A 26 DA H2' . 34524 1 199 . 1 . 1 26 26 DA H2'' H 1 2.540 0.003 . 1 . . 704 . A 26 DA H2'' . 34524 1 200 . 1 . 1 26 26 DA H3' H 1 4.967 0.001 . 1 . . 785 . A 26 DA H3' . 34524 1 201 . 1 . 1 26 26 DA H8 H 1 8.164 0.001 . 1 . . 642 . A 26 DA H8 . 34524 1 202 . 1 . 1 26 26 DA C8 C 13 142.034 . . 1 . . 1695 . A 26 DA C8 . 34524 1 203 . 1 . 1 27 27 DT H1' H 1 5.990 0.003 . 1 . . 640 . A 27 DT H1' . 34524 1 204 . 1 . 1 27 27 DT H2' H 1 2.059 0.002 . 1 . . 707 . A 27 DT H2' . 34524 1 205 . 1 . 1 27 27 DT H2'' H 1 2.324 0.004 . 1 . . 706 . A 27 DT H2'' . 34524 1 206 . 1 . 1 27 27 DT H3' H 1 4.667 0.001 . 1 . . 784 . A 27 DT H3' . 34524 1 207 . 1 . 1 27 27 DT H6 H 1 7.523 0.001 . 1 . . 641 . A 27 DT H6 . 34524 1 208 . 1 . 1 27 27 DT H71 H 1 1.782 0.001 . 1 . . 708 . A 27 DT H71 . 34524 1 209 . 1 . 1 27 27 DT H72 H 1 1.782 0.001 . 1 . . 708 . A 27 DT H72 . 34524 1 210 . 1 . 1 27 27 DT H73 H 1 1.782 0.001 . 1 . . 708 . A 27 DT H73 . 34524 1 211 . 1 . 1 27 27 DT C6 C 13 139.338 . . 1 . . 1724 . A 27 DT C6 . 34524 1 212 . 1 . 1 28 28 DT H1' H 1 5.727 0.002 . 1 . . 638 . A 28 DT H1' . 34524 1 213 . 1 . 1 28 28 DT H2' H 1 1.936 0.002 . 1 . . 729 . A 28 DT H2' . 34524 1 214 . 1 . 1 28 28 DT H2'' H 1 2.190 . . 1 . . 728 . A 28 DT H2'' . 34524 1 215 . 1 . 1 28 28 DT H3' H 1 4.603 0.004 . 1 . . 782 . A 28 DT H3' . 34524 1 216 . 1 . 1 28 28 DT H6 H 1 7.326 0.001 . 1 . . 639 . A 28 DT H6 . 34524 1 217 . 1 . 1 28 28 DT H71 H 1 1.590 0.002 . 1 . . 836 . A 28 DT H71 . 34524 1 218 . 1 . 1 28 28 DT H72 H 1 1.590 0.002 . 1 . . 836 . A 28 DT H72 . 34524 1 219 . 1 . 1 28 28 DT H73 H 1 1.590 0.002 . 1 . . 836 . A 28 DT H73 . 34524 1 220 . 1 . 1 28 28 DT C6 C 13 139.465 . . 1 . . 1721 . A 28 DT C6 . 34524 1 221 . 1 . 1 29 29 DT H1' H 1 5.972 0.002 . 1 . . 637 . A 29 DT H1' . 34524 1 222 . 1 . 1 29 29 DT H2' H 1 2.172 0.001 . 1 . . 726 . A 29 DT H2' . 34524 1 223 . 1 . 1 29 29 DT H2'' H 1 2.381 0.001 . 1 . . 727 . A 29 DT H2'' . 34524 1 224 . 1 . 1 29 29 DT H3' H 1 4.711 . . 1 . . 783 . A 29 DT H3' . 34524 1 225 . 1 . 1 29 29 DT H6 H 1 7.403 0.001 . 1 . . 636 . A 29 DT H6 . 34524 1 226 . 1 . 1 29 29 DT H71 H 1 1.625 0.001 . 1 . . 834 . A 29 DT H71 . 34524 1 227 . 1 . 1 29 29 DT H72 H 1 1.625 0.001 . 1 . . 834 . A 29 DT H72 . 34524 1 228 . 1 . 1 29 29 DT H73 H 1 1.625 0.001 . 1 . . 834 . A 29 DT H73 . 34524 1 229 . 1 . 1 29 29 DT C6 C 13 139.562 . . 1 . . 1723 . A 29 DT C6 . 34524 1 230 . 1 . 1 30 30 DT H1' H 1 5.682 0.002 . 1 . . 634 . A 30 DT H1' . 34524 1 231 . 1 . 1 30 30 DT H2' H 1 2.122 0.002 . 1 . . 724 . A 30 DT H2' . 34524 1 232 . 1 . 1 30 30 DT H2'' H 1 2.426 0.002 . 1 . . 725 . A 30 DT H2'' . 34524 1 233 . 1 . 1 30 30 DT H3' H 1 4.692 . . 1 . . 781 . A 30 DT H3' . 34524 1 234 . 1 . 1 30 30 DT H6 H 1 7.387 0.002 . 1 . . 635 . A 30 DT H6 . 34524 1 235 . 1 . 1 30 30 DT H71 H 1 1.817 0.001 . 1 . . 835 . A 30 DT H71 . 34524 1 236 . 1 . 1 30 30 DT H72 H 1 1.817 0.001 . 1 . . 835 . A 30 DT H72 . 34524 1 237 . 1 . 1 30 30 DT H73 H 1 1.817 0.001 . 1 . . 835 . A 30 DT H73 . 34524 1 238 . 1 . 1 30 30 DT C6 C 13 139.557 . . 1 . . 1722 . A 30 DT C6 . 34524 1 239 . 1 . 1 31 31 DG H1 H 1 12.647 0.002 . 1 . . 822 . A 31 DG H1 . 34524 1 240 . 1 . 1 31 31 DG H1' H 1 5.545 0.002 . 1 . . 632 . A 31 DG H1' . 34524 1 241 . 1 . 1 31 31 DG H2' H 1 2.669 0.002 . 1 . . 718 . A 31 DG H2' . 34524 1 242 . 1 . 1 31 31 DG H2'' H 1 2.748 0.003 . 1 . . 719 . A 31 DG H2'' . 34524 1 243 . 1 . 1 31 31 DG H3' H 1 4.967 . . 1 . . 780 . A 31 DG H3' . 34524 1 244 . 1 . 1 31 31 DG H8 H 1 7.918 0.001 . 1 . . 633 . A 31 DG H8 . 34524 1 245 . 1 . 1 31 31 DG C8 C 13 138.369 . . 1 . . 1702 . A 31 DG C8 . 34524 1 246 . 1 . 1 32 32 DA H1' H 1 6.211 0.005 . 1 . . 630 . A 32 DA H1' . 34524 1 247 . 1 . 1 32 32 DA H2 H 1 7.777 0.001 . 1 . . 816 . A 32 DA H2 . 34524 1 248 . 1 . 1 32 32 DA H2' H 1 2.656 0.002 . 1 . . 722 . A 32 DA H2' . 34524 1 249 . 1 . 1 32 32 DA H2'' H 1 2.849 0.002 . 1 . . 721 . A 32 DA H2'' . 34524 1 250 . 1 . 1 32 32 DA H3' H 1 4.986 0.002 . 1 . . 778 . A 32 DA H3' . 34524 1 251 . 1 . 1 32 32 DA H8 H 1 8.181 0.001 . 1 . . 631 . A 32 DA H8 . 34524 1 252 . 1 . 1 32 32 DA C8 C 13 141.151 . . 1 . . 1694 . A 32 DA C8 . 34524 1 253 . 1 . 1 33 33 DC H1' H 1 5.701 0.002 . 1 . . 628 . A 33 DC H1' . 34524 1 254 . 1 . 1 33 33 DC H2' H 1 1.767 0.001 . 1 . . 717 . A 33 DC H2' . 34524 1 255 . 1 . 1 33 33 DC H2'' H 1 2.271 0.001 . 1 . . 720 . A 33 DC H2'' . 34524 1 256 . 1 . 1 33 33 DC H3' H 1 4.608 . . 1 . . 779 . A 33 DC H3' . 34524 1 257 . 1 . 1 33 33 DC H5 H 1 5.131 0.004 . 1 . . 650 . A 33 DC H5 . 34524 1 258 . 1 . 1 33 33 DC H6 H 1 7.177 0.003 . 1 . . 629 . A 33 DC H6 . 34524 1 259 . 1 . 1 33 33 DC H41 H 1 7.959 0.002 . 1 . . 820 . A 33 DC H41 . 34524 1 260 . 1 . 1 33 33 DC H42 H 1 6.594 0.003 . 1 . . 817 . A 33 DC H42 . 34524 1 261 . 1 . 1 33 33 DC C6 C 13 141.906 . . 1 . . 1727 . A 33 DC C6 . 34524 1 262 . 1 . 1 34 34 DT H1' H 1 5.214 0.002 . 1 . . 626 . A 34 DT H1' . 34524 1 263 . 1 . 1 34 34 DT H2' H 1 1.868 0.001 . 1 . . 714 . A 34 DT H2' . 34524 1 264 . 1 . 1 34 34 DT H2'' H 1 2.033 0.003 . 1 . . 713 . A 34 DT H2'' . 34524 1 265 . 1 . 1 34 34 DT H3 H 1 13.655 0.002 . 1 . . 827 . A 34 DT H3 . 34524 1 266 . 1 . 1 34 34 DT H3' H 1 4.628 0.002 . 1 . . 777 . A 34 DT H3' . 34524 1 267 . 1 . 1 34 34 DT H6 H 1 7.165 0.001 . 1 . . 627 . A 34 DT H6 . 34524 1 268 . 1 . 1 34 34 DT H71 H 1 1.430 0.002 . 1 . . 831 . A 34 DT H71 . 34524 1 269 . 1 . 1 34 34 DT H72 H 1 1.430 0.002 . 1 . . 831 . A 34 DT H72 . 34524 1 270 . 1 . 1 34 34 DT H73 H 1 1.430 0.002 . 1 . . 831 . A 34 DT H73 . 34524 1 271 . 1 . 1 34 34 DT C6 C 13 139.623 . . 1 . . 1719 . A 34 DT C6 . 34524 1 272 . 1 . 1 35 35 DA H1' H 1 5.909 0.002 . 1 . . 623 . A 35 DA H1' . 34524 1 273 . 1 . 1 35 35 DA H2 H 1 7.445 0.001 . 1 . . 828 . A 35 DA H2 . 34524 1 274 . 1 . 1 35 35 DA H2' H 1 2.395 . . 1 . . 716 . A 35 DA H2' . 34524 1 275 . 1 . 1 35 35 DA H2'' H 1 2.610 0.002 . 1 . . 715 . A 35 DA H2'' . 34524 1 276 . 1 . 1 35 35 DA H3' H 1 4.852 0.007 . 1 . . 776 . A 35 DA H3' . 34524 1 277 . 1 . 1 35 35 DA H8 H 1 7.834 0.001 . 1 . . 625 . A 35 DA H8 . 34524 1 278 . 1 . 1 35 35 DA C8 C 13 141.768 . . 1 . . 1697 . A 35 DA C8 . 34524 1 279 . 1 . 1 36 36 DG H1' H 1 5.454 0.004 . 1 . . 624 . A 36 DG H1' . 34524 1 280 . 1 . 1 36 36 DG H2' H 1 2.377 0.004 . 1 . . 712 . A 36 DG H2' . 34524 1 281 . 1 . 1 36 36 DG H2'' H 1 2.274 0.0 . 1 . . 711 . A 36 DG H2'' . 34524 1 282 . 1 . 1 36 36 DG H3' H 1 4.602 0.001 . 1 . . 775 . A 36 DG H3' . 34524 1 283 . 1 . 1 36 36 DG H4' H 1 4.063 0.001 . 1 . . 838 . A 36 DG H4' . 34524 1 284 . 1 . 1 36 36 DG H8 H 1 7.261 0.002 . 1 . . 622 . A 36 DG H8 . 34524 1 285 . 1 . 1 36 36 DG C8 C 13 136.907 . . 1 . . 1716 . A 36 DG C8 . 34524 1 stop_ save_