data_34741 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34741 _Entry.Title ; Solution structure of a phenyl-indoloquinoline intercalating into a quadruplex-duplex hybrid ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-07-04 _Entry.Accession_date 2022-07-04 _Entry.Last_release_date 2022-07-13 _Entry.Original_release_date 2022-07-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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. . . 34741 2 K. Weisz K. . . . 34741 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34741 Duplex . 34741 G-quadruplex . 34741 Indoloquinoline . 34741 Intercalation . 34741 'Quadruplex-Duplex Junction' . 34741 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34741 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 30 34741 '1H chemical shifts' 220 34741 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 . . 2023-02-09 2022-07-04 update BMRB 'update entry citation' 34741 1 . . 2022-10-27 2022-07-04 original author 'original release' 34741 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8ABN 'BMRB Entry Tracking System' 34741 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34741 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36416262 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; High-affinity binding at quadruplex-duplex junctions: rather the rule than the exception ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 50 _Citation.Journal_issue 20 _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 11948 _Citation.Page_last 11964 _Citation.Year 2022 _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. . . 34741 1 2 K. Weisz K. . . . 34741 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34741 _Assembly.ID 1 _Assembly.Name 'DNA (27-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 . . . . . . 34741 1 2 unit_2 2 $entity_LNF B A no . . . . . . 34741 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34741 _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 ; GGTTGGCGCGAAGCATTCGC GGGTTGG ; _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 27 _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 8445.403 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The first residue is a guanosine, however, the H1 is at the N1, not at the N3.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DG . 34741 1 2 . DG . 34741 1 3 . DT . 34741 1 4 . DT . 34741 1 5 . DG . 34741 1 6 . DG . 34741 1 7 . DC . 34741 1 8 . DG . 34741 1 9 . DC . 34741 1 10 . DG . 34741 1 11 . DA . 34741 1 12 . DA . 34741 1 13 . DG . 34741 1 14 . DC . 34741 1 15 . DA . 34741 1 16 . DT . 34741 1 17 . DT . 34741 1 18 . DC . 34741 1 19 . DG . 34741 1 20 . DC . 34741 1 21 . DG . 34741 1 22 . DG . 34741 1 23 . DG . 34741 1 24 . DT . 34741 1 25 . DT . 34741 1 26 . DG . 34741 1 27 . DG . 34741 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 34741 1 . DG 2 2 34741 1 . DT 3 3 34741 1 . DT 4 4 34741 1 . DG 5 5 34741 1 . DG 6 6 34741 1 . DC 7 7 34741 1 . DG 8 8 34741 1 . DC 9 9 34741 1 . DG 10 10 34741 1 . DA 11 11 34741 1 . DA 12 12 34741 1 . DG 13 13 34741 1 . DC 14 14 34741 1 . DA 15 15 34741 1 . DT 16 16 34741 1 . DT 17 17 34741 1 . DC 18 18 34741 1 . DG 19 19 34741 1 . DC 20 20 34741 1 . DG 21 21 34741 1 . DG 22 22 34741 1 . DG 23 23 34741 1 . DT 24 24 34741 1 . DT 25 25 34741 1 . DG 26 26 34741 1 . DG 27 27 34741 1 stop_ save_ save_entity_LNF _Entity.Sf_category entity _Entity.Sf_framecode entity_LNF _Entity.Entry_ID 34741 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_LNF _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID LNF _Entity.Nonpolymer_comp_label $chem_comp_LNF _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 493.662 _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 LNF . 34741 2 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 34741 _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' . . . . . synthetic construct . . . . . . . . . . . . . 34741 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 34741 _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' . . . . . . . . . . . . . . . . 34741 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LNF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LNF _Chem_comp.Entry_ID 34741 _Chem_comp.ID LNF _Chem_comp.Provenance . _Chem_comp.Name diethyl-[3-[[4-(4,5,9-trimethyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)phenyl]carbonylamino]propyl]azanium _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code LNF _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 4,N5,9-Trimethyl-11-(4-((3-diethylaminopropyl)carbamoyl)phenyl-10H-indolo[3,2-b]quinolinium _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C32 H37 N4 O 1' _Chem_comp.Formula_weight 494.670 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34741 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.64 mM no PIQ-QD2l, 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 PIQ-QD2l 'natural abundance' . . 1 $entity_1 . . 0.64 . . mM . . . . 34741 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 34741 _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' 120 . mM 34741 1 pH 7.0 . pH 34741 1 pressure 1 . atm 34741 1 temperature 303 . K 34741 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34741 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version 18 _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' . . 34741 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34741 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34741 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 3.0.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34741 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34741 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34741 _Software.ID 3 _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 CCPN . . 34741 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34741 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34741 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34741 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34741 4 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 34741 _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 34741 _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 . . . 34741 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 34741 _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' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34741 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34741 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34741 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34741 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 34741 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'indirectly reference following temperature dependency of water resonance in with TSP' 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 0.00 internal indirect 0.25144953 . . . . . 34741 1 H 1 water protons . . . . ppm 4.73 internal indirect 1 . . . . . 34741 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 34741 _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' . . . 34741 1 2 '2D 1H-1H COSY' . . . 34741 1 3 '2D 1H-1H TOCSY' . . . 34741 1 4 '2D 1H-13C HSQC' . . . 34741 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DG H1 H 1 12.139 0.004 . 1 . . 356 . A 1 DG H1 . 34741 1 2 . 1 . 1 1 1 DG H1' H 1 6.009 0.001 . 1 . . 336 . A 1 DG H1' . 34741 1 3 . 1 . 1 1 1 DG H2' H 1 2.795 0.001 . 1 . . 357 . A 1 DG H2' . 34741 1 4 . 1 . 1 1 1 DG H2'' H 1 2.943 0.01 . 1 . . 342 . A 1 DG H2'' . 34741 1 5 . 1 . 1 1 1 DG H3' H 1 4.980 . . 1 . . 407 . A 1 DG H3' . 34741 1 6 . 1 . 1 1 1 DG H8 H 1 7.432 0.003 . 1 . . 335 . A 1 DG H8 . 34741 1 7 . 1 . 1 1 1 DG C8 C 13 141.397 . . 1 . . 447 . A 1 DG C8 . 34741 1 8 . 1 . 1 2 2 DG H1 H 1 12.159 0.004 . 1 . . 355 . A 2 DG H1 . 34741 1 9 . 1 . 1 2 2 DG H1' H 1 5.988 0.002 . 1 . . 283 . A 2 DG H1' . 34741 1 10 . 1 . 1 2 2 DG H2' H 1 2.966 0.003 . 1 . . 364 . A 2 DG H2' . 34741 1 11 . 1 . 1 2 2 DG H2'' H 1 2.288 0.002 . 1 . . 365 . A 2 DG H2'' . 34741 1 12 . 1 . 1 2 2 DG H3' H 1 5.098 0.001 . 1 . . 404 . A 2 DG H3' . 34741 1 13 . 1 . 1 2 2 DG H8 H 1 8.107 0.001 . 1 . . 287 . A 2 DG H8 . 34741 1 14 . 1 . 1 2 2 DG C8 C 13 137.843 . . 1 . . 441 . A 2 DG C8 . 34741 1 15 . 1 . 1 3 3 DT H1' H 1 6.133 0.002 . 1 . . 282 . A 3 DT H1' . 34741 1 16 . 1 . 1 3 3 DT H2' H 1 2.144 0.003 . 1 . . 360 . A 3 DT H2' . 34741 1 17 . 1 . 1 3 3 DT H2'' H 1 2.501 0.002 . 1 . . 362 . A 3 DT H2'' . 34741 1 18 . 1 . 1 3 3 DT H3' H 1 4.831 0.004 . 1 . . 405 . A 3 DT H3' . 34741 1 19 . 1 . 1 3 3 DT H6 H 1 7.799 0.001 . 1 . . 281 . A 3 DT H6 . 34741 1 20 . 1 . 1 3 3 DT H71 H 1 1.920 0.001 . 1 . . 358 . A 3 DT H71 . 34741 1 21 . 1 . 1 3 3 DT H72 H 1 1.920 0.001 . 1 . . 358 . A 3 DT H72 . 34741 1 22 . 1 . 1 3 3 DT H73 H 1 1.920 0.001 . 1 . . 358 . A 3 DT H73 . 34741 1 23 . 1 . 1 3 3 DT C6 C 13 139.324 . . 1 . . 459 . A 3 DT C6 . 34741 1 24 . 1 . 1 4 4 DT H1' H 1 5.909 0.003 . 1 . . 311 . A 4 DT H1' . 34741 1 25 . 1 . 1 4 4 DT H2' H 1 1.967 0.004 . 1 . . 367 . A 4 DT H2' . 34741 1 26 . 1 . 1 4 4 DT H2'' H 1 2.519 0.002 . 1 . . 366 . A 4 DT H2'' . 34741 1 27 . 1 . 1 4 4 DT H3' H 1 4.816 0.008 . 1 . . 406 . A 4 DT H3' . 34741 1 28 . 1 . 1 4 4 DT H6 H 1 7.036 0.002 . 1 . . 310 . A 4 DT H6 . 34741 1 29 . 1 . 1 4 4 DT H71 H 1 0.977 0.002 . 1 . . 348 . A 4 DT H71 . 34741 1 30 . 1 . 1 4 4 DT H72 H 1 0.977 0.002 . 1 . . 348 . A 4 DT H72 . 34741 1 31 . 1 . 1 4 4 DT H73 H 1 0.977 0.002 . 1 . . 348 . A 4 DT H73 . 34741 1 32 . 1 . 1 4 4 DT C6 C 13 137.622 . . 1 . . 450 . A 4 DT C6 . 34741 1 33 . 1 . 1 5 5 DG H1 H 1 12.175 0.002 . 1 . . 314 . A 5 DG H1 . 34741 1 34 . 1 . 1 5 5 DG H1' H 1 5.886 0.002 . 1 . . 337 . A 5 DG H1' . 34741 1 35 . 1 . 1 5 5 DG H2' H 1 3.364 0.002 . 1 . . 352 . A 5 DG H2' . 34741 1 36 . 1 . 1 5 5 DG H2'' H 1 2.841 0.003 . 1 . . 353 . A 5 DG H2'' . 34741 1 37 . 1 . 1 5 5 DG H3' H 1 4.820 0.002 . 1 . . 410 . A 5 DG H3' . 34741 1 38 . 1 . 1 5 5 DG H8 H 1 7.250 0.002 . 1 . . 317 . A 5 DG H8 . 34741 1 39 . 1 . 1 5 5 DG C8 C 13 142.696 . . 1 . . 456 . A 5 DG C8 . 34741 1 40 . 1 . 1 6 6 DG H1 H 1 11.092 0.005 . 1 . . 319 . A 6 DG H1 . 34741 1 41 . 1 . 1 6 6 DG H1' H 1 5.507 0.001 . 1 . . 325 . A 6 DG H1' . 34741 1 42 . 1 . 1 6 6 DG H2' H 1 2.691 0.008 . 1 . . 376 . A 6 DG H2' . 34741 1 43 . 1 . 1 6 6 DG H2'' H 1 2.252 . . 1 . . 433 . A 6 DG H2'' . 34741 1 44 . 1 . 1 6 6 DG H3' H 1 5.060 0.002 . 1 . . 409 . A 6 DG H3' . 34741 1 45 . 1 . 1 6 6 DG H8 H 1 7.849 0.001 . 1 . . 354 . A 6 DG H8 . 34741 1 46 . 1 . 1 6 6 DG C8 C 13 137.856 . . 1 . . 445 . A 6 DG C8 . 34741 1 47 . 1 . 1 7 7 DC H1' H 1 5.090 0.001 . 1 . . 351 . A 7 DC H1' . 34741 1 48 . 1 . 1 7 7 DC H2' H 1 2.294 0.004 . 2 . . 384 . A 7 DC H2' . 34741 1 49 . 1 . 1 7 7 DC H2'' H 1 2.289 . . 2 . . 417 . A 7 DC H2'' . 34741 1 50 . 1 . 1 7 7 DC H3' H 1 4.799 0.0 . 1 . . 418 . A 7 DC H3' . 34741 1 51 . 1 . 1 7 7 DC H5 H 1 5.168 0.001 . 1 . . 276 . A 7 DC H5 . 34741 1 52 . 1 . 1 7 7 DC H6 H 1 7.296 0.002 . 1 . . 275 . A 7 DC H6 . 34741 1 53 . 1 . 1 7 7 DC H41 H 1 7.070 0.002 . 1 . . 277 . A 7 DC H41 . 34741 1 54 . 1 . 1 7 7 DC H42 H 1 6.087 0.005 . 1 . . 278 . A 7 DC H42 . 34741 1 55 . 1 . 1 7 7 DC C6 C 13 143.311 . . 1 . . 453 . A 7 DC C6 . 34741 1 56 . 1 . 1 8 8 DG H1 H 1 12.625 0.002 . 1 . . 305 . A 8 DG H1 . 34741 1 57 . 1 . 1 8 8 DG H1' H 1 5.895 0.002 . 1 . . 349 . A 8 DG H1' . 34741 1 58 . 1 . 1 8 8 DG H2' H 1 2.605 0.001 . 1 . . 383 . A 8 DG H2' . 34741 1 59 . 1 . 1 8 8 DG H2'' H 1 2.686 0.01 . 1 . . 382 . A 8 DG H2'' . 34741 1 60 . 1 . 1 8 8 DG H3' H 1 4.980 0.002 . 1 . . 411 . A 8 DG H3' . 34741 1 61 . 1 . 1 8 8 DG H8 H 1 7.830 0.003 . 1 . . 350 . A 8 DG H8 . 34741 1 62 . 1 . 1 8 8 DG C8 C 13 138.192 . . 1 . . 462 . A 8 DG C8 . 34741 1 63 . 1 . 1 9 9 DC H1' H 1 5.528 0.002 . 1 . . 298 . A 9 DC H1' . 34741 1 64 . 1 . 1 9 9 DC H2' H 1 1.817 0.005 . 1 . . 379 . A 9 DC H2' . 34741 1 65 . 1 . 1 9 9 DC H2'' H 1 2.230 0.003 . 1 . . 381 . A 9 DC H2'' . 34741 1 66 . 1 . 1 9 9 DC H3' H 1 4.748 0.005 . 1 . . 412 . A 9 DC H3' . 34741 1 67 . 1 . 1 9 9 DC H5 H 1 5.276 0.002 . 1 . . 296 . A 9 DC H5 . 34741 1 68 . 1 . 1 9 9 DC H6 H 1 7.171 0.003 . 1 . . 297 . A 9 DC H6 . 34741 1 69 . 1 . 1 9 9 DC H41 H 1 8.207 0.001 . 1 . . 293 . A 9 DC H41 . 34741 1 70 . 1 . 1 9 9 DC H42 H 1 6.252 0.001 . 1 . . 295 . A 9 DC H42 . 34741 1 71 . 1 . 1 9 9 DC C6 C 13 143.514 . . 1 . . 448 . A 9 DC C6 . 34741 1 72 . 1 . 1 10 10 DG H1 H 1 12.660 0.004 . 1 . . 303 . A 10 DG H1 . 34741 1 73 . 1 . 1 10 10 DG H1' H 1 5.351 0.004 . 1 . . 280 . A 10 DG H1' . 34741 1 74 . 1 . 1 10 10 DG H2' H 1 2.555 0.003 . 1 . . 386 . A 10 DG H2' . 34741 1 75 . 1 . 1 10 10 DG H2'' H 1 2.644 0.004 . 1 . . 387 . A 10 DG H2'' . 34741 1 76 . 1 . 1 10 10 DG H3' H 1 4.906 0.001 . 1 . . 419 . A 10 DG H3' . 34741 1 77 . 1 . 1 10 10 DG H8 H 1 7.783 0.002 . 1 . . 279 . A 10 DG H8 . 34741 1 78 . 1 . 1 10 10 DG C8 C 13 138.200 . . 1 . . 461 . A 10 DG C8 . 34741 1 79 . 1 . 1 11 11 DA H1' H 1 5.836 0.002 . 1 . . 266 . A 11 DA H1' . 34741 1 80 . 1 . 1 11 11 DA H2 H 1 7.521 0.006 . 1 . . 271 . A 11 DA H2 . 34741 1 81 . 1 . 1 11 11 DA H2' H 1 2.244 0.002 . 1 . . 388 . A 11 DA H2' . 34741 1 82 . 1 . 1 11 11 DA H2'' H 1 2.560 0.002 . 1 . . 389 . A 11 DA H2'' . 34741 1 83 . 1 . 1 11 11 DA H3' H 1 4.910 0.001 . 1 . . 421 . A 11 DA H3' . 34741 1 84 . 1 . 1 11 11 DA H8 H 1 7.851 0.001 . 1 . . 265 . A 11 DA H8 . 34741 1 85 . 1 . 1 11 11 DA C2 C 13 154.459 . . 1 . . 439 . A 11 DA C2 . 34741 1 86 . 1 . 1 11 11 DA C8 C 13 140.931 . . 1 . . 446 . A 11 DA C8 . 34741 1 87 . 1 . 1 12 12 DA H1' H 1 5.835 0.003 . 1 . . 263 . A 12 DA H1' . 34741 1 88 . 1 . 1 12 12 DA H2 H 1 7.651 0.007 . 1 . . 437 . A 12 DA H2 . 34741 1 89 . 1 . 1 12 12 DA H2' H 1 2.010 0.002 . 1 . . 391 . A 12 DA H2' . 34741 1 90 . 1 . 1 12 12 DA H2'' H 1 2.380 0.003 . 1 . . 390 . A 12 DA H2'' . 34741 1 91 . 1 . 1 12 12 DA H3' H 1 4.831 0.004 . 1 . . 420 . A 12 DA H3' . 34741 1 92 . 1 . 1 12 12 DA H8 H 1 7.410 0.002 . 1 . . 264 . A 12 DA H8 . 34741 1 93 . 1 . 1 12 12 DA C2 C 13 154.931 . . 1 . . 438 . A 12 DA C2 . 34741 1 94 . 1 . 1 12 12 DA C8 C 13 139.881 . . 1 . . 463 . A 12 DA C8 . 34741 1 95 . 1 . 1 13 13 DG H1' H 1 5.340 0.003 . 1 . . 262 . A 13 DG H1' . 34741 1 96 . 1 . 1 13 13 DG H2' H 1 2.584 0.003 . 1 . . 393 . A 13 DG H2' . 34741 1 97 . 1 . 1 13 13 DG H2'' H 1 2.303 0.001 . 1 . . 392 . A 13 DG H2'' . 34741 1 98 . 1 . 1 13 13 DG H3' H 1 4.765 0.004 . 1 . . 422 . A 13 DG H3' . 34741 1 99 . 1 . 1 13 13 DG H8 H 1 7.998 0.003 . 1 . . 261 . A 13 DG H8 . 34741 1 100 . 1 . 1 13 13 DG C8 C 13 138.969 . . 1 . . 440 . A 13 DG C8 . 34741 1 101 . 1 . 1 14 14 DC H1' H 1 5.658 0.003 . 1 . . 269 . A 14 DC H1' . 34741 1 102 . 1 . 1 14 14 DC H2' H 1 1.550 0.004 . 1 . . 377 . A 14 DC H2' . 34741 1 103 . 1 . 1 14 14 DC H2'' H 1 2.002 0.003 . 1 . . 378 . A 14 DC H2'' . 34741 1 104 . 1 . 1 14 14 DC H3' H 1 4.374 0.002 . 1 . . 423 . A 14 DC H3' . 34741 1 105 . 1 . 1 14 14 DC H5 H 1 5.174 0.002 . 1 . . 268 . A 14 DC H5 . 34741 1 106 . 1 . 1 14 14 DC H6 H 1 7.157 0.001 . 1 . . 267 . A 14 DC H6 . 34741 1 107 . 1 . 1 14 14 DC C6 C 13 143.501 . . 1 . . 452 . A 14 DC C6 . 34741 1 108 . 1 . 1 15 15 DA H1' H 1 6.263 0.003 . 1 . . 259 . A 15 DA H1' . 34741 1 109 . 1 . 1 15 15 DA H2 H 1 7.996 . . 1 . . 435 . A 15 DA H2 . 34741 1 110 . 1 . 1 15 15 DA H2' H 1 2.950 0.005 . 1 . . 375 . A 15 DA H2' . 34741 1 111 . 1 . 1 15 15 DA H2'' H 1 2.889 0.003 . 1 . . 374 . A 15 DA H2'' . 34741 1 112 . 1 . 1 15 15 DA H3' H 1 4.772 0.001 . 1 . . 403 . A 15 DA H3' . 34741 1 113 . 1 . 1 15 15 DA H8 H 1 8.037 0.003 . 1 . . 258 . A 15 DA H8 . 34741 1 114 . 1 . 1 15 15 DA C2 C 13 155.388 . . 1 . . 467 . A 15 DA C2 . 34741 1 115 . 1 . 1 15 15 DA C8 C 13 143.049 . . 1 . . 443 . A 15 DA C8 . 34741 1 116 . 1 . 1 16 16 DT H1' H 1 5.630 0.001 . 1 . . 270 . A 16 DT H1' . 34741 1 117 . 1 . 1 16 16 DT H2' H 1 2.059 0.006 . 1 . . 395 . A 16 DT H2' . 34741 1 118 . 1 . 1 16 16 DT H2'' H 1 2.442 0.005 . 1 . . 397 . A 16 DT H2'' . 34741 1 119 . 1 . 1 16 16 DT H3 H 1 13.228 0.0 . 1 . . 273 . A 16 DT H3 . 34741 1 120 . 1 . 1 16 16 DT H3' H 1 4.691 0.003 . 1 . . 425 . A 16 DT H3' . 34741 1 121 . 1 . 1 16 16 DT H6 H 1 7.350 0.001 . 1 . . 260 . A 16 DT H6 . 34741 1 122 . 1 . 1 16 16 DT H71 H 1 1.784 0.001 . 1 . . 394 . A 16 DT H71 . 34741 1 123 . 1 . 1 16 16 DT H72 H 1 1.784 0.001 . 1 . . 394 . A 16 DT H72 . 34741 1 124 . 1 . 1 16 16 DT H73 H 1 1.784 0.001 . 1 . . 394 . A 16 DT H73 . 34741 1 125 . 1 . 1 16 16 DT C6 C 13 139.348 . . 1 . . 464 . A 16 DT C6 . 34741 1 126 . 1 . 1 17 17 DT H1' H 1 5.981 0.004 . 1 . . 313 . A 17 DT H1' . 34741 1 127 . 1 . 1 17 17 DT H2' H 1 2.119 0.003 . 1 . . 398 . A 17 DT H2' . 34741 1 128 . 1 . 1 17 17 DT H2'' H 1 2.407 0.003 . 1 . . 399 . A 17 DT H2'' . 34741 1 129 . 1 . 1 17 17 DT H3 H 1 13.807 0.002 . 1 . . 272 . A 17 DT H3 . 34741 1 130 . 1 . 1 17 17 DT H3' H 1 4.804 0.006 . 1 . . 426 . A 17 DT H3' . 34741 1 131 . 1 . 1 17 17 DT H6 H 1 7.353 0.002 . 1 . . 312 . A 17 DT H6 . 34741 1 132 . 1 . 1 17 17 DT H71 H 1 1.561 0.0 . 1 . . 396 . A 17 DT H71 . 34741 1 133 . 1 . 1 17 17 DT H72 H 1 1.561 0.0 . 1 . . 396 . A 17 DT H72 . 34741 1 134 . 1 . 1 17 17 DT H73 H 1 1.561 0.0 . 1 . . 396 . A 17 DT H73 . 34741 1 135 . 1 . 1 17 17 DT C6 C 13 139.348 . . 1 . . 465 . A 17 DT C6 . 34741 1 136 . 1 . 1 18 18 DC H1' H 1 5.519 0.003 . 1 . . 290 . A 18 DC H1' . 34741 1 137 . 1 . 1 18 18 DC H2' H 1 1.952 0.004 . 1 . . 380 . A 18 DC H2' . 34741 1 138 . 1 . 1 18 18 DC H2'' H 1 2.258 0.007 . 1 . . 400 . A 18 DC H2'' . 34741 1 139 . 1 . 1 18 18 DC H3' H 1 4.743 0.004 . 1 . . 428 . A 18 DC H3' . 34741 1 140 . 1 . 1 18 18 DC H5 H 1 5.565 0.002 . 1 . . 300 . A 18 DC H5 . 34741 1 141 . 1 . 1 18 18 DC H6 H 1 7.381 0.001 . 1 . . 302 . A 18 DC H6 . 34741 1 142 . 1 . 1 18 18 DC H41 H 1 8.439 0.001 . 1 . . 299 . A 18 DC H41 . 34741 1 143 . 1 . 1 18 18 DC H42 H 1 6.779 0.003 . 1 . . 301 . A 18 DC H42 . 34741 1 144 . 1 . 1 18 18 DC C6 C 13 143.501 . . 1 . . 454 . A 18 DC C6 . 34741 1 145 . 1 . 1 19 19 DG H1 H 1 12.727 0.001 . 1 . . 294 . A 19 DG H1 . 34741 1 146 . 1 . 1 19 19 DG H1' H 1 5.623 0.005 . 1 . . 291 . A 19 DG H1' . 34741 1 147 . 1 . 1 19 19 DG H2' H 1 2.435 0.001 . 1 . . 328 . A 19 DG H2' . 34741 1 148 . 1 . 1 19 19 DG H2'' H 1 2.487 0.003 . 1 . . 329 . A 19 DG H2'' . 34741 1 149 . 1 . 1 19 19 DG H3' H 1 4.813 0.004 . 1 . . 427 . A 19 DG H3' . 34741 1 150 . 1 . 1 19 19 DG H8 H 1 7.708 0.002 . 1 . . 289 . A 19 DG H8 . 34741 1 151 . 1 . 1 19 19 DG C8 C 13 138.127 . . 1 . . 466 . A 19 DG C8 . 34741 1 152 . 1 . 1 20 20 DC H1' H 1 5.605 0.002 . 1 . . 327 . A 20 DC H1' . 34741 1 153 . 1 . 1 20 20 DC H2' H 1 1.278 0.003 . 1 . . 326 . A 20 DC H2' . 34741 1 154 . 1 . 1 20 20 DC H2'' H 1 1.990 0.004 . 1 . . 330 . A 20 DC H2'' . 34741 1 155 . 1 . 1 20 20 DC H3' H 1 4.667 0.001 . 1 . . 429 . A 20 DC H3' . 34741 1 156 . 1 . 1 20 20 DC H5 H 1 4.956 0.002 . 1 . . 307 . A 20 DC H5 . 34741 1 157 . 1 . 1 20 20 DC H6 H 1 6.885 0.003 . 1 . . 292 . A 20 DC H6 . 34741 1 158 . 1 . 1 20 20 DC H41 H 1 7.859 0.0 . 1 . . 304 . A 20 DC H41 . 34741 1 159 . 1 . 1 20 20 DC H42 H 1 5.994 0.001 . 1 . . 306 . A 20 DC H42 . 34741 1 160 . 1 . 1 20 20 DC C6 C 13 142.045 . . 1 . . 451 . A 20 DC C6 . 34741 1 161 . 1 . 1 21 21 DG H1 H 1 12.028 0.003 . 1 . . 274 . A 21 DG H1 . 34741 1 162 . 1 . 1 21 21 DG H1' H 1 5.289 0.002 . 1 . . 332 . A 21 DG H1' . 34741 1 163 . 1 . 1 21 21 DG H2' H 1 2.557 0.005 . 1 . . 333 . A 21 DG H2' . 34741 1 164 . 1 . 1 21 21 DG H2'' H 1 2.612 0.002 . 1 . . 334 . A 21 DG H2'' . 34741 1 165 . 1 . 1 21 21 DG H3' H 1 4.988 0.002 . 1 . . 430 . A 21 DG H3' . 34741 1 166 . 1 . 1 21 21 DG H8 H 1 7.665 0.001 . 1 . . 331 . A 21 DG H8 . 34741 1 167 . 1 . 1 21 21 DG C8 C 13 138.282 . . 1 . . 460 . A 21 DG C8 . 34741 1 168 . 1 . 1 22 22 DG H1 H 1 10.817 0.003 . 1 . . 318 . A 22 DG H1 . 34741 1 169 . 1 . 1 22 22 DG H1' H 1 5.828 0.001 . 1 . . 321 . A 22 DG H1' . 34741 1 170 . 1 . 1 22 22 DG H2' H 1 3.242 0.003 . 1 . . 372 . A 22 DG H2' . 34741 1 171 . 1 . 1 22 22 DG H2'' H 1 2.658 0.003 . 1 . . 402 . A 22 DG H2'' . 34741 1 172 . 1 . 1 22 22 DG H3' H 1 4.891 0.0 . 1 . . 431 . A 22 DG H3' . 34741 1 173 . 1 . 1 22 22 DG H8 H 1 7.172 0.002 . 1 . . 322 . A 22 DG H8 . 34741 1 174 . 1 . 1 22 22 DG C8 C 13 142.208 . . 1 . . 457 . A 22 DG C8 . 34741 1 175 . 1 . 1 23 23 DG H1 H 1 11.531 0.002 . 1 . . 316 . A 23 DG H1 . 34741 1 176 . 1 . 1 23 23 DG H1' H 1 5.853 0.004 . 1 . . 286 . A 23 DG H1' . 34741 1 177 . 1 . 1 23 23 DG H2' H 1 2.870 0.005 . 1 . . 371 . A 23 DG H2' . 34741 1 178 . 1 . 1 23 23 DG H2'' H 1 2.207 0.004 . 1 . . 370 . A 23 DG H2'' . 34741 1 179 . 1 . 1 23 23 DG H3' H 1 5.022 0.001 . 1 . . 424 . A 23 DG H3' . 34741 1 180 . 1 . 1 23 23 DG H8 H 1 8.039 0.002 . 1 . . 288 . A 23 DG H8 . 34741 1 181 . 1 . 1 23 23 DG C8 C 13 137.741 . . 1 . . 444 . A 23 DG C8 . 34741 1 182 . 1 . 1 24 24 DT H1' H 1 6.108 0.001 . 1 . . 285 . A 24 DT H1' . 34741 1 183 . 1 . 1 24 24 DT H2' H 1 2.101 0.003 . 1 . . 361 . A 24 DT H2' . 34741 1 184 . 1 . 1 24 24 DT H2'' H 1 2.470 0.005 . 1 . . 363 . A 24 DT H2'' . 34741 1 185 . 1 . 1 24 24 DT H3' H 1 4.798 0.002 . 1 . . 432 . A 24 DT H3' . 34741 1 186 . 1 . 1 24 24 DT H6 H 1 7.740 0.002 . 1 . . 284 . A 24 DT H6 . 34741 1 187 . 1 . 1 24 24 DT H71 H 1 1.857 0.002 . 1 . . 359 . A 24 DT H71 . 34741 1 188 . 1 . 1 24 24 DT H72 H 1 1.857 0.002 . 1 . . 359 . A 24 DT H72 . 34741 1 189 . 1 . 1 24 24 DT H73 H 1 1.857 0.002 . 1 . . 359 . A 24 DT H73 . 34741 1 190 . 1 . 1 24 24 DT C6 C 13 139.272 . . 1 . . 458 . A 24 DT C6 . 34741 1 191 . 1 . 1 25 25 DT H1' H 1 5.903 0.001 . 1 . . 309 . A 25 DT H1' . 34741 1 192 . 1 . 1 25 25 DT H2' H 1 1.911 0.001 . 1 . . 368 . A 25 DT H2' . 34741 1 193 . 1 . 1 25 25 DT H2'' H 1 2.513 0.002 . 1 . . 369 . A 25 DT H2'' . 34741 1 194 . 1 . 1 25 25 DT H3' H 1 4.795 . . 1 . . 408 . A 25 DT H3' . 34741 1 195 . 1 . 1 25 25 DT H6 H 1 6.987 0.001 . 1 . . 308 . A 25 DT H6 . 34741 1 196 . 1 . 1 25 25 DT H71 H 1 0.865 0.004 . 1 . . 347 . A 25 DT H71 . 34741 1 197 . 1 . 1 25 25 DT H72 H 1 0.865 0.004 . 1 . . 347 . A 25 DT H72 . 34741 1 198 . 1 . 1 25 25 DT H73 H 1 0.865 0.004 . 1 . . 347 . A 25 DT H73 . 34741 1 199 . 1 . 1 25 25 DT C6 C 13 137.622 . . 1 . . 449 . A 25 DT C6 . 34741 1 200 . 1 . 1 26 26 DG H1 H 1 11.718 0.003 . 1 . . 315 . A 26 DG H1 . 34741 1 201 . 1 . 1 26 26 DG H1' H 1 5.962 0.001 . 1 . . 339 . A 26 DG H1' . 34741 1 202 . 1 . 1 26 26 DG H2' H 1 3.303 0.003 . 1 . . 344 . A 26 DG H2' . 34741 1 203 . 1 . 1 26 26 DG H2'' H 1 2.799 0.002 . 1 . . 415 . A 26 DG H2'' . 34741 1 204 . 1 . 1 26 26 DG H3' H 1 4.816 0.001 . 1 . . 414 . A 26 DG H3' . 34741 1 205 . 1 . 1 26 26 DG H8 H 1 7.393 0.002 . 1 . . 338 . A 26 DG H8 . 34741 1 206 . 1 . 1 26 26 DG C8 C 13 142.190 . . 1 . . 455 . A 26 DG C8 . 34741 1 207 . 1 . 1 27 27 DG H1 H 1 11.849 0.005 . 1 . . 320 . A 27 DG H1 . 34741 1 208 . 1 . 1 27 27 DG H1' H 1 6.056 0.007 . 1 . . 340 . A 27 DG H1' . 34741 1 209 . 1 . 1 27 27 DG H2' H 1 2.711 0.002 . 1 . . 373 . A 27 DG H2' . 34741 1 210 . 1 . 1 27 27 DG H2'' H 1 2.337 0.002 . 1 . . 416 . A 27 DG H2'' . 34741 1 211 . 1 . 1 27 27 DG H3' H 1 4.756 0.004 . 1 . . 413 . A 27 DG H3' . 34741 1 212 . 1 . 1 27 27 DG H8 H 1 8.043 0.002 . 1 . . 343 . A 27 DG H8 . 34741 1 213 . 1 . 1 27 27 DG C8 C 13 137.742 . . 1 . . 442 . A 27 DG C8 . 34741 1 214 . 2 . 2 1 1 LNF H1 H 1 7.01 0.0 . 1 . . 468 . A 28 LNF H1 . 34741 1 215 . 2 . 2 1 1 LNF H2 H 1 6.90 0.0 . 1 . . 469 . A 28 LNF H2 . 34741 1 216 . 2 . 2 1 1 LNF H3 H 1 7.38 0.0 . 1 . . 470 . A 28 LNF H3 . 34741 1 217 . 2 . 2 1 1 LNF H4A1 H 1 2.61 0.0 . 1 . . 471 . A 28 LNF H4A1 . 34741 1 218 . 2 . 2 1 1 LNF H4A2 H 1 2.61 0.0 . 1 . . 472 . A 28 LNF H4A2 . 34741 1 219 . 2 . 2 1 1 LNF H4A3 H 1 2.61 0.0 . 1 . . 473 . A 28 LNF H4A3 . 34741 1 220 . 2 . 2 1 1 LNF H5A1 H 1 4.73 0.0 . 1 . . 474 . A 28 LNF H5A1 . 34741 1 221 . 2 . 2 1 1 LNF H5A2 H 1 4.73 0.0 . 1 . . 475 . A 28 LNF H5A2 . 34741 1 222 . 2 . 2 1 1 LNF H5A3 H 1 4.73 0.0 . 1 . . 476 . A 28 LNF H5A3 . 34741 1 223 . 2 . 2 1 1 LNF H6 H 1 7.76 0.0 . 1 . . 477 . A 28 LNF H6 . 34741 1 224 . 2 . 2 1 1 LNF H7 H 1 6.80 0.0 . 1 . . 478 . A 28 LNF H7 . 34741 1 225 . 2 . 2 1 1 LNF H8 H 1 7.00 0.0 . 1 . . 479 . A 28 LNF H8 . 34741 1 226 . 2 . 2 1 1 LNF H9A1 H 1 1.96 0.0 . 1 . . 480 . A 28 LNF H9A1 . 34741 1 227 . 2 . 2 1 1 LNF H9A2 H 1 1.96 0.0 . 1 . . 481 . A 28 LNF H9A2 . 34741 1 228 . 2 . 2 1 1 LNF H9A3 H 1 1.96 0.0 . 1 . . 482 . A 28 LNF H9A3 . 34741 1 229 . 2 . 2 1 1 LNF H10 H 1 10.33 0.0 . 1 . . 483 . A 28 LNF H10 . 34741 1 230 . 2 . 2 1 1 LNF H12 H 1 7.48 0.0 . 1 . . 484 . A 28 LNF H12 . 34741 1 231 . 2 . 2 1 1 LNF H13 H 1 7.59 0.0 . 1 . . 485 . A 28 LNF H13 . 34741 1 232 . 2 . 2 1 1 LNF H14 H 1 8.03 0.0 . 1 . . 486 . A 28 LNF H14 . 34741 1 233 . 2 . 2 1 1 LNF H15 H 1 8.03 0.0 . 1 . . 487 . A 28 LNF H15 . 34741 1 234 . 2 . 2 1 1 LNF H16 H 1 8.30 0.0 . 1 . . 488 . A 28 LNF H16 . 34741 1 235 . 2 . 2 1 1 LNF H171 H 1 3.38 0.0 . 1 . . 489 . A 28 LNF H171 . 34741 1 236 . 2 . 2 1 1 LNF H172 H 1 3.01 0.0 . 1 . . 490 . A 28 LNF H172 . 34741 1 237 . 2 . 2 1 1 LNF H181 H 1 1.87 0.0 . 1 . . 491 . A 28 LNF H181 . 34741 1 238 . 2 . 2 1 1 LNF H182 H 1 1.87 0.0 . 1 . . 492 . A 28 LNF H182 . 34741 1 239 . 2 . 2 1 1 LNF H191 H 1 3.06 0.0 . 1 . . 493 . A 28 LNF H191 . 34741 1 240 . 2 . 2 1 1 LNF H192 H 1 3.06 0.0 . 1 . . 494 . A 28 LNF H192 . 34741 1 241 . 2 . 2 1 1 LNF H201 H 1 3.13 0.0 . 1 . . 495 . A 28 LNF H201 . 34741 1 242 . 2 . 2 1 1 LNF H202 H 1 3.13 0.0 . 1 . . 496 . A 28 LNF H202 . 34741 1 243 . 2 . 2 1 1 LNF H221 H 1 3.13 0.0 . 1 . . 497 . A 28 LNF H221 . 34741 1 244 . 2 . 2 1 1 LNF H222 H 1 3.13 0.0 . 1 . . 498 . A 28 LNF H222 . 34741 1 245 . 2 . 2 1 1 LNF H211 H 1 1.19 0.0 . 1 . . 499 . A 28 LNF H211 . 34741 1 246 . 2 . 2 1 1 LNF H212 H 1 1.19 0.0 . 1 . . 500 . A 28 LNF H212 . 34741 1 247 . 2 . 2 1 1 LNF H213 H 1 1.19 0.0 . 1 . . 501 . A 28 LNF H213 . 34741 1 248 . 2 . 2 1 1 LNF H231 H 1 1.19 0.0 . 1 . . 502 . A 28 LNF H231 . 34741 1 249 . 2 . 2 1 1 LNF H232 H 1 1.19 0.0 . 1 . . 503 . A 28 LNF H232 . 34741 1 250 . 2 . 2 1 1 LNF H233 H 1 1.19 0.0 . 1 . . 504 . A 28 LNF H233 . 34741 1 stop_ save_