data_34398 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34398 _Entry.Title ; Concerted dynamics of metallo-base pairs in an A/B-form helical transition (apo species) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-05-02 _Entry.Accession_date 2019-05-02 _Entry.Last_release_date 2019-10-11 _Entry.Original_release_date 2019-10-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34398 stop_ 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 O. Schmidt O. P. . . 34398 2 S. Jurt S. . . . 34398 3 S. Johannsen S. . . . 34398 4 A. Karimi A. . . . 34398 5 R. Sigel R. K.O. . . 34398 6 N. Luedtke N. W. . . 34398 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'A-form helix' . 34398 'B-form helix' . 34398 DNA . 34398 'mercury(II)-mediated base pair' . 34398 'metallated duplex DNA' . 34398 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34398 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 304 34398 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 . . 2019-11-05 2019-05-02 update author 'update entry citation, etc.' 34398 1 . . 2019-10-21 2019-05-02 original author 'original release' 34398 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 34244 'Concerted dynamics of metallo-base pairs in an A/B-form helical transition (major species)' 34398 BMRB 34245 'Concerted dynamics of metallo-base pairs in an A/B-form helical transition (minor species)' 34398 PDB 6FY6 'Concerted dynamics of metallo-base pairs in an A/B-form helical transition (major species)' 34398 PDB 6FY7 'Concerted dynamics of metallo-base pairs in an A/B-form helical transition (minor species)' 34398 PDB 6RLS . 34398 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34398 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31645548 _Citation.Full_citation . _Citation.Title ; Concerted dynamics of metallo-base pairs in an A/B-form helical transition ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 10 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 4818 _Citation.Page_last 4818 _Citation.Year 2019 _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 Olivia Schmidt O. P. . . 34398 1 2 Simon Jurt S. . . . 34398 1 3 Silke Johannsen S. . . . 34398 1 4 Ashkan Karimi A. . . . 34398 1 5 Roland Sigel . . . . 34398 1 6 Nathan Luedtke N. W. . . 34398 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34398 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*CP*GP*TP*CP*TP*CP*AP*TP*GP*AP*TP*AP*CP*G)-3')" _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 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 34398 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 34398 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34398 _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,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGTCTCATGATACG ; _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 14 _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 4255.778 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DC . 34398 1 2 . DG . 34398 1 3 . DT . 34398 1 4 . DC . 34398 1 5 . DT . 34398 1 6 . DC . 34398 1 7 . DA . 34398 1 8 . DT . 34398 1 9 . DG . 34398 1 10 . DA . 34398 1 11 . DT . 34398 1 12 . DA . 34398 1 13 . DC . 34398 1 14 . DG . 34398 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 34398 1 . DG 2 2 34398 1 . DT 3 3 34398 1 . DC 4 4 34398 1 . DT 5 5 34398 1 . DC 6 6 34398 1 . DA 7 7 34398 1 . DT 8 8 34398 1 . DG 9 9 34398 1 . DA 10 10 34398 1 . DT 11 11 34398 1 . DA 12 12 34398 1 . DC 13 13 34398 1 . DG 14 14 34398 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 34398 _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' . . . . . . . . . . . . . . . . . . . . 34398 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 34398 _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' . . . . . . . . . . . . . . . . 34398 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34398 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM polydeoxyribonucleotide, 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 entity_1 'natural abundance' . . 1 $entity_1 . . 0.3 . . mM . . . . 34398 1 2 NaClO4 'natural abundance' . . . . . . 50 . . mM . . . . 34398 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34398 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM polydeoxyribonucleotide, 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 entity_1 'natural abundance' . . 1 $entity_1 . . 0.3 . . mM . . . . 34398 2 2 NaClO4 'natural abundance' . . . . . . 50 . . mM . . . . 34398 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 34398 _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' 50 . mM 34398 1 pH 7.75 . pH 34398 1 pressure 1 . atm 34398 1 temperature 278 . K 34398 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 34398 _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' 50 . mM 34398 2 pH 7.35 . pD 34398 2 pressure 1 . atm 34398 2 temperature 298 . K 34398 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34398 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34398 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 34398 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34398 _Software.ID 2 _Software.Type . _Software.Name Xplor-NIH _Software.Version 2.46 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34398 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34398 2 . 'structure calculation' 34398 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34398 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34398 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34398 3 . 'peak picking' 34398 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 34398 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34398 _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 . 700 . . . 34398 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 34398 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34398 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34398 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34398 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 34398 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'For spectra measured at 298K' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.70 internal direct 1 . . . temperature 0.07 34398 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 34398 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'For spectra measured at 277K' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1 . . . temperature 0.3 34398 2 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 34398 _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' . . . 34398 1 2 '2D 1H-1H NOESY' . . . 34398 1 3 '2D 1H-1H TOCSY' . . . 34398 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DC H1' H 1 5.741 0.002 . 1 . . . . A 1 DC H1' . 34398 1 2 . 1 1 1 1 DC H2' H 1 1.980 0.003 . 1 . . . . A 1 DC H2' . 34398 1 3 . 1 1 1 1 DC H2'' H 1 2.395 0.002 . 1 . . . . A 1 DC H2'' . 34398 1 4 . 1 1 1 1 DC H3' H 1 4.645 0.001 . 1 . . . . A 1 DC H3' . 34398 1 5 . 1 1 1 1 DC H4' H 1 4.022 0.001 . 1 . . . . A 1 DC H4' . 34398 1 6 . 1 1 1 1 DC H5 H 1 5.851 0.002 . 1 . . . . A 1 DC H5 . 34398 1 7 . 1 1 1 1 DC H5' H 1 3.678 0.002 . 1 . . . . A 1 DC H5' . 34398 1 8 . 1 1 1 1 DC H5'' H 1 3.678 0.002 . 1 . . . . A 1 DC H5'' . 34398 1 9 . 1 1 1 1 DC H6 H 1 7.601 0.003 . 1 . . . . A 1 DC H6 . 34398 1 10 . 1 1 1 1 DC H41 H 1 8.094 0.001 . 1 . . . . A 1 DC H41 . 34398 1 11 . 1 1 1 1 DC H42 H 1 7.040 0.003 . 1 . . . . A 1 DC H42 . 34398 1 12 . 1 1 2 2 DG H1 H 1 12.879 0.003 . 1 . . . . A 2 DG H1 . 34398 1 13 . 1 1 2 2 DG H1' H 1 5.981 0.003 . 1 . . . . A 2 DG H1' . 34398 1 14 . 1 1 2 2 DG H2' H 1 2.625 0.003 . 1 . . . . A 2 DG H2' . 34398 1 15 . 1 1 2 2 DG H2'' H 1 2.770 0.002 . 1 . . . . A 2 DG H2'' . 34398 1 16 . 1 1 2 2 DG H3' H 1 4.916 0.001 . 1 . . . . A 2 DG H3' . 34398 1 17 . 1 1 2 2 DG H4' H 1 4.331 0.001 . 1 . . . . A 2 DG H4' . 34398 1 18 . 1 1 2 2 DG H5' H 1 4.057 0.003 . 1 . . . . A 2 DG H5' . 34398 1 19 . 1 1 2 2 DG H5'' H 1 3.987 0.003 . 1 . . . . A 2 DG H5'' . 34398 1 20 . 1 1 2 2 DG H8 H 1 7.918 0.001 . 1 . . . . A 2 DG H8 . 34398 1 21 . 1 1 3 3 DT H1' H 1 6.022 0.003 . 1 . . . . A 3 DT H1' . 34398 1 22 . 1 1 3 3 DT H2' H 1 2.136 0.002 . 1 . . . . A 3 DT H2' . 34398 1 23 . 1 1 3 3 DT H2'' H 1 2.467 0.003 . 1 . . . . A 3 DT H2'' . 34398 1 24 . 1 1 3 3 DT H3 H 1 13.870 0.004 . 1 . . . . A 3 DT H3 . 34398 1 25 . 1 1 3 3 DT H3' H 1 4.820 0.001 . 1 . . . . A 3 DT H3' . 34398 1 26 . 1 1 3 3 DT H4' H 1 4.237 0.002 . 1 . . . . A 3 DT H4' . 34398 1 27 . 1 1 3 3 DT H5' H 1 4.198 0.002 . 1 . . . . A 3 DT H5' . 34398 1 28 . 1 1 3 3 DT H5'' H 1 4.095 0.003 . 1 . . . . A 3 DT H5'' . 34398 1 29 . 1 1 3 3 DT H6 H 1 7.212 0.002 . 1 . . . . A 3 DT H6 . 34398 1 30 . 1 1 3 3 DT H71 H 1 1.380 0.002 . 1 . . . . A 3 DT H71 . 34398 1 31 . 1 1 3 3 DT H72 H 1 1.380 0.002 . 1 . . . . A 3 DT H72 . 34398 1 32 . 1 1 3 3 DT H73 H 1 1.380 0.002 . 1 . . . . A 3 DT H73 . 34398 1 33 . 1 1 4 4 DC H1' H 1 6.139 0.001 . 1 . . . . A 4 DC H1' . 34398 1 34 . 1 1 4 4 DC H2' H 1 1.881 0.003 . 1 . . . . A 4 DC H2' . 34398 1 35 . 1 1 4 4 DC H2'' H 1 2.457 0.003 . 1 . . . . A 4 DC H2'' . 34398 1 36 . 1 1 4 4 DC H3' H 1 4.775 0.001 . 1 . . . . A 4 DC H3' . 34398 1 37 . 1 1 4 4 DC H4' H 1 4.085 0.003 . 1 . . . . A 4 DC H4' . 34398 1 38 . 1 1 4 4 DC H5 H 1 5.419 0.002 . 1 . . . . A 4 DC H5 . 34398 1 39 . 1 1 4 4 DC H5' H 1 4.108 0.001 . 1 . . . . A 4 DC H5' . 34398 1 40 . 1 1 4 4 DC H5'' H 1 4.056 0.001 . 1 . . . . A 4 DC H5'' . 34398 1 41 . 1 1 4 4 DC H6 H 1 7.395 0.002 . 1 . . . . A 4 DC H6 . 34398 1 42 . 1 1 4 4 DC H41 H 1 7.784 0.006 . 1 . . . . A 4 DC H41 . 34398 1 43 . 1 1 4 4 DC H42 H 1 6.685 0.004 . 1 . . . . A 4 DC H42 . 34398 1 44 . 1 1 5 5 DT H1' H 1 5.756 0.002 . 1 . . . . A 5 DT H1' . 34398 1 45 . 1 1 5 5 DT H2' H 1 2.349 0.000 . 1 . . . . A 5 DT H2' . 34398 1 46 . 1 1 5 5 DT H2'' H 1 2.347 0.000 . 1 . . . . A 5 DT H2'' . 34398 1 47 . 1 1 5 5 DT H3 H 1 14.499 0.003 . 1 . . . . A 5 DT H3 . 34398 1 48 . 1 1 5 5 DT H3' H 1 4.858 0.002 . 1 . . . . A 5 DT H3' . 34398 1 49 . 1 1 5 5 DT H4' H 1 4.207 0.001 . 1 . . . . A 5 DT H4' . 34398 1 50 . 1 1 5 5 DT H5' H 1 4.026 0.001 . 1 . . . . A 5 DT H5' . 34398 1 51 . 1 1 5 5 DT H5'' H 1 4.026 0.001 . 1 . . . . A 5 DT H5'' . 34398 1 52 . 1 1 5 5 DT H6 H 1 7.506 0.002 . 1 . . . . A 5 DT H6 . 34398 1 53 . 1 1 5 5 DT H71 H 1 1.694 0.002 . 1 . . . . A 5 DT H71 . 34398 1 54 . 1 1 5 5 DT H72 H 1 1.694 0.002 . 1 . . . . A 5 DT H72 . 34398 1 55 . 1 1 5 5 DT H73 H 1 1.694 0.002 . 1 . . . . A 5 DT H73 . 34398 1 56 . 1 1 6 6 DC H1' H 1 5.629 0.002 . 1 . . . . A 6 DC H1' . 34398 1 57 . 1 1 6 6 DC H2' H 1 2.047 0.002 . 1 . . . . A 6 DC H2' . 34398 1 58 . 1 1 6 6 DC H2'' H 1 2.391 0.002 . 1 . . . . A 6 DC H2'' . 34398 1 59 . 1 1 6 6 DC H3' H 1 4.759 0.002 . 1 . . . . A 6 DC H3' . 34398 1 60 . 1 1 6 6 DC H4' H 1 4.101 0.003 . 1 . . . . A 6 DC H4' . 34398 1 61 . 1 1 6 6 DC H5 H 1 5.671 0.002 . 1 . . . . A 6 DC H5 . 34398 1 62 . 1 1 6 6 DC H6 H 1 7.515 0.003 . 1 . . . . A 6 DC H6 . 34398 1 63 . 1 1 6 6 DC H41 H 1 8.301 0.003 . 1 . . . . A 6 DC H41 . 34398 1 64 . 1 1 6 6 DC H42 H 1 6.922 0.005 . 1 . . . . A 6 DC H42 . 34398 1 65 . 1 1 7 7 DA H1' H 1 6.139 0.002 . 1 . . . . A 7 DA H1' . 34398 1 66 . 1 1 7 7 DA H2 H 1 7.502 0.002 . 1 . . . . A 7 DA H2 . 34398 1 67 . 1 1 7 7 DA H2' H 1 2.590 0.002 . 1 . . . . A 7 DA H2' . 34398 1 68 . 1 1 7 7 DA H2'' H 1 2.840 0.002 . 1 . . . . A 7 DA H2'' . 34398 1 69 . 1 1 7 7 DA H3' H 1 4.944 0.001 . 1 . . . . A 7 DA H3' . 34398 1 70 . 1 1 7 7 DA H4' H 1 4.340 0.003 . 1 . . . . A 7 DA H4' . 34398 1 71 . 1 1 7 7 DA H5' H 1 4.104 0.003 . 1 . . . . A 7 DA H5' . 34398 1 72 . 1 1 7 7 DA H5'' H 1 4.008 0.003 . 1 . . . . A 7 DA H5'' . 34398 1 73 . 1 1 7 7 DA H8 H 1 8.230 0.002 . 1 . . . . A 7 DA H8 . 34398 1 74 . 1 1 7 7 DA H61 H 1 7.654 0.004 . 1 . . . . A 7 DA H61 . 34398 1 75 . 1 1 7 7 DA H62 H 1 6.251 0.001 . 1 . . . . A 7 DA H62 . 34398 1 76 . 1 1 8 8 DT H1' H 1 5.583 0.002 . 1 . . . . A 8 DT H1' . 34398 1 77 . 1 1 8 8 DT H2' H 1 1.867 0.002 . 1 . . . . A 8 DT H2' . 34398 1 78 . 1 1 8 8 DT H2'' H 1 2.272 0.003 . 1 . . . . A 8 DT H2'' . 34398 1 79 . 1 1 8 8 DT H3 H 1 13.411 0.002 . 1 . . . . A 8 DT H3 . 34398 1 80 . 1 1 8 8 DT H3' H 1 4.773 0.001 . 1 . . . . A 8 DT H3' . 34398 1 81 . 1 1 8 8 DT H4' H 1 4.048 0.004 . 1 . . . . A 8 DT H4' . 34398 1 82 . 1 1 8 8 DT H5' H 1 4.168 0.004 . 1 . . . . A 8 DT H5' . 34398 1 83 . 1 1 8 8 DT H5'' H 1 3.992 0.004 . 1 . . . . A 8 DT H5'' . 34398 1 84 . 1 1 8 8 DT H6 H 1 7.001 0.001 . 1 . . . . A 8 DT H6 . 34398 1 85 . 1 1 8 8 DT H71 H 1 1.339 0.003 . 1 . . . . A 8 DT H71 . 34398 1 86 . 1 1 8 8 DT H72 H 1 1.339 0.003 . 1 . . . . A 8 DT H72 . 34398 1 87 . 1 1 8 8 DT H73 H 1 1.339 0.003 . 1 . . . . A 8 DT H73 . 34398 1 88 . 1 1 9 9 DG H1 H 1 12.184 0.002 . 1 . . . . A 9 DG H1 . 34398 1 89 . 1 1 9 9 DG H1' H 1 5.458 0.001 . 1 . . . . A 9 DG H1' . 34398 1 90 . 1 1 9 9 DG H2' H 1 2.533 0.003 . 1 . . . . A 9 DG H2' . 34398 1 91 . 1 1 9 9 DG H2'' H 1 2.646 0.003 . 1 . . . . A 9 DG H2'' . 34398 1 92 . 1 1 9 9 DG H3' H 1 4.901 0.002 . 1 . . . . A 9 DG H3' . 34398 1 93 . 1 1 9 9 DG H4' H 1 4.260 0.001 . 1 . . . . A 9 DG H4' . 34398 1 94 . 1 1 9 9 DG H5' H 1 4.036 0.004 . 1 . . . . A 9 DG H5' . 34398 1 95 . 1 1 9 9 DG H5'' H 1 3.982 0.003 . 1 . . . . A 9 DG H5'' . 34398 1 96 . 1 1 9 9 DG H8 H 1 7.703 0.001 . 1 . . . . A 9 DG H8 . 34398 1 97 . 1 1 9 9 DG H21 H 1 7.090 0.000 . 1 . . . . A 9 DG H21 . 34398 1 98 . 1 1 9 9 DG H22 H 1 5.060 0.000 . 1 . . . . A 9 DG H22 . 34398 1 99 . 1 1 10 10 DA H1' H 1 6.080 0.001 . 1 . . . . A 10 DA H1' . 34398 1 100 . 1 1 10 10 DA H2 H 1 7.700 0.002 . 1 . . . . A 10 DA H2 . 34398 1 101 . 1 1 10 10 DA H2' H 1 2.510 0.003 . 1 . . . . A 10 DA H2' . 34398 1 102 . 1 1 10 10 DA H2'' H 1 2.763 0.005 . 1 . . . . A 10 DA H2'' . 34398 1 103 . 1 1 10 10 DA H3' H 1 4.910 0.002 . 1 . . . . A 10 DA H3' . 34398 1 104 . 1 1 10 10 DA H4' H 1 4.374 0.001 . 1 . . . . A 10 DA H4' . 34398 1 105 . 1 1 10 10 DA H5' H 1 4.140 0.003 . 1 . . . . A 10 DA H5' . 34398 1 106 . 1 1 10 10 DA H5'' H 1 4.140 0.003 . 1 . . . . A 10 DA H5'' . 34398 1 107 . 1 1 10 10 DA H8 H 1 8.072 0.001 . 1 . . . . A 10 DA H8 . 34398 1 108 . 1 1 10 10 DA H61 H 1 7.170 0.009 . 1 . . . . A 10 DA H61 . 34398 1 109 . 1 1 10 10 DA H62 H 1 5.856 0.001 . 1 . . . . A 10 DA H62 . 34398 1 110 . 1 1 11 11 DT H1' H 1 5.642 0.003 . 1 . . . . A 11 DT H1' . 34398 1 111 . 1 1 11 11 DT H2' H 1 1.330 0.003 . 1 . . . . A 11 DT H2' . 34398 1 112 . 1 1 11 11 DT H2'' H 1 1.966 0.002 . 1 . . . . A 11 DT H2'' . 34398 1 113 . 1 1 11 11 DT H3 H 1 11.065 0.003 . 1 . . . . A 11 DT H3 . 34398 1 114 . 1 1 11 11 DT H3' H 1 4.712 0.002 . 1 . . . . A 11 DT H3' . 34398 1 115 . 1 1 11 11 DT H4' H 1 3.940 0.002 . 1 . . . . A 11 DT H4' . 34398 1 116 . 1 1 11 11 DT H5' H 1 4.013 0.005 . 1 . . . . A 11 DT H5' . 34398 1 117 . 1 1 11 11 DT H5'' H 1 4.152 0.008 . 1 . . . . A 11 DT H5'' . 34398 1 118 . 1 1 11 11 DT H6 H 1 6.770 0.001 . 1 . . . . A 11 DT H6 . 34398 1 119 . 1 1 11 11 DT H71 H 1 1.140 0.002 . 1 . . . . A 11 DT H71 . 34398 1 120 . 1 1 11 11 DT H72 H 1 1.140 0.002 . 1 . . . . A 11 DT H72 . 34398 1 121 . 1 1 11 11 DT H73 H 1 1.140 0.002 . 1 . . . . A 11 DT H73 . 34398 1 122 . 1 1 12 12 DA H1' H 1 6.037 0.002 . 1 . . . . A 12 DA H1' . 34398 1 123 . 1 1 12 12 DA H2 H 1 7.867 0.002 . 1 . . . . A 12 DA H2 . 34398 1 124 . 1 1 12 12 DA H2' H 1 2.748 0.004 . 1 . . . . A 12 DA H2' . 34398 1 125 . 1 1 12 12 DA H2'' H 1 2.726 0.002 . 1 . . . . A 12 DA H2'' . 34398 1 126 . 1 1 12 12 DA H3' H 1 4.941 0.002 . 1 . . . . A 12 DA H3' . 34398 1 127 . 1 1 12 12 DA H4' H 1 4.330 0.001 . 1 . . . . A 12 DA H4' . 34398 1 128 . 1 1 12 12 DA H5' H 1 4.024 0.003 . 1 . . . . A 12 DA H5' . 34398 1 129 . 1 1 12 12 DA H5'' H 1 3.939 0.002 . 1 . . . . A 12 DA H5'' . 34398 1 130 . 1 1 12 12 DA H8 H 1 8.221 0.003 . 1 . . . . A 12 DA H8 . 34398 1 131 . 1 1 12 12 DA H61 H 1 7.538 0.000 . 1 . . . . A 12 DA H61 . 34398 1 132 . 1 1 13 13 DC H1' H 1 5.592 0.002 . 1 . . . . A 13 DC H1' . 34398 1 133 . 1 1 13 13 DC H2' H 1 1.812 0.003 . 1 . . . . A 13 DC H2' . 34398 1 134 . 1 1 13 13 DC H2'' H 1 2.234 0.002 . 1 . . . . A 13 DC H2'' . 34398 1 135 . 1 1 13 13 DC H3' H 1 4.656 0.001 . 1 . . . . A 13 DC H3' . 34398 1 136 . 1 1 13 13 DC H4' H 1 4.089 0.003 . 1 . . . . A 13 DC H4' . 34398 1 137 . 1 1 13 13 DC H5 H 1 5.318 0.001 . 1 . . . . A 13 DC H5 . 34398 1 138 . 1 1 13 13 DC H5' H 1 4.160 0.003 . 1 . . . . A 13 DC H5' . 34398 1 139 . 1 1 13 13 DC H5'' H 1 4.042 0.004 . 1 . . . . A 13 DC H5'' . 34398 1 140 . 1 1 13 13 DC H6 H 1 7.234 0.002 . 1 . . . . A 13 DC H6 . 34398 1 141 . 1 1 13 13 DC H41 H 1 8.146 0.000 . 1 . . . . A 13 DC H41 . 34398 1 142 . 1 1 13 13 DC H42 H 1 6.742 0.003 . 1 . . . . A 13 DC H42 . 34398 1 143 . 1 1 14 14 DG H1 H 1 13.014 0.006 . 1 . . . . A 14 DG H1 . 34398 1 144 . 1 1 14 14 DG H1' H 1 6.102 0.002 . 1 . . . . A 14 DG H1' . 34398 1 145 . 1 1 14 14 DG H2' H 1 2.527 0.001 . 1 . . . . A 14 DG H2' . 34398 1 146 . 1 1 14 14 DG H2'' H 1 2.306 0.001 . 1 . . . . A 14 DG H2'' . 34398 1 147 . 1 1 14 14 DG H3' H 1 4.593 0.001 . 1 . . . . A 14 DG H3' . 34398 1 148 . 1 1 14 14 DG H4' H 1 4.113 0.001 . 1 . . . . A 14 DG H4' . 34398 1 149 . 1 1 14 14 DG H5' H 1 4.008 0.001 . 1 . . . . A 14 DG H5' . 34398 1 150 . 1 1 14 14 DG H5'' H 1 4.008 0.001 . 1 . . . . A 14 DG H5'' . 34398 1 151 . 1 1 14 14 DG H8 H 1 7.827 0.001 . 1 . . . . A 14 DG H8 . 34398 1 152 . 1 1 14 14 DG H22 H 1 4.960 0.000 . 1 . . . . A 14 DG H22 . 34398 1 153 . 2 1 1 1 DC H1' H 1 5.741 0.002 . 1 . . . . B 15 DC H1' . 34398 1 154 . 2 1 1 1 DC H2' H 1 1.980 0.003 . 1 . . . . B 15 DC H2' . 34398 1 155 . 2 1 1 1 DC H2'' H 1 2.395 0.002 . 1 . . . . B 15 DC H2'' . 34398 1 156 . 2 1 1 1 DC H3' H 1 4.645 0.001 . 1 . . . . B 15 DC H3' . 34398 1 157 . 2 1 1 1 DC H4' H 1 4.022 0.001 . 1 . . . . B 15 DC H4' . 34398 1 158 . 2 1 1 1 DC H5 H 1 5.851 0.002 . 1 . . . . B 15 DC H5 . 34398 1 159 . 2 1 1 1 DC H5' H 1 3.678 0.002 . 1 . . . . B 15 DC H5' . 34398 1 160 . 2 1 1 1 DC H5'' H 1 3.678 0.002 . 1 . . . . B 15 DC H5'' . 34398 1 161 . 2 1 1 1 DC H6 H 1 7.601 0.003 . 1 . . . . B 15 DC H6 . 34398 1 162 . 2 1 1 1 DC H41 H 1 8.094 0.001 . 1 . . . . B 15 DC H41 . 34398 1 163 . 2 1 1 1 DC H42 H 1 7.040 0.003 . 1 . . . . B 15 DC H42 . 34398 1 164 . 2 1 2 2 DG H1 H 1 12.879 0.003 . 1 . . . . B 16 DG H1 . 34398 1 165 . 2 1 2 2 DG H1' H 1 5.981 0.003 . 1 . . . . B 16 DG H1' . 34398 1 166 . 2 1 2 2 DG H2' H 1 2.625 0.003 . 1 . . . . B 16 DG H2' . 34398 1 167 . 2 1 2 2 DG H2'' H 1 2.770 0.002 . 1 . . . . B 16 DG H2'' . 34398 1 168 . 2 1 2 2 DG H3' H 1 4.916 0.001 . 1 . . . . B 16 DG H3' . 34398 1 169 . 2 1 2 2 DG H4' H 1 4.331 0.001 . 1 . . . . B 16 DG H4' . 34398 1 170 . 2 1 2 2 DG H5' H 1 4.057 0.003 . 1 . . . . B 16 DG H5' . 34398 1 171 . 2 1 2 2 DG H5'' H 1 3.987 0.003 . 1 . . . . B 16 DG H5'' . 34398 1 172 . 2 1 2 2 DG H8 H 1 7.918 0.001 . 1 . . . . B 16 DG H8 . 34398 1 173 . 2 1 3 3 DT H1' H 1 6.022 0.003 . 1 . . . . B 17 DT H1' . 34398 1 174 . 2 1 3 3 DT H2' H 1 2.136 0.002 . 1 . . . . B 17 DT H2' . 34398 1 175 . 2 1 3 3 DT H2'' H 1 2.467 0.003 . 1 . . . . B 17 DT H2'' . 34398 1 176 . 2 1 3 3 DT H3 H 1 13.870 0.004 . 1 . . . . B 17 DT H3 . 34398 1 177 . 2 1 3 3 DT H3' H 1 4.820 0.001 . 1 . . . . B 17 DT H3' . 34398 1 178 . 2 1 3 3 DT H4' H 1 4.237 0.002 . 1 . . . . B 17 DT H4' . 34398 1 179 . 2 1 3 3 DT H5' H 1 4.198 0.002 . 1 . . . . B 17 DT H5' . 34398 1 180 . 2 1 3 3 DT H5'' H 1 4.095 0.003 . 1 . . . . B 17 DT H5'' . 34398 1 181 . 2 1 3 3 DT H6 H 1 7.212 0.002 . 1 . . . . B 17 DT H6 . 34398 1 182 . 2 1 3 3 DT H71 H 1 1.380 0.002 . 1 . . . . B 17 DT H71 . 34398 1 183 . 2 1 3 3 DT H72 H 1 1.380 0.002 . 1 . . . . B 17 DT H72 . 34398 1 184 . 2 1 3 3 DT H73 H 1 1.380 0.002 . 1 . . . . B 17 DT H73 . 34398 1 185 . 2 1 4 4 DC H1' H 1 6.139 0.001 . 1 . . . . B 18 DC H1' . 34398 1 186 . 2 1 4 4 DC H2' H 1 1.881 0.003 . 1 . . . . B 18 DC H2' . 34398 1 187 . 2 1 4 4 DC H2'' H 1 2.457 0.003 . 1 . . . . B 18 DC H2'' . 34398 1 188 . 2 1 4 4 DC H3' H 1 4.775 0.001 . 1 . . . . B 18 DC H3' . 34398 1 189 . 2 1 4 4 DC H4' H 1 4.085 0.003 . 1 . . . . B 18 DC H4' . 34398 1 190 . 2 1 4 4 DC H5 H 1 5.419 0.002 . 1 . . . . B 18 DC H5 . 34398 1 191 . 2 1 4 4 DC H5' H 1 4.108 0.001 . 1 . . . . B 18 DC H5' . 34398 1 192 . 2 1 4 4 DC H5'' H 1 4.056 0.001 . 1 . . . . B 18 DC H5'' . 34398 1 193 . 2 1 4 4 DC H6 H 1 7.395 0.002 . 1 . . . . B 18 DC H6 . 34398 1 194 . 2 1 4 4 DC H41 H 1 7.784 0.006 . 1 . . . . B 18 DC H41 . 34398 1 195 . 2 1 4 4 DC H42 H 1 6.685 0.004 . 1 . . . . B 18 DC H42 . 34398 1 196 . 2 1 5 5 DT H1' H 1 5.756 0.002 . 1 . . . . B 19 DT H1' . 34398 1 197 . 2 1 5 5 DT H2' H 1 2.349 0.000 . 1 . . . . B 19 DT H2' . 34398 1 198 . 2 1 5 5 DT H2'' H 1 2.347 0.000 . 1 . . . . B 19 DT H2'' . 34398 1 199 . 2 1 5 5 DT H3 H 1 14.499 0.003 . 1 . . . . B 19 DT H3 . 34398 1 200 . 2 1 5 5 DT H3' H 1 4.858 0.002 . 1 . . . . B 19 DT H3' . 34398 1 201 . 2 1 5 5 DT H4' H 1 4.207 0.001 . 1 . . . . B 19 DT H4' . 34398 1 202 . 2 1 5 5 DT H5' H 1 4.026 0.001 . 1 . . . . B 19 DT H5' . 34398 1 203 . 2 1 5 5 DT H5'' H 1 4.026 0.001 . 1 . . . . B 19 DT H5'' . 34398 1 204 . 2 1 5 5 DT H6 H 1 7.506 0.002 . 1 . . . . B 19 DT H6 . 34398 1 205 . 2 1 5 5 DT H71 H 1 1.694 0.002 . 1 . . . . B 19 DT H71 . 34398 1 206 . 2 1 5 5 DT H72 H 1 1.694 0.002 . 1 . . . . B 19 DT H72 . 34398 1 207 . 2 1 5 5 DT H73 H 1 1.694 0.002 . 1 . . . . B 19 DT H73 . 34398 1 208 . 2 1 6 6 DC H1' H 1 5.629 0.002 . 1 . . . . B 20 DC H1' . 34398 1 209 . 2 1 6 6 DC H2' H 1 2.047 0.002 . 1 . . . . B 20 DC H2' . 34398 1 210 . 2 1 6 6 DC H2'' H 1 2.391 0.002 . 1 . . . . B 20 DC H2'' . 34398 1 211 . 2 1 6 6 DC H3' H 1 4.759 0.002 . 1 . . . . B 20 DC H3' . 34398 1 212 . 2 1 6 6 DC H4' H 1 4.101 0.003 . 1 . . . . B 20 DC H4' . 34398 1 213 . 2 1 6 6 DC H5 H 1 5.671 0.002 . 1 . . . . B 20 DC H5 . 34398 1 214 . 2 1 6 6 DC H6 H 1 7.515 0.003 . 1 . . . . B 20 DC H6 . 34398 1 215 . 2 1 6 6 DC H41 H 1 8.301 0.003 . 1 . . . . B 20 DC H41 . 34398 1 216 . 2 1 6 6 DC H42 H 1 6.922 0.005 . 1 . . . . B 20 DC H42 . 34398 1 217 . 2 1 7 7 DA H1' H 1 6.139 0.002 . 1 . . . . B 21 DA H1' . 34398 1 218 . 2 1 7 7 DA H2 H 1 7.502 0.002 . 1 . . . . B 21 DA H2 . 34398 1 219 . 2 1 7 7 DA H2' H 1 2.590 0.002 . 1 . . . . B 21 DA H2' . 34398 1 220 . 2 1 7 7 DA H2'' H 1 2.840 0.002 . 1 . . . . B 21 DA H2'' . 34398 1 221 . 2 1 7 7 DA H3' H 1 4.944 0.001 . 1 . . . . B 21 DA H3' . 34398 1 222 . 2 1 7 7 DA H4' H 1 4.340 0.003 . 1 . . . . B 21 DA H4' . 34398 1 223 . 2 1 7 7 DA H5' H 1 4.104 0.003 . 1 . . . . B 21 DA H5' . 34398 1 224 . 2 1 7 7 DA H5'' H 1 4.008 0.003 . 1 . . . . B 21 DA H5'' . 34398 1 225 . 2 1 7 7 DA H8 H 1 8.230 0.002 . 1 . . . . B 21 DA H8 . 34398 1 226 . 2 1 7 7 DA H61 H 1 7.654 0.004 . 1 . . . . B 21 DA H61 . 34398 1 227 . 2 1 7 7 DA H62 H 1 6.251 0.001 . 1 . . . . B 21 DA H62 . 34398 1 228 . 2 1 8 8 DT H1' H 1 5.583 0.002 . 1 . . . . B 22 DT H1' . 34398 1 229 . 2 1 8 8 DT H2' H 1 1.867 0.002 . 1 . . . . B 22 DT H2' . 34398 1 230 . 2 1 8 8 DT H2'' H 1 2.272 0.003 . 1 . . . . B 22 DT H2'' . 34398 1 231 . 2 1 8 8 DT H3 H 1 13.411 0.002 . 1 . . . . B 22 DT H3 . 34398 1 232 . 2 1 8 8 DT H3' H 1 4.773 0.001 . 1 . . . . B 22 DT H3' . 34398 1 233 . 2 1 8 8 DT H4' H 1 4.048 0.004 . 1 . . . . B 22 DT H4' . 34398 1 234 . 2 1 8 8 DT H5' H 1 4.168 0.004 . 1 . . . . B 22 DT H5' . 34398 1 235 . 2 1 8 8 DT H5'' H 1 3.992 0.004 . 1 . . . . B 22 DT H5'' . 34398 1 236 . 2 1 8 8 DT H6 H 1 7.001 0.001 . 1 . . . . B 22 DT H6 . 34398 1 237 . 2 1 8 8 DT H71 H 1 1.339 0.003 . 1 . . . . B 22 DT H71 . 34398 1 238 . 2 1 8 8 DT H72 H 1 1.339 0.003 . 1 . . . . B 22 DT H72 . 34398 1 239 . 2 1 8 8 DT H73 H 1 1.339 0.003 . 1 . . . . B 22 DT H73 . 34398 1 240 . 2 1 9 9 DG H1 H 1 12.184 0.002 . 1 . . . . B 23 DG H1 . 34398 1 241 . 2 1 9 9 DG H1' H 1 5.458 0.001 . 1 . . . . B 23 DG H1' . 34398 1 242 . 2 1 9 9 DG H2' H 1 2.533 0.003 . 1 . . . . B 23 DG H2' . 34398 1 243 . 2 1 9 9 DG H2'' H 1 2.646 0.003 . 1 . . . . B 23 DG H2'' . 34398 1 244 . 2 1 9 9 DG H3' H 1 4.901 0.002 . 1 . . . . B 23 DG H3' . 34398 1 245 . 2 1 9 9 DG H4' H 1 4.260 0.001 . 1 . . . . B 23 DG H4' . 34398 1 246 . 2 1 9 9 DG H5' H 1 4.036 0.004 . 1 . . . . B 23 DG H5' . 34398 1 247 . 2 1 9 9 DG H5'' H 1 3.982 0.003 . 1 . . . . B 23 DG H5'' . 34398 1 248 . 2 1 9 9 DG H8 H 1 7.703 0.001 . 1 . . . . B 23 DG H8 . 34398 1 249 . 2 1 9 9 DG H21 H 1 7.090 0.000 . 1 . . . . B 23 DG H21 . 34398 1 250 . 2 1 9 9 DG H22 H 1 5.060 0.000 . 1 . . . . B 23 DG H22 . 34398 1 251 . 2 1 10 10 DA H1' H 1 6.080 0.001 . 1 . . . . B 24 DA H1' . 34398 1 252 . 2 1 10 10 DA H2 H 1 7.700 0.002 . 1 . . . . B 24 DA H2 . 34398 1 253 . 2 1 10 10 DA H2' H 1 2.510 0.003 . 1 . . . . B 24 DA H2' . 34398 1 254 . 2 1 10 10 DA H2'' H 1 2.763 0.005 . 1 . . . . B 24 DA H2'' . 34398 1 255 . 2 1 10 10 DA H3' H 1 4.910 0.002 . 1 . . . . B 24 DA H3' . 34398 1 256 . 2 1 10 10 DA H4' H 1 4.374 0.001 . 1 . . . . B 24 DA H4' . 34398 1 257 . 2 1 10 10 DA H5' H 1 4.140 0.003 . 1 . . . . B 24 DA H5' . 34398 1 258 . 2 1 10 10 DA H5'' H 1 4.140 0.003 . 1 . . . . B 24 DA H5'' . 34398 1 259 . 2 1 10 10 DA H8 H 1 8.072 0.001 . 1 . . . . B 24 DA H8 . 34398 1 260 . 2 1 10 10 DA H61 H 1 7.170 0.009 . 1 . . . . B 24 DA H61 . 34398 1 261 . 2 1 10 10 DA H62 H 1 5.856 0.001 . 1 . . . . B 24 DA H62 . 34398 1 262 . 2 1 11 11 DT H1' H 1 5.642 0.003 . 1 . . . . B 25 DT H1' . 34398 1 263 . 2 1 11 11 DT H2' H 1 1.330 0.003 . 1 . . . . B 25 DT H2' . 34398 1 264 . 2 1 11 11 DT H2'' H 1 1.966 0.002 . 1 . . . . B 25 DT H2'' . 34398 1 265 . 2 1 11 11 DT H3 H 1 11.065 0.003 . 1 . . . . B 25 DT H3 . 34398 1 266 . 2 1 11 11 DT H3' H 1 4.712 0.002 . 1 . . . . B 25 DT H3' . 34398 1 267 . 2 1 11 11 DT H4' H 1 3.940 0.002 . 1 . . . . B 25 DT H4' . 34398 1 268 . 2 1 11 11 DT H5' H 1 4.013 0.005 . 1 . . . . B 25 DT H5' . 34398 1 269 . 2 1 11 11 DT H5'' H 1 4.152 0.008 . 1 . . . . B 25 DT H5'' . 34398 1 270 . 2 1 11 11 DT H6 H 1 6.770 0.001 . 1 . . . . B 25 DT H6 . 34398 1 271 . 2 1 11 11 DT H71 H 1 1.140 0.002 . 1 . . . . B 25 DT H71 . 34398 1 272 . 2 1 11 11 DT H72 H 1 1.140 0.002 . 1 . . . . B 25 DT H72 . 34398 1 273 . 2 1 11 11 DT H73 H 1 1.140 0.002 . 1 . . . . B 25 DT H73 . 34398 1 274 . 2 1 12 12 DA H1' H 1 6.037 0.002 . 1 . . . . B 26 DA H1' . 34398 1 275 . 2 1 12 12 DA H2 H 1 7.867 0.002 . 1 . . . . B 26 DA H2 . 34398 1 276 . 2 1 12 12 DA H2' H 1 2.748 0.004 . 1 . . . . B 26 DA H2' . 34398 1 277 . 2 1 12 12 DA H2'' H 1 2.726 0.002 . 1 . . . . B 26 DA H2'' . 34398 1 278 . 2 1 12 12 DA H3' H 1 4.941 0.002 . 1 . . . . B 26 DA H3' . 34398 1 279 . 2 1 12 12 DA H4' H 1 4.330 0.001 . 1 . . . . B 26 DA H4' . 34398 1 280 . 2 1 12 12 DA H5' H 1 4.024 0.003 . 1 . . . . B 26 DA H5' . 34398 1 281 . 2 1 12 12 DA H5'' H 1 3.939 0.002 . 1 . . . . B 26 DA H5'' . 34398 1 282 . 2 1 12 12 DA H8 H 1 8.221 0.003 . 1 . . . . B 26 DA H8 . 34398 1 283 . 2 1 12 12 DA H61 H 1 7.538 0.000 . 1 . . . . B 26 DA H61 . 34398 1 284 . 2 1 13 13 DC H1' H 1 5.592 0.002 . 1 . . . . B 27 DC H1' . 34398 1 285 . 2 1 13 13 DC H2' H 1 1.812 0.003 . 1 . . . . B 27 DC H2' . 34398 1 286 . 2 1 13 13 DC H2'' H 1 2.234 0.002 . 1 . . . . B 27 DC H2'' . 34398 1 287 . 2 1 13 13 DC H3' H 1 4.656 0.001 . 1 . . . . B 27 DC H3' . 34398 1 288 . 2 1 13 13 DC H4' H 1 4.089 0.003 . 1 . . . . B 27 DC H4' . 34398 1 289 . 2 1 13 13 DC H5 H 1 5.318 0.001 . 1 . . . . B 27 DC H5 . 34398 1 290 . 2 1 13 13 DC H5' H 1 4.160 0.003 . 1 . . . . B 27 DC H5' . 34398 1 291 . 2 1 13 13 DC H5'' H 1 4.042 0.004 . 1 . . . . B 27 DC H5'' . 34398 1 292 . 2 1 13 13 DC H6 H 1 7.234 0.002 . 1 . . . . B 27 DC H6 . 34398 1 293 . 2 1 13 13 DC H41 H 1 8.146 0.000 . 1 . . . . B 27 DC H41 . 34398 1 294 . 2 1 13 13 DC H42 H 1 6.742 0.003 . 1 . . . . B 27 DC H42 . 34398 1 295 . 2 1 14 14 DG H1 H 1 13.014 0.006 . 1 . . . . B 28 DG H1 . 34398 1 296 . 2 1 14 14 DG H1' H 1 6.102 0.002 . 1 . . . . B 28 DG H1' . 34398 1 297 . 2 1 14 14 DG H2' H 1 2.527 0.001 . 1 . . . . B 28 DG H2' . 34398 1 298 . 2 1 14 14 DG H2'' H 1 2.306 0.001 . 1 . . . . B 28 DG H2'' . 34398 1 299 . 2 1 14 14 DG H3' H 1 4.593 0.001 . 1 . . . . B 28 DG H3' . 34398 1 300 . 2 1 14 14 DG H4' H 1 4.113 0.001 . 1 . . . . B 28 DG H4' . 34398 1 301 . 2 1 14 14 DG H5' H 1 4.008 0.001 . 1 . . . . B 28 DG H5' . 34398 1 302 . 2 1 14 14 DG H5'' H 1 4.008 0.001 . 1 . . . . B 28 DG H5'' . 34398 1 303 . 2 1 14 14 DG H8 H 1 7.827 0.001 . 1 . . . . B 28 DG H8 . 34398 1 304 . 2 1 14 14 DG H22 H 1 4.960 0.000 . 1 . . . . B 28 DG H22 . 34398 1 stop_ save_