data_50613 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50613 _Entry.Title ; U8 DNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-02 _Entry.Accession_date 2020-12-02 _Entry.Last_release_date 2020-12-02 _Entry.Original_release_date 2020-12-02 _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 _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _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 Gary Meints . A. . 0000-0001-6967-7966 50613 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 10 50613 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 160 50613 '31P chemical shifts' 88 50613 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-05-28 . original BMRB . 50613 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50610 'T9 DNA' 50613 BMRB 50611 'U9 DNA' 50613 BMRB 50614 'dhU3 DNA' 50613 BMRB 50615 'DDD DNA' 50613 BMRB 50616 'A3T3 DNA' 50613 BMRB 50617 'MeC9 DNA' 50613 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50613 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33689312 _Citation.DOI 10.1021/acs.biochem.0c00784 _Citation.Full_citation . _Citation.Title ; Single-Base Lesions and Mismatches Alter the Backbone Conformational Dynamics in DNA. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 60 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _Citation.Journal_CSD . _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 873 _Citation.Page_last 885 _Citation.Year 2021 _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 M Westwood M. N. . . 50613 1 2 K Ljunggren K. D. . . 50613 1 3 Benjamin Boyd B. . . . 50613 1 4 Jaclyn Becker J. . . . 50613 1 5 Tammy Dwyer T. J. . . 50613 1 6 Gary Meints G. A. . . 50613 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50613 _Assembly.ID 1 _Assembly.Name DNA _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 DNA 1 $entity_1 . . yes native yes no . . . 50613 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50613 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGCGAATUCGCG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Contains U:A base pair' _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'DNA containing U:G mismatch' 50613 1 stop_ 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 . 50613 1 2 . DG . 50613 1 3 . DC . 50613 1 4 . DG . 50613 1 5 . DA . 50613 1 6 . DA . 50613 1 7 . DT . 50613 1 8 . DU . 50613 1 9 . DC . 50613 1 10 . DG . 50613 1 11 . DC . 50613 1 12 . DG . 50613 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 50613 1 . DG 2 2 50613 1 . DC 3 3 50613 1 . DG 4 4 50613 1 . DA 5 5 50613 1 . DA 6 6 50613 1 . DT 7 7 50613 1 . DU 8 8 50613 1 . DC 9 9 50613 1 . DG 10 10 50613 1 . DC 11 11 50613 1 . DG 12 12 50613 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50613 _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 . . synthetic . . . . . . . . . . . . . . . . . . . . . . 50613 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50613 _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' . . . . . . . . . . . . . . . . 50613 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50613 _Sample.ID 1 _Sample.Name 'U8 DNA' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM 0.1 . . . 50613 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 50613 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard buffer conditions, 278K' _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' 25 5 mM 50613 1 pH 7.4 . pH 50613 1 pressure 1 . atm 50613 1 temperature 278 . K 50613 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 50613 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'Standard buffer conditions, 283K' _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' 25 5 mM 50613 2 pH 7.4 . pH 50613 2 pressure 1 . atm 50613 2 temperature 283 . K 50613 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 50613 _Sample_condition_list.ID 3 _Sample_condition_list.Name 'Standard buffer conditions, 288K' _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' 25 5 mM 50613 3 pH 7.4 . pH 50613 3 pressure 1 . atm 50613 3 temperature 288 . K 50613 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 50613 _Sample_condition_list.ID 4 _Sample_condition_list.Name 'Standard buffer conditions, 293K' _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' 25 5 mM 50613 4 pH 7.4 . pH 50613 4 pressure 1 . atm 50613 4 temperature 293 . K 50613 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 50613 _Sample_condition_list.ID 5 _Sample_condition_list.Name 'Standard buffer conditions, 298K' _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' 25 5 mM 50613 5 pH 7.4 . pH 50613 5 pressure 1 . atm 50613 5 temperature 298 . K 50613 5 stop_ save_ save_sample_conditions_6 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_6 _Sample_condition_list.Entry_ID 50613 _Sample_condition_list.ID 6 _Sample_condition_list.Name 'Standard buffer conditions, 303K' _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' 25 5 mM 50613 6 pH 7.4 . pH 50613 6 pressure 1 . atm 50613 6 temperature 303 . K 50613 6 stop_ save_ save_sample_conditions_7 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_7 _Sample_condition_list.Entry_ID 50613 _Sample_condition_list.ID 7 _Sample_condition_list.Name 'Standard buffer conditions, 308K' _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' 25 5 mM 50613 7 pH 7.4 . pH 50613 7 pressure 1 . atm 50613 7 temperature 308 . K 50613 7 stop_ save_ save_sample_conditions_8 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_8 _Sample_condition_list.Entry_ID 50613 _Sample_condition_list.ID 8 _Sample_condition_list.Name 'Standard buffer conditions, 313K' _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' 25 5 mM 50613 8 pH 7.4 . pH 50613 8 pressure 1 . atm 50613 8 temperature 313 . K 50613 8 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50613 _Software.ID 1 _Software.Type . _Software.Name VNMRj _Software.Version 4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50613 1 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 50613 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian INOVA' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50613 _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 TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 5 $sample_conditions_5 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50613 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 5 $sample_conditions_5 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50613 1 3 '2D 1H-31P HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 5 $sample_conditions_5 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50613 1 4 '1D 31P' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50613 1 5 '1D 31P' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50613 1 6 '1D 31P' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50613 1 7 '1D 31P' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50613 1 8 '1D 31P' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 5 $sample_conditions_5 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50613 1 9 '1D 31P' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 6 $sample_conditions_6 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50613 1 10 '1D 31P' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 7 $sample_conditions_7 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50613 1 11 '1D 31P' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 8 $sample_conditions_8 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50613 1 12 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50613 1 13 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50613 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 50613 _Computing_platform.ID 1 _Computing_platform.Name 'ACD Lab Spectrus Processor' _Computing_platform.Reference_ID . _Computing_platform.Site 'Missouri State University, department of chemistry' _Computing_platform.Site_reference_ID . _Computing_platform.Details ; This program primarily used for chemical shift assignments. FELIX used for quantifying peak volumes in PDB depositions. ; 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 50613 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Standard referencing' _Chem_shift_reference.Details ; 1H: Used referencing in Gottleib (Gottlieb, H. E., Kotlar, V., and Nudelman, A. (1997) NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities. J. Org. Chem. 62, 7512-7515) for temperature-dependent water peak. 13P: Used coaxial insert filled with fresh 85% H3PO4 and set to 0.0 ppm. ; 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 4.77 internal direct 1 . . . . . 50613 1 P 31 H3PO4 phosphorus . . . . ppm 0.00 external direct 0.404808636 'insert at center of experimental sample tube' cylindrical perpendicular . . 50613 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 50613 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name U8_1H_298K_NMR_Star _Assigned_chem_shift_list.Sample_condition_list_ID 5 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_5 _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 0.02 _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 'Repeated experiments; width of peaks.' _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 TOCSY' . . . 50613 1 2 '2D 1H-1H NOESY' . . . 50613 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50613 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DC H1' H 1 5.75 0.02 . 1 . . . . . 1 DC H1' . 50613 1 2 . 1 . 1 1 1 DC H2' H 1 1.95 0.02 . . . . . . . 1 DC H2' . 50613 1 3 . 1 . 1 1 1 DC H2'' H 1 2.39 0.02 . . . . . . . 1 DC H2'' . 50613 1 4 . 1 . 1 1 1 DC H3' H 1 4.69 0.02 . 1 . . . . . 1 DC H3' . 50613 1 5 . 1 . 1 1 1 DC H4' H 1 4.06 0.02 . 1 . . . . . 1 DC H4' . 50613 1 6 . 1 . 1 1 1 DC H5 H 1 5.90 0.02 . 1 . . . . . 1 DC H5 . 50613 1 7 . 1 . 1 1 1 DC H6 H 1 7.63 0.02 . 1 . . . . . 1 DC H6 . 50613 1 8 . 1 . 1 2 2 DG H1' H 1 5.87 0.02 . 1 . . . . . 2 DG H1' . 50613 1 9 . 1 . 1 2 2 DG H2' H 1 2.61 0.02 . . . . . . . 2 DG H2' . 50613 1 10 . 1 . 1 2 2 DG H2'' H 1 2.67 0.02 . . . . . . . 2 DG H2'' . 50613 1 11 . 1 . 1 2 2 DG H3' H 1 4.93 0.02 . 1 . . . . . 2 DG H3' . 50613 1 12 . 1 . 1 2 2 DG H4' H 1 4.33 0.02 . 1 . . . . . 2 DG H4' . 50613 1 13 . 1 . 1 2 2 DG H8 H 1 7.94 0.02 . 1 . . . . . 2 DG H8 . 50613 1 14 . 1 . 1 3 3 DC H1' H 1 5.59 0.02 . 1 . . . . . 3 DC H1' . 50613 1 15 . 1 . 1 3 3 DC H2' H 1 1.81 0.02 . . . . . . . 3 DC H2' . 50613 1 16 . 1 . 1 3 3 DC H2'' H 1 2.24 0.02 . . . . . . . 3 DC H2'' . 50613 1 17 . 1 . 1 3 3 DC H3' H 1 4.80 0.02 . 1 . . . . . 3 DC H3' . 50613 1 18 . 1 . 1 3 3 DC H4' H 1 4.11 0.02 . 1 . . . . . 3 DC H4' . 50613 1 19 . 1 . 1 3 3 DC H5 H 1 5.35 0.02 . 1 . . . . . 3 DC H5 . 50613 1 20 . 1 . 1 3 3 DC H6 H 1 7.25 0.02 . 1 . . . . . 3 DC H6 . 50613 1 21 . 1 . 1 4 4 DG H1' H 1 5.44 0.02 . 1 . . . . . 4 DG H1' . 50613 1 22 . 1 . 1 4 4 DG H2' H 1 2.63 0.02 . . . . . . . 4 DG H2' . 50613 1 23 . 1 . 1 4 4 DG H2'' H 1 2.73 0.02 . . . . . . . 4 DG H2'' . 50613 1 24 . 1 . 1 4 4 DG H3' H 1 4.97 0.02 . 1 . . . . . 4 DG H3' . 50613 1 25 . 1 . 1 4 4 DG H4' H 1 4.31 0.02 . 1 . . . . . 4 DG H4' . 50613 1 26 . 1 . 1 4 4 DG H8 H 1 7.82 0.02 . 1 . . . . . 4 DG H8 . 50613 1 27 . 1 . 1 5 5 DA H1' H 1 5.96 0.02 . 1 . . . . . 5 DA H1' . 50613 1 28 . 1 . 1 5 5 DA H2' H 1 2.65 0.02 . . . . . . . 5 DA H2' . 50613 1 29 . 1 . 1 5 5 DA H2'' H 1 2.90 0.02 . . . . . . . 5 DA H2'' . 50613 1 30 . 1 . 1 5 5 DA H3' H 1 5.04 0.02 . 1 . . . . . 5 DA H3' . 50613 1 31 . 1 . 1 5 5 DA H4' H 1 4.43 0.02 . 1 . . . . . 5 DA H4' . 50613 1 32 . 1 . 1 5 5 DA H8 H 1 8.08 0.02 . 1 . . . . . 5 DA H8 . 50613 1 33 . 1 . 1 6 6 DA H1' H 1 6.13 0.02 . 1 . . . . . 6 DA H1' . 50613 1 34 . 1 . 1 6 6 DA H2' H 1 2.50 0.02 . . . . . . . 6 DA H2' . 50613 1 35 . 1 . 1 6 6 DA H2'' H 1 2.90 0.02 . . . . . . . 6 DA H2'' . 50613 1 36 . 1 . 1 6 6 DA H3' H 1 4.97 0.02 . 1 . . . . . 6 DA H3' . 50613 1 37 . 1 . 1 6 6 DA H4' H 1 4.45 0.02 . 1 . . . . . 6 DA H4' . 50613 1 38 . 1 . 1 6 6 DA H8 H 1 8.08 0.02 . 1 . . . . . 6 DA H8 . 50613 1 39 . 1 . 1 7 7 DT H1' H 1 5.87 0.02 . 1 . . . . . 7 DT H1' . 50613 1 40 . 1 . 1 7 7 DT H2' H 1 2.04 0.02 . . . . . . . 7 DT H2' . 50613 1 41 . 1 . 1 7 7 DT H2'' H 1 2.48 0.02 . . . . . . . 7 DT H2'' . 50613 1 42 . 1 . 1 7 7 DT H3' H 1 4.82 0.02 . 1 . . . . . 7 DT H3' . 50613 1 43 . 1 . 1 7 7 DT H4' H 1 4.19 0.02 . 1 . . . . . 7 DT H4' . 50613 1 44 . 1 . 1 7 7 DT H6 H 1 7.04 0.02 . 1 . . . . . 7 DT H6 . 50613 1 45 . 1 . 1 7 7 DT H71 H 1 1.24 0.02 . 1 . . . . . 7 DT H71 . 50613 1 46 . 1 . 1 7 7 DT H72 H 1 1.24 0.02 . 1 . . . . . 7 DT H71 . 50613 1 47 . 1 . 1 7 7 DT H73 H 1 1.24 0.02 . 1 . . . . . 7 DT H71 . 50613 1 48 . 1 . 1 8 8 DU H1' H 1 6.11 0.02 . 1 . . . . . 8 DU H1' . 50613 1 49 . 1 . 1 8 8 DU H2' H 1 2.12 0.02 . . . . . . . 8 DU H2' . 50613 1 50 . 1 . 1 8 8 DU H2'' H 1 2.56 0.02 . . . . . . . 8 DU H2'' . 50613 1 51 . 1 . 1 8 8 DU H3' H 1 4.89 0.02 . 1 . . . . . 8 DU H3' . 50613 1 52 . 1 . 1 8 8 DU H4' H 1 4.22 0.02 . 1 . . . . . 8 DU H4' . 50613 1 53 . 1 . 1 8 8 DU H5 H 1 5.35 0.02 . 1 . . . . . 8 DU H5 . 50613 1 54 . 1 . 1 8 8 DU H6 H 1 7.58 0.02 . 1 . . . . . 8 DU H6 . 50613 1 55 . 1 . 1 9 9 DC H1' H 1 5.63 0.02 . 1 . . . . . 9 DC H1' . 50613 1 56 . 1 . 1 9 9 DC H2' H 1 2.04 0.02 . . . . . . . 9 DC H2' . 50613 1 57 . 1 . 1 9 9 DC H2'' H 1 2.38 0.02 . . . . . . . 9 DC H2'' . 50613 1 58 . 1 . 1 9 9 DC H3' H 1 4.87 0.02 . 1 . . . . . 9 DC H3' . 50613 1 59 . 1 . 1 9 9 DC H4' H 1 4.13 0.02 . 1 . . . . . 9 DC H4' . 50613 1 60 . 1 . 1 9 9 DC H5 H 1 5.63 0.02 . 1 . . . . . 9 DC H5 . 50613 1 61 . 1 . 1 9 9 DC H6 H 1 7.45 0.02 . 1 . . . . . 9 DC H6 . 50613 1 62 . 1 . 1 10 10 DG H1' H 1 5.83 0.02 . 1 . . . . . 10 DG H1' . 50613 1 63 . 1 . 1 10 10 DG H2' H 1 2.64 0.02 . . . . . . . 10 DG H2' . 50613 1 64 . 1 . 1 10 10 DG H2'' H 1 2.69 0.02 . . . . . . . 10 DG H2'' . 50613 1 65 . 1 . 1 10 10 DG H3' H 1 4.95 0.02 . 1 . . . . . 10 DG H3' . 50613 1 66 . 1 . 1 10 10 DG H4' H 1 4.35 0.02 . 1 . . . . . 10 DG H4' . 50613 1 67 . 1 . 1 10 10 DG H8 H 1 7.90 0.02 . 1 . . . . . 10 DG H8 . 50613 1 68 . 1 . 1 11 11 DC H1' H 1 5.74 0.02 . 1 . . . . . 11 DC H1' . 50613 1 69 . 1 . 1 11 11 DC H2' H 1 1.88 0.02 . . . . . . . 11 DC H2' . 50613 1 70 . 1 . 1 11 11 DC H2'' H 1 2.31 0.02 . . . . . . . 11 DC H2'' . 50613 1 71 . 1 . 1 11 11 DC H3' H 1 4.81 0.02 . 1 . . . . . 11 DC H3' . 50613 1 72 . 1 . 1 11 11 DC H4' H 1 4.14 0.02 . 1 . . . . . 11 DC H4' . 50613 1 73 . 1 . 1 11 11 DC H5 H 1 5.43 0.02 . 1 . . . . . 11 DC H5 . 50613 1 74 . 1 . 1 11 11 DC H6 H 1 7.33 0.02 . 1 . . . . . 11 DC H6 . 50613 1 75 . 1 . 1 12 12 DG H1' H 1 6.14 0.02 . 1 . . . . . 12 DG H1' . 50613 1 76 . 1 . 1 12 12 DG H2' H 1 2.35 0.02 . . . . . . . 12 DG H2' . 50613 1 77 . 1 . 1 12 12 DG H2'' H 1 2.60 0.02 . . . . . . . 12 DG H2'' . 50613 1 78 . 1 . 1 12 12 DG H3' H 1 4.66 0.02 . 1 . . . . . 12 DG H3' . 50613 1 79 . 1 . 1 12 12 DG H4' H 1 4.16 0.02 . 1 . . . . . 12 DG H4' . 50613 1 80 . 1 . 1 12 12 DG H8 H 1 7.94 0.02 . 1 . . . . . 12 DG H8 . 50613 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50613 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name U8_1H_288K_NMR_Star _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 0.02 _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 'Repeated experiments; width of peaks.' _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 12 '2D 1H-1H TOCSY' . . . 50613 2 13 '2D 1H-1H NOESY' . . . 50613 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50613 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DC H1' H 1 5.73 0.02 . 1 . . . . . 1 DC H1' . 50613 2 2 . 1 . 1 1 1 DC H2' H 1 1.97 0.02 . . . . . . . 1 DC H2' . 50613 2 3 . 1 . 1 1 1 DC H2'' H 1 2.40 0.02 . . . . . . . 1 DC H2'' . 50613 2 4 . 1 . 1 1 1 DC H3' H 1 4.70 0.02 . 1 . . . . . 1 DC H3' . 50613 2 5 . 1 . 1 1 1 DC H4' H 1 4.06 0.02 . 1 . . . . . 1 DC H4' . 50613 2 6 . 1 . 1 1 1 DC H5 H 1 5.89 0.02 . 1 . . . . . 1 DC H5 . 50613 2 7 . 1 . 1 1 1 DC H6 H 1 7.63 0.02 . 1 . . . . . 1 DC H6 . 50613 2 8 . 1 . 1 2 2 DG H1' H 1 5.86 0.02 . 1 . . . . . 2 DG H1' . 50613 2 9 . 1 . 1 2 2 DG H2' H 1 2.66 0.02 . . . . . . . 2 DG H2' . 50613 2 10 . 1 . 1 2 2 DG H2'' H 1 2.67 0.02 . . . . . . . 2 DG H2'' . 50613 2 11 . 1 . 1 2 2 DG H3' H 1 4.94 0.02 . 1 . . . . . 2 DG H3' . 50613 2 12 . 1 . 1 2 2 DG H4' H 1 4.33 0.02 . 1 . . . . . 2 DG H4' . 50613 2 13 . 1 . 1 2 2 DG H8 H 1 7.95 0.02 . 1 . . . . . 2 DG H8 . 50613 2 14 . 1 . 1 3 3 DC H1' H 1 5.56 0.02 . 1 . . . . . 3 DC H1' . 50613 2 15 . 1 . 1 3 3 DC H2' H 1 1.82 0.02 . . . . . . . 3 DC H2' . 50613 2 16 . 1 . 1 3 3 DC H2'' H 1 2.25 0.02 . . . . . . . 3 DC H2'' . 50613 2 17 . 1 . 1 3 3 DC H3' H 1 4.80 0.02 . 1 . . . . . 3 DC H3' . 50613 2 18 . 1 . 1 3 3 DC H4' H 1 4.11 0.02 . 1 . . . . . 3 DC H4' . 50613 2 19 . 1 . 1 3 3 DC H5 H 1 5.35 0.02 . 1 . . . . . 3 DC H5 . 50613 2 20 . 1 . 1 3 3 DC H6 H 1 7.25 0.02 . 1 . . . . . 3 DC H6 . 50613 2 21 . 1 . 1 4 4 DG H1' H 1 5.45 0.02 . 1 . . . . . 4 DG H1' . 50613 2 22 . 1 . 1 4 4 DG H2' H 1 2.64 0.02 . . . . . . . 4 DG H2' . 50613 2 23 . 1 . 1 4 4 DG H2'' H 1 2.73 0.02 . . . . . . . 4 DG H2'' . 50613 2 24 . 1 . 1 4 4 DG H3' H 1 4.98 0.02 . 1 . . . . . 4 DG H3' . 50613 2 25 . 1 . 1 4 4 DG H4' H 1 4.31 0.02 . 1 . . . . . 4 DG H4' . 50613 2 26 . 1 . 1 4 4 DG H8 H 1 7.83 0.02 . 1 . . . . . 4 DG H8 . 50613 2 27 . 1 . 1 5 5 DA H1' H 1 5.96 0.02 . 1 . . . . . 5 DA H1' . 50613 2 28 . 1 . 1 5 5 DA H2' H 1 2.65 0.02 . . . . . . . 5 DA H2' . 50613 2 29 . 1 . 1 5 5 DA H2'' H 1 2.93 0.02 . . . . . . . 5 DA H2'' . 50613 2 30 . 1 . 1 5 5 DA H3' H 1 5.04 0.02 . 1 . . . . . 5 DA H3' . 50613 2 31 . 1 . 1 5 5 DA H4' H 1 4.44 0.02 . 1 . . . . . 5 DA H4' . 50613 2 32 . 1 . 1 5 5 DA H8 H 1 8.10 0.02 . 1 . . . . . 5 DA H8 . 50613 2 33 . 1 . 1 6 6 DA H1' H 1 6.12 0.02 . 1 . . . . . 6 DA H1' . 50613 2 34 . 1 . 1 6 6 DA H2' H 1 2.50 0.02 . . . . . . . 6 DA H2' . 50613 2 35 . 1 . 1 6 6 DA H2'' H 1 2.93 0.02 . . . . . . . 6 DA H2'' . 50613 2 36 . 1 . 1 6 6 DA H3' H 1 4.98 0.02 . 1 . . . . . 6 DA H3' . 50613 2 37 . 1 . 1 6 6 DA H4' H 1 4.45 0.02 . 1 . . . . . 6 DA H4' . 50613 2 38 . 1 . 1 6 6 DA H8 H 1 8.10 0.02 . 1 . . . . . 6 DA H8 . 50613 2 39 . 1 . 1 7 7 DT H1' H 1 5.88 0.02 . 1 . . . . . 7 DT H1' . 50613 2 40 . 1 . 1 7 7 DT H2' H 1 2.04 0.02 . . . . . . . 7 DT H2' . 50613 2 41 . 1 . 1 7 7 DT H2'' H 1 2.50 0.02 . . . . . . . 7 DT H2'' . 50613 2 42 . 1 . 1 7 7 DT H3' H 1 4.81 0.02 . 1 . . . . . 7 DT H3' . 50613 2 43 . 1 . 1 7 7 DT H4' H 1 4.20 0.02 . 1 . . . . . 7 DT H4' . 50613 2 44 . 1 . 1 7 7 DT H6 H 1 7.05 0.02 . 1 . . . . . 7 DT H6 . 50613 2 45 . 1 . 1 7 7 DT H71 H 1 1.24 0.02 . 1 . . . . . 7 DT H71 . 50613 2 46 . 1 . 1 7 7 DT H72 H 1 1.24 0.02 . 1 . . . . . 7 DT H71 . 50613 2 47 . 1 . 1 7 7 DT H73 H 1 1.24 0.02 . 1 . . . . . 7 DT H71 . 50613 2 48 . 1 . 1 8 8 DU H1' H 1 6.12 0.02 . 1 . . . . . 8 DU H1' . 50613 2 49 . 1 . 1 8 8 DU H2' H 1 2.12 0.02 . . . . . . . 8 DU H2' . 50613 2 50 . 1 . 1 8 8 DU H2'' H 1 2.59 0.02 . . . . . . . 8 DU H2'' . 50613 2 51 . 1 . 1 8 8 DU H3' H 1 4.89 0.02 . 1 . . . . . 8 DU H3' . 50613 2 52 . 1 . 1 8 8 DU H4' H 1 4.23 0.02 . 1 . . . . . 8 DU H4' . 50613 2 53 . 1 . 1 8 8 DU H5 H 1 5.34 0.02 . 1 . . . . . 8 DU H5 . 50613 2 54 . 1 . 1 8 8 DU H6 H 1 7.57 0.02 . 1 . . . . . 8 DU H6 . 50613 2 55 . 1 . 1 9 9 DC H1' H 1 5.65 0.02 . 1 . . . . . 9 DC H1' . 50613 2 56 . 1 . 1 9 9 DC H2' H 1 2.04 0.02 . . . . . . . 9 DC H2' . 50613 2 57 . 1 . 1 9 9 DC H2'' H 1 2.40 0.02 . . . . . . . 9 DC H2'' . 50613 2 58 . 1 . 1 9 9 DC H3' H 1 4.87 0.02 . 1 . . . . . 9 DC H3' . 50613 2 59 . 1 . 1 9 9 DC H4' H 1 4.12 0.02 . 1 . . . . . 9 DC H4' . 50613 2 60 . 1 . 1 9 9 DC H5 H 1 5.61 0.02 . 1 . . . . . 9 DC H5 . 50613 2 61 . 1 . 1 9 9 DC H6 H 1 7.45 0.02 . 1 . . . . . 9 DC H6 . 50613 2 62 . 1 . 1 10 10 DG H1' H 1 5.84 0.02 . 1 . . . . . 10 DG H1' . 50613 2 63 . 1 . 1 10 10 DG H2' H 1 2.64 0.02 . . . . . . . 10 DG H2' . 50613 2 64 . 1 . 1 10 10 DG H2'' H 1 2.67 0.02 . . . . . . . 10 DG H2'' . 50613 2 65 . 1 . 1 10 10 DG H3' H 1 4.96 0.02 . 1 . . . . . 10 DG H3' . 50613 2 66 . 1 . 1 10 10 DG H4' H 1 4.36 0.02 . 1 . . . . . 10 DG H4' . 50613 2 67 . 1 . 1 10 10 DG H8 H 1 7.91 0.02 . 1 . . . . . 10 DG H8 . 50613 2 68 . 1 . 1 11 11 DC H1' H 1 5.72 0.02 . 1 . . . . . 11 DC H1' . 50613 2 69 . 1 . 1 11 11 DC H2' H 1 1.89 0.02 . . . . . . . 11 DC H2' . 50613 2 70 . 1 . 1 11 11 DC H2'' H 1 2.31 0.02 . . . . . . . 11 DC H2'' . 50613 2 71 . 1 . 1 11 11 DC H3' H 1 4.79 0.02 . 1 . . . . . 11 DC H3' . 50613 2 72 . 1 . 1 11 11 DC H4' H 1 4.13 0.02 . 1 . . . . . 11 DC H4' . 50613 2 73 . 1 . 1 11 11 DC H5 H 1 5.41 0.02 . 1 . . . . . 11 DC H5 . 50613 2 74 . 1 . 1 11 11 DC H6 H 1 7.33 0.02 . 1 . . . . . 11 DC H6 . 50613 2 75 . 1 . 1 12 12 DG H1' H 1 6.14 0.02 . 1 . . . . . 12 DG H1' . 50613 2 76 . 1 . 1 12 12 DG H2' H 1 2.35 0.02 . . . . . . . 12 DG H2' . 50613 2 77 . 1 . 1 12 12 DG H2'' H 1 2.60 0.02 . . . . . . . 12 DG H2'' . 50613 2 78 . 1 . 1 12 12 DG H3' H 1 4.67 0.02 . 1 . . . . . 12 DG H3' . 50613 2 79 . 1 . 1 12 12 DG H4' H 1 4.14 0.02 . 1 . . . . . 12 DG H4' . 50613 2 80 . 1 . 1 12 12 DG H8 H 1 7.95 0.02 . 1 . . . . . 12 DG H8 . 50613 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 50613 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name U8_31P_278K_NMR_Star _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.01 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.' _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 3 '2D 1H-31P HSQC' . . . 50613 3 4 '1D 31P' . . . 50613 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50613 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DC P P 31 -0.42 0.01 . 1 . . . . . 1 C P . 50613 3 2 . 1 . 1 2 2 DG P P 31 -0.50 0.01 . 1 . . . . . 2 G P . 50613 3 3 . 1 . 1 3 3 DC P P 31 -0.27 0.01 . 1 . . . . . 3 C P . 50613 3 4 . 1 . 1 4 4 DG P P 31 -0.61 0.01 . 1 . . . . . 4 G P . 50613 3 5 . 1 . 1 5 5 DA P P 31 -0.63 0.01 . 1 . . . . . 5 A P . 50613 3 6 . 1 . 1 6 6 DA P P 31 -0.76 0.01 . 1 . . . . . 6 A P . 50613 3 7 . 1 . 1 7 7 DT P P 31 -0.76 0.01 . 1 . . . . . 7 T P . 50613 3 8 . 1 . 1 8 8 DU P P 31 -0.67 0.01 . 1 . . . . . 8 U P . 50613 3 9 . 1 . 1 9 9 DC P P 31 -0.23 0.01 . 1 . . . . . 9 C P . 50613 3 10 . 1 . 1 10 10 DG P P 31 -0.38 0.01 . 1 . . . . . 10 G P . 50613 3 11 . 1 . 1 11 11 DC P P 31 -0.23 0.01 . 1 . . . . . 11 C P . 50613 3 stop_ save_ save_assigned_chemical_shifts_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 50613 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name U_31P_283K_NMR_Star _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.01 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.' _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 3 '2D 1H-31P HSQC' . . . 50613 4 5 '1D 31P' . . . 50613 4 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50613 4 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DC P P 31 -0.42 0.01 . 1 . . . . . 1 C P . 50613 4 2 . 1 . 1 2 2 DG P P 31 -0.50 0.01 . 1 . . . . . 2 G P . 50613 4 3 . 1 . 1 3 3 DC P P 31 -0.29 0.01 . 1 . . . . . 3 C P . 50613 4 4 . 1 . 1 4 4 DG P P 31 -0.57 0.01 . 1 . . . . . 4 G P . 50613 4 5 . 1 . 1 5 5 DA P P 31 -0.62 0.01 . 1 . . . . . 5 A P . 50613 4 6 . 1 . 1 6 6 DA P P 31 -0.76 0.01 . 1 . . . . . 6 A P . 50613 4 7 . 1 . 1 7 7 DT P P 31 -0.76 0.01 . 1 . . . . . 7 T P . 50613 4 8 . 1 . 1 8 8 DU P P 31 -0.65 0.01 . 1 . . . . . 8 U P . 50613 4 9 . 1 . 1 9 9 DC P P 31 -0.25 0.01 . 1 . . . . . 9 C P . 50613 4 10 . 1 . 1 10 10 DG P P 31 -0.39 0.01 . 1 . . . . . 10 G P . 50613 4 11 . 1 . 1 11 11 DC P P 31 -0.24 0.01 . 1 . . . . . 11 C P . 50613 4 stop_ save_ save_assigned_chemical_shifts_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_5 _Assigned_chem_shift_list.Entry_ID 50613 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Name U8_31P_288K_NMR_Star _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.01 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.' _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 3 '2D 1H-31P HSQC' . . . 50613 5 6 '1D 31P' . . . 50613 5 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50613 5 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DC P P 31 -0.42 0.01 . 1 . . . . . 1 C P . 50613 5 2 . 1 . 1 2 2 DG P P 31 -0.50 0.01 . 1 . . . . . 2 G P . 50613 5 3 . 1 . 1 3 3 DC P P 31 -0.32 0.01 . 1 . . . . . 3 C P . 50613 5 4 . 1 . 1 4 4 DG P P 31 -0.55 0.01 . 1 . . . . . 4 G P . 50613 5 5 . 1 . 1 5 5 DA P P 31 -0.61 0.01 . 1 . . . . . 5 A P . 50613 5 6 . 1 . 1 6 6 DA P P 31 -0.76 0.01 . 1 . . . . . 6 A P . 50613 5 7 . 1 . 1 7 7 DT P P 31 -0.76 0.01 . 1 . . . . . 7 T P . 50613 5 8 . 1 . 1 8 8 DU P P 31 -0.65 0.01 . 1 . . . . . 8 U P . 50613 5 9 . 1 . 1 9 9 DC P P 31 -0.25 0.01 . 1 . . . . . 9 C P . 50613 5 10 . 1 . 1 10 10 DG P P 31 -0.39 0.01 . 1 . . . . . 10 G P . 50613 5 11 . 1 . 1 11 11 DC P P 31 -0.24 0.01 . 1 . . . . . 11 C P . 50613 5 stop_ save_ save_assigned_chemical_shifts_6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_6 _Assigned_chem_shift_list.Entry_ID 50613 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Name U8_31P_293K_NMR_Star _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.01 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.' _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 3 '2D 1H-31P HSQC' . . . 50613 6 7 '1D 31P' . . . 50613 6 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50613 6 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DC P P 31 -0.42 0.01 . 1 . . . . . 1 C P . 50613 6 2 . 1 . 1 2 2 DG P P 31 -0.51 0.01 . 1 . . . . . 2 G P . 50613 6 3 . 1 . 1 3 3 DC P P 31 -0.33 0.01 . 1 . . . . . 3 C P . 50613 6 4 . 1 . 1 4 4 DG P P 31 -0.54 0.01 . 1 . . . . . 4 G P . 50613 6 5 . 1 . 1 5 5 DA P P 31 -0.60 0.01 . 1 . . . . . 5 A P . 50613 6 6 . 1 . 1 6 6 DA P P 31 -0.76 0.01 . 1 . . . . . 6 A P . 50613 6 7 . 1 . 1 7 7 DT P P 31 -0.75 0.01 . 1 . . . . . 7 T P . 50613 6 8 . 1 . 1 8 8 DU P P 31 -0.64 0.01 . 1 . . . . . 8 U P . 50613 6 9 . 1 . 1 9 9 DC P P 31 -0.25 0.01 . 1 . . . . . 9 C P . 50613 6 10 . 1 . 1 10 10 DG P P 31 -0.40 0.01 . 1 . . . . . 10 G P . 50613 6 11 . 1 . 1 11 11 DC P P 31 -0.25 0.01 . 1 . . . . . 11 C P . 50613 6 stop_ save_ save_assigned_chemical_shifts_7 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_7 _Assigned_chem_shift_list.Entry_ID 50613 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Name U8_31P_298K_NMR_Star _Assigned_chem_shift_list.Sample_condition_list_ID 5 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_5 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.01 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.' _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 3 '2D 1H-31P HSQC' . . . 50613 7 8 '1D 31P' . . . 50613 7 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50613 7 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DC P P 31 -0.40 0.01 . 1 . . . . . 1 C P . 50613 7 2 . 1 . 1 2 2 DG P P 31 -0.51 0.01 . 1 . . . . . 2 G P . 50613 7 3 . 1 . 1 3 3 DC P P 31 -0.34 0.01 . 1 . . . . . 3 C P . 50613 7 4 . 1 . 1 4 4 DG P P 31 -0.51 0.01 . 1 . . . . . 4 G P . 50613 7 5 . 1 . 1 5 5 DA P P 31 -0.59 0.01 . 1 . . . . . 5 A P . 50613 7 6 . 1 . 1 6 6 DA P P 31 -0.76 0.01 . 1 . . . . . 6 A P . 50613 7 7 . 1 . 1 7 7 DT P P 31 -0.74 0.01 . 1 . . . . . 7 T P . 50613 7 8 . 1 . 1 8 8 DU P P 31 -0.63 0.01 . 1 . . . . . 8 U P . 50613 7 9 . 1 . 1 9 9 DC P P 31 -0.26 0.01 . 1 . . . . . 9 C P . 50613 7 10 . 1 . 1 10 10 DG P P 31 -0.40 0.01 . 1 . . . . . 10 G P . 50613 7 11 . 1 . 1 11 11 DC P P 31 -0.26 0.01 . 1 . . . . . 11 C P . 50613 7 stop_ save_ save_assigned_chemical_shifts_8 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_8 _Assigned_chem_shift_list.Entry_ID 50613 _Assigned_chem_shift_list.ID 8 _Assigned_chem_shift_list.Name U8_31P_303K_NMR_Star _Assigned_chem_shift_list.Sample_condition_list_ID 6 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_6 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.01 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.' _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 3 '2D 1H-31P HSQC' . . . 50613 8 9 '1D 31P' . . . 50613 8 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50613 8 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DC P P 31 -0.40 0.01 . 1 . . . . . 1 C P . 50613 8 2 . 1 . 1 2 2 DG P P 31 -0.51 0.01 . 1 . . . . . 2 G P . 50613 8 3 . 1 . 1 3 3 DC P P 31 -0.36 0.01 . 1 . . . . . 3 C P . 50613 8 4 . 1 . 1 4 4 DG P P 31 -0.51 0.01 . 1 . . . . . 4 G P . 50613 8 5 . 1 . 1 5 5 DA P P 31 -0.58 0.01 . 1 . . . . . 5 A P . 50613 8 6 . 1 . 1 6 6 DA P P 31 -0.76 0.01 . 1 . . . . . 6 A P . 50613 8 7 . 1 . 1 7 7 DT P P 31 -0.74 0.01 . 1 . . . . . 7 T P . 50613 8 8 . 1 . 1 8 8 DU P P 31 -0.62 0.01 . 1 . . . . . 8 U P . 50613 8 9 . 1 . 1 9 9 DC P P 31 -0.28 0.01 . 1 . . . . . 9 C P . 50613 8 10 . 1 . 1 10 10 DG P P 31 -0.40 0.01 . 1 . . . . . 10 G P . 50613 8 11 . 1 . 1 11 11 DC P P 31 -0.27 0.01 . 1 . . . . . 11 C P . 50613 8 stop_ save_ save_assigned_chemical_shifts_9 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_9 _Assigned_chem_shift_list.Entry_ID 50613 _Assigned_chem_shift_list.ID 9 _Assigned_chem_shift_list.Name U8_31P_308K_NMR_Star _Assigned_chem_shift_list.Sample_condition_list_ID 7 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_7 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.01 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.' _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 3 '2D 1H-31P HSQC' . . . 50613 9 10 '1D 31P' . . . 50613 9 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50613 9 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DC P P 31 -0.41 0.01 . 1 . . . . . 1 C P . 50613 9 2 . 1 . 1 2 2 DG P P 31 -0.51 0.01 . 1 . . . . . 2 G P . 50613 9 3 . 1 . 1 3 3 DC P P 31 -0.38 0.01 . 1 . . . . . 3 C P . 50613 9 4 . 1 . 1 4 4 DG P P 31 -0.54 0.01 . 1 . . . . . 4 G P . 50613 9 5 . 1 . 1 5 5 DA P P 31 -0.58 0.01 . 1 . . . . . 5 A P . 50613 9 6 . 1 . 1 6 6 DA P P 31 -0.76 0.01 . 1 . . . . . 6 A P . 50613 9 7 . 1 . 1 7 7 DT P P 31 -0.74 0.01 . 1 . . . . . 7 T P . 50613 9 8 . 1 . 1 8 8 DU P P 31 -0.62 0.01 . 1 . . . . . 8 U P . 50613 9 9 . 1 . 1 9 9 DC P P 31 -0.31 0.01 . 1 . . . . . 9 C P . 50613 9 10 . 1 . 1 10 10 DG P P 31 -0.41 0.01 . 1 . . . . . 10 G P . 50613 9 11 . 1 . 1 11 11 DC P P 31 -0.27 0.01 . 1 . . . . . 11 C P . 50613 9 stop_ save_ save_assigned_chemical_shifts_10 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_10 _Assigned_chem_shift_list.Entry_ID 50613 _Assigned_chem_shift_list.ID 10 _Assigned_chem_shift_list.Name U8_31P_313K_NMR_Star _Assigned_chem_shift_list.Sample_condition_list_ID 8 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_8 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.01 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.' _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 3 '2D 1H-31P HSQC' . . . 50613 10 11 '1D 31P' . . . 50613 10 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50613 10 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DC P P 31 -0.40 0.01 . 1 . . . . . 1 C P . 50613 10 2 . 1 . 1 2 2 DG P P 31 -0.48 0.01 . 1 . . . . . 2 G P . 50613 10 3 . 1 . 1 3 3 DC P P 31 -0.40 0.01 . 1 . . . . . 3 C P . 50613 10 4 . 1 . 1 4 4 DG P P 31 -0.54 0.01 . 1 . . . . . 4 G P . 50613 10 5 . 1 . 1 5 5 DA P P 31 -0.58 0.01 . 1 . . . . . 5 A P . 50613 10 6 . 1 . 1 6 6 DA P P 31 -0.76 0.01 . 1 . . . . . 6 A P . 50613 10 7 . 1 . 1 7 7 DT P P 31 -0.73 0.01 . 1 . . . . . 7 T P . 50613 10 8 . 1 . 1 8 8 DU P P 31 -0.60 0.01 . 1 . . . . . 8 U P . 50613 10 9 . 1 . 1 9 9 DC P P 31 -0.30 0.01 . 1 . . . . . 9 C P . 50613 10 10 . 1 . 1 10 10 DG P P 31 -0.40 0.01 . 1 . . . . . 10 G P . 50613 10 11 . 1 . 1 11 11 DC P P 31 -0.30 0.01 . 1 . . . . . 11 C P . 50613 10 stop_ save_