data_51158 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51158 _Entry.Title ; Modified siRNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-10-27 _Entry.Accession_date 2021-10-27 _Entry.Last_release_date 2021-10-27 _Entry.Original_release_date 2021-10-27 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Owen Becette . B. . 0000-0002-3796-4933 51158 2 Anh Tran . . . . 51158 3 Jace Jones . W. . . 51158 4 John Marino . P. . . 51158 5 Robert Brinson . G. . . 51158 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51158 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 87 51158 '15N chemical shifts' 29 51158 '19F chemical shifts' 15 51158 '1H chemical shifts' 168 51158 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 . . 2022-08-15 2021-10-27 update BMRB 'update entry citation' 51158 1 . . 2022-03-29 2021-10-27 original author 'original release' 51158 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51155 'Unmodified siRNA' 51158 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51158 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35263184 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural Fingerprinting of Short Interfering RNA Therapeutics by Solution Nuclear Magnetic Resonance Spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acid Ther.' _Citation.Journal_name_full . _Citation.Journal_volume 32 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 267 _Citation.Page_last 279 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Owen Becette . B. . . 51158 1 2 Anh Tran . . . . 51158 1 3 Jace Jones . W. . . 51158 1 4 John Marino . P. . . 51158 1 5 Robert Brinson . G. . . 51158 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR fingerprinting' 51158 1 'drug development' 51158 1 'oligonucleotide therapeutics' 51158 1 'quality attributes' 51158 1 'quality control' 51158 1 siRNA 51158 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51158 _Assembly.ID 1 _Assembly.Name 'Unmodified siRNA' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _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 ; Duplex formed by the antisense and sense strands of the unmodified siRNA. G1 and C1 are linked together by a phosphorothioate instead of a phosphate like in canonical DNA/RNAs. The siRNA was prepared via solid phase chemical synthesis, the 5' ends have slightly different chemistries compared to in vitro transcribed RNAs. G1 and C18 have 5'-hydroxyl groups instead of triphosphates. ; _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 'Sense siRNA' 1 $entity_1 . . yes native no no . . . 51158 1 2 'Antisense siRNA' 2 $entity_2 . . yes native no no . . . 51158 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51158 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type 'polydeoxyribonucleotide/polyribonucleotide hybrid' _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCXXXXXXXXXXXXGTT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq GsCsAfFUAfGmCfAmCfFUGfFUFUCmGsTsT _Entity.Polymer_author_seq_details 'Antisense strand of the modified siRNA' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _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_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 . G . 51158 1 2 . C . 51158 1 3 . FA . 51158 1 4 . 5FU . 51158 1 5 . FA . 51158 1 6 . MRG . 51158 1 7 . FC . 51158 1 8 . MRA . 51158 1 9 . FC . 51158 1 10 . 5FU . 51158 1 11 . FG . 51158 1 12 . 5FU . 51158 1 13 . 5FU . 51158 1 14 . MRC . 51158 1 15 . G . 51158 1 16 . DT . 51158 1 17 . DT . 51158 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 . G 1 1 51158 1 . C 2 2 51158 1 . FA 3 3 51158 1 . 5FU 4 4 51158 1 . FA 5 5 51158 1 . MRG 6 6 51158 1 . FC 7 7 51158 1 . MRA 8 8 51158 1 . FC 9 9 51158 1 . 5FU 10 10 51158 1 . FG 11 11 51158 1 . 5FU 12 12 51158 1 . 5FU 13 13 51158 1 . MRC 14 14 51158 1 . G 15 15 51158 1 . DT 16 16 51158 1 . DT 17 17 51158 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51158 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type 'polydeoxyribonucleotide/polyribonucleotide hybrid' _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGXXXXXXXXXXXXCTT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq CsGsAmAfCmAfGmUfGmCfUmAdUmGfCsTsT _Entity.Polymer_author_seq_details 'Sense strand of the unmodified siRNA' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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_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 18 C . 51158 2 2 19 G . 51158 2 3 20 MRA . 51158 2 4 21 FA . 51158 2 5 22 MRC . 51158 2 6 23 FA . 51158 2 7 24 MRG . 51158 2 8 25 FU . 51158 2 9 26 MRG . 51158 2 10 27 FC . 51158 2 11 28 MRU . 51158 2 12 29 FA . 51158 2 13 30 MRU . 51158 2 14 31 FG . 51158 2 15 32 C . 51158 2 16 33 DT . 51158 2 17 34 DT . 51158 2 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 . C 1 1 51158 2 . G 2 2 51158 2 . MRA 3 3 51158 2 . FA 4 4 51158 2 . MRC 5 5 51158 2 . FA 6 6 51158 2 . MRG 7 7 51158 2 . FU 8 8 51158 2 . MRG 9 9 51158 2 . FC 10 10 51158 2 . MRU 11 11 51158 2 . FA 12 12 51158 2 . MRU 13 13 51158 2 . FG 14 14 51158 2 . C 15 15 51158 2 . DT 16 16 51158 2 . DT 17 17 51158 2 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 51158 _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 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 51158 1 2 2 $entity_2 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 51158 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 51158 _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' . . . . . . . . . . . . . . . . 51158 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 51158 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51158 _Sample.ID 1 _Sample.Name 'Modified siRNA (H2O)' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'Sense siRNA' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 51158 1 2 'Antisense siRNA' 'natural abundance' . . 2 $entity_2 . . 1 . . mM . . . . 51158 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 51158 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51158 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 51158 1 6 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 51158 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51158 _Sample.ID 2 _Sample.Name 'Modified siRNA (D2O)' _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 'Sense siRNA' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 51158 2 2 'Antisense siRNA' 'natural abundance' . . 2 $entity_2 . . 1 . . mM . . . . 51158 2 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 51158 2 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51158 2 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 51158 2 6 D2O '[U-99% 2H]' . . . . . . 100 . . % . . . . 51158 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 51158 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Modified siRNA (288 K)' _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 pH 6.5 . pH 51158 1 temperature 288 . K 51158 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 51158 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'Modified siRNA (298 K)' _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 pH 6.5 . pH 51158 2 temperature 298 . K 51158 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51158 _Software.ID 1 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51158 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51158 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51158 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51158 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51158 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 51158 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name cryo900 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51158 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name RT600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51158 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'Exchangeable 1H assignments' 51158 1 2 '2D 1H-15N HMQC' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'Imino region' 51158 1 3 '2D 1H-1H NOESY' no no . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'Non-exchangeable 1H assignments' 51158 1 4 '2D 1H-13C HMQC' no yes . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'Base region' 51158 1 5 '2D 1H-13C HMQC' no yes . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'Sugar region' 51158 1 6 '2D 1H-13C HMQC' no yes . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'Methyl region' 51158 1 7 '2D 1H-13C HMQC' no yes . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'Deoxy region' 51158 1 8 '2D 1H-19F HSQC' no no . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . "2'-Fluoro region" 51158 1 9 '1D 19F' no no . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . '5-Fluorouridine region' 51158 1 10 '2D 1H-15N HMQC' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'Adenine H2 - N1/N3 region' 51158 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 51158 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Chemical_Shift_Reference _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51158 1 F 19 na 'methyl protons' . . . . ppm -62.61 internal direct 1 . . . . . 51158 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51158 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51158 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 51158 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shifts _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 . _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' . . . 51158 1 2 '2D 1H-15N HMQC' . . . 51158 1 3 '2D 1H-1H NOESY' . . . 51158 1 4 '2D 1H-13C HMQC' . . . 51158 1 5 '2D 1H-13C HMQC' . . . 51158 1 6 '2D 1H-13C HMQC' . . . 51158 1 7 '2D 1H-13C HMQC' . . . 51158 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 . . 51158 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 G H1 H 1 13.1169 0.0000 . 1 . . . . . 1 G H1 . 51158 1 2 . 1 . 1 1 1 G H1' H 1 5.7904 0.0000 . 1 . . . . . 1 G H1' . 51158 1 3 . 1 . 1 1 1 G H2' H 1 4.7261 0.0000 . 1 . . . . . 1 G H2' . 51158 1 4 . 1 . 1 1 1 G H8 H 1 8.0696 0.0000 . 1 . . . . . 1 G H8 . 51158 1 5 . 1 . 1 1 1 G C1' C 13 92.9947 0.0000 . 1 . . . . . 1 G C1' . 51158 1 6 . 1 . 1 1 1 G C8 C 13 138.6433 0.0000 . 1 . . . . . 1 G C8 . 51158 1 7 . 1 . 1 1 1 G N1 N 15 147.6098 0.0000 . 1 . . . . . 1 G N1 . 51158 1 8 . 1 . 1 2 2 C H1' H 1 5.6037 0.0000 . 1 . . . . . 2 C H1' . 51158 1 9 . 1 . 1 2 2 C H2' H 1 4.6117 0.0000 . 1 . . . . . 2 C H2' . 51158 1 10 . 1 . 1 2 2 C H5 H 1 5.3298 0.0000 . 1 . . . . . 2 C H5 . 51158 1 11 . 1 . 1 2 2 C H6 H 1 7.9580 0.0000 . 1 . . . . . 2 C H6 . 51158 1 12 . 1 . 1 2 2 C C1' C 13 93.9455 0.0000 . 1 . . . . . 2 C C1' . 51158 1 13 . 1 . 1 2 2 C C5 C 13 97.5031 0.0000 . 1 . . . . . 2 C C5 . 51158 1 14 . 1 . 1 2 2 C C6 C 13 142.2415 0.0000 . 1 . . . . . 2 C C6 . 51158 1 15 . 1 . 1 3 3 FA H1' H 1 6.2498 0.0000 . 1 . . . . . 3 FA H1' . 51158 1 16 . 1 . 1 3 3 FA H2 H 1 7.2491 0.0000 . 1 . . . . . 3 FA H2 . 51158 1 17 . 1 . 1 3 3 FA H2' H 1 5.2233 0.0000 . 1 . . . . . 3 FA H2' . 51158 1 18 . 1 . 1 3 3 FA H3' H 1 4.6458 0.0000 . 1 . . . . . 3 FA H3' . 51158 1 19 . 1 . 1 3 3 FA H8 H 1 8.0464 0.0000 . 1 . . . . . 3 FA H8 . 51158 1 20 . 1 . 1 3 3 FA C1' C 13 89.9932 0.0000 . 1 . . . . . 3 FA C1' . 51158 1 21 . 1 . 1 3 3 FA C2 C 13 153.0260 0.0000 . 1 . . . . . 3 FA C2 . 51158 1 22 . 1 . 1 3 3 FA C8 C 13 139.3852 0.0000 . 1 . . . . . 3 FA C8 . 51158 1 23 . 1 . 1 3 3 FA N1 N 15 223.0329 0.0000 . 1 . . . . . 3 FA N1 . 51158 1 24 . 1 . 1 3 3 FA N3 N 15 214.2733 0.0000 . 1 . . . . . 3 FA N3 . 51158 1 25 . 1 . 1 3 3 FA F2' F 19 -201.0757 0.0000 . 1 . . . . . 3 FA F2' . 51158 1 26 . 1 . 1 4 4 5FU H1' H 1 5.4607 0.0000 . 1 . . . . . 4 5FU H1' . 51158 1 27 . 1 . 1 4 4 5FU H2'1 H 1 4.4097 0.0000 . 1 . . . . . 4 5FU H2'1 . 51158 1 28 . 1 . 1 4 4 5FU H3 H 1 13.8986 0.0000 . 1 . . . . . 4 5FU H3 . 51158 1 29 . 1 . 1 4 4 5FU H6 H 1 7.8956 0.0000 . 1 . . . . . 4 5FU H6 . 51158 1 30 . 1 . 1 4 4 5FU C1' C 13 93.2823 0.0000 . 1 . . . . . 4 5FU C1' . 51158 1 31 . 1 . 1 4 4 5FU C6 C 13 125.9711 0.0000 . 1 . . . . . 4 5FU C6 . 51158 1 32 . 1 . 1 4 4 5FU N3 N 15 162.2220 0.0000 . 1 . . . . . 4 5FU N3 . 51158 1 33 . 1 . 1 4 4 5FU F5 F 19 -166.6476 0.0000 . 1 . . . . . 4 5FU F5 . 51158 1 34 . 1 . 1 5 5 FA H1' H 1 6.3108 0.0000 . 1 . . . . . 5 FA H1' . 51158 1 35 . 1 . 1 5 5 FA H2 H 1 6.7869 0.0000 . 1 . . . . . 5 FA H2 . 51158 1 36 . 1 . 1 5 5 FA H2' H 1 5.3299 0.0000 . 1 . . . . . 5 FA H2' . 51158 1 37 . 1 . 1 5 5 FA H3' H 1 4.8119 0.0000 . 1 . . . . . 5 FA H3' . 51158 1 38 . 1 . 1 5 5 FA H4' H 1 4.5557 0.0000 . 1 . . . . . 5 FA H4' . 51158 1 39 . 1 . 1 5 5 FA H8 H 1 8.0132 0.0000 . 1 . . . . . 5 FA H8 . 51158 1 40 . 1 . 1 5 5 FA C1' C 13 89.3696 0.0000 . 1 . . . . . 5 FA C1' . 51158 1 41 . 1 . 1 5 5 FA C2 C 13 152.8445 0.0000 . 1 . . . . . 5 FA C2 . 51158 1 42 . 1 . 1 5 5 FA C8 C 13 139.3844 0.0000 . 1 . . . . . 5 FA C8 . 51158 1 43 . 1 . 1 5 5 FA N1 N 15 221.5572 0.0000 . 1 . . . . . 5 FA N1 . 51158 1 44 . 1 . 1 5 5 FA N3 N 15 211.6494 0.0000 . 1 . . . . . 5 FA N3 . 51158 1 45 . 1 . 1 5 5 FA F2' F 19 -201.4801 0.0000 . 1 . . . . . 5 FA F2' . 51158 1 46 . 1 . 1 6 6 MRG H1 H 1 13.1187 0.0000 . 1 . . . . . 6 MRG H1 . 51158 1 47 . 1 . 1 6 6 MRG H1' H 1 5.7643 0.0000 . 1 . . . . . 6 MRG H1' . 51158 1 48 . 1 . 1 6 6 MRG H2' H 1 4.0460 0.0000 . 1 . . . . . 6 MRG H2' . 51158 1 49 . 1 . 1 6 6 MRG H8 H 1 7.2124 0.0000 . 1 . . . . . 6 MRG H8 . 51158 1 50 . 1 . 1 6 6 MRG HM'1 H 1 3.7199 0.0000 . 1 . . . . . 6 MRG HM'1 . 51158 1 51 . 1 . 1 6 6 MRG HM'2 H 1 3.7199 0.0000 . 1 . . . . . 6 MRG HM'2 . 51158 1 52 . 1 . 1 6 6 MRG HM'3 H 1 3.7199 0.0000 . 1 . . . . . 6 MRG HM'3 . 51158 1 53 . 1 . 1 6 6 MRG C1' C 13 88.2967 0.0000 . 1 . . . . . 6 MRG C1' . 51158 1 54 . 1 . 1 6 6 MRG C8 C 13 135.5013 0.0000 . 1 . . . . . 6 MRG C8 . 51158 1 55 . 1 . 1 6 6 MRG CM2 C 13 59.4475 0.0000 . 1 . . . . . 6 MRG CM2 . 51158 1 56 . 1 . 1 6 6 MRG N1 N 15 148.3526 0.0000 . 1 . . . . . 6 MRG N1 . 51158 1 57 . 1 . 1 7 7 FC H1' H 1 5.7447 0.0000 . 1 . . . . . 7 FC H1' . 51158 1 58 . 1 . 1 7 7 FC H2' H 1 5.1905 0.0000 . 1 . . . . . 7 FC H2' . 51158 1 59 . 1 . 1 7 7 FC H3' H 1 4.5563 0.0000 . 1 . . . . . 7 FC H3' . 51158 1 60 . 1 . 1 7 7 FC H5 H 1 5.1898 0.0000 . 1 . . . . . 7 FC H5 . 51158 1 61 . 1 . 1 7 7 FC H6 H 1 7.4730 0.0000 . 1 . . . . . 7 FC H6 . 51158 1 62 . 1 . 1 7 7 FC C1' C 13 90.4221 0.0000 . 1 . . . . . 7 FC C1' . 51158 1 63 . 1 . 1 7 7 FC C5 C 13 97.7733 0.0000 . 1 . . . . . 7 FC C5 . 51158 1 64 . 1 . 1 7 7 FC C6 C 13 140.3982 0.0000 . 1 . . . . . 7 FC C6 . 51158 1 65 . 1 . 1 7 7 FC F2' F 19 -200.5566 0.0000 . 1 . . . . . 7 FC F2' . 51158 1 66 . 1 . 1 8 8 MRA H1' H 1 6.1388 0.0000 . 1 . . . . . 8 MRA H1' . 51158 1 67 . 1 . 1 8 8 MRA H2 H 1 7.4060 0.0000 . 1 . . . . . 8 MRA H2 . 51158 1 68 . 1 . 1 8 8 MRA H2' H 1 4.3565 0.0000 . 1 . . . . . 8 MRA H2' . 51158 1 69 . 1 . 1 8 8 MRA H8 H 1 8.0999 0.0000 . 1 . . . . . 8 MRA H8 . 51158 1 70 . 1 . 1 8 8 MRA HM'1 H 1 3.8062 0.0000 . 1 . . . . . 8 MRA HM'1 . 51158 1 71 . 1 . 1 8 8 MRA HM'2 H 1 3.8062 0.0000 . 1 . . . . . 8 MRA HM'2 . 51158 1 72 . 1 . 1 8 8 MRA HM'3 H 1 3.8062 0.0000 . 1 . . . . . 8 MRA HM'3 . 51158 1 73 . 1 . 1 8 8 MRA C1' C 13 89.0089 0.0000 . 1 . . . . . 8 MRA C1' . 51158 1 74 . 1 . 1 8 8 MRA C2 C 13 153.5610 0.0000 . 1 . . . . . 8 MRA C2 . 51158 1 75 . 1 . 1 8 8 MRA C8 C 13 139.5652 0.0000 . 1 . . . . . 8 MRA C8 . 51158 1 76 . 1 . 1 8 8 MRA CM2 C 13 60.0580 0.0000 . 1 . . . . . 8 MRA CM2 . 51158 1 77 . 1 . 1 8 8 MRA N1 N 15 221.5849 0.0000 . 1 . . . . . 8 MRA N1 . 51158 1 78 . 1 . 1 8 8 MRA N3 N 15 216.0682 0.0000 . 1 . . . . . 8 MRA N3 . 51158 1 79 . 1 . 1 9 9 FC H1' H 1 5.6252 0.0000 . 1 . . . . . 9 FC H1' . 51158 1 80 . 1 . 1 9 9 FC H2' H 1 4.9749 0.0000 . 1 . . . . . 9 FC H2' . 51158 1 81 . 1 . 1 9 9 FC H3' H 1 4.3482 0.0000 . 1 . . . . . 9 FC H3' . 51158 1 82 . 1 . 1 9 9 FC H5 H 1 5.2901 0.0000 . 1 . . . . . 9 FC H5 . 51158 1 83 . 1 . 1 9 9 FC H6 H 1 7.2740 0.0000 . 1 . . . . . 9 FC H6 . 51158 1 84 . 1 . 1 9 9 FC C1' C 13 90.5368 0.0000 . 1 . . . . . 9 FC C1' . 51158 1 85 . 1 . 1 9 9 FC C5 C 13 98.3619 0.0000 . 1 . . . . . 9 FC C5 . 51158 1 86 . 1 . 1 9 9 FC C6 C 13 139.7233 0.0000 . 1 . . . . . 9 FC C6 . 51158 1 87 . 1 . 1 9 9 FC F2' F 19 -200.3082 0.0000 . 1 . . . . . 9 FC F2' . 51158 1 88 . 1 . 1 10 10 5FU H1' H 1 5.4848 0.0000 . 1 . . . . . 10 5FU H1' . 51158 1 89 . 1 . 1 10 10 5FU H2'1 H 1 4.6609 0.0000 . 1 . . . . . 10 5FU H2'1 . 51158 1 90 . 1 . 1 10 10 5FU H3 H 1 14.0587 0.0000 . 1 . . . . . 10 5FU H3 . 51158 1 91 . 1 . 1 10 10 5FU H6 H 1 8.0962 0.0000 . 1 . . . . . 10 5FU H6 . 51158 1 92 . 1 . 1 10 10 5FU C1' C 13 93.6389 0.0000 . 1 . . . . . 10 5FU C1' . 51158 1 93 . 1 . 1 10 10 5FU C6 C 13 126.5952 0.0000 . 1 . . . . . 10 5FU C6 . 51158 1 94 . 1 . 1 10 10 5FU N3 N 15 162.3389 0.0000 . 1 . . . . . 10 5FU N3 . 51158 1 95 . 1 . 1 10 10 5FU F5 F 19 -167.2938 0.0000 . 1 . . . . . 10 5FU F5 . 51158 1 96 . 1 . 1 11 11 FG H1 H 1 12.8001 0.0000 . 1 . . . . . 11 FG H1 . 51158 1 97 . 1 . 1 11 11 FG H1' H 1 6.1790 0.0000 . 1 . . . . . 11 FG H1' . 51158 1 98 . 1 . 1 11 11 FG H2' H 1 5.2670 0.0000 . 1 . . . . . 11 FG H2' . 51158 1 99 . 1 . 1 11 11 FG H3' H 1 4.6649 0.0000 . 1 . . . . . 11 FG H3' . 51158 1 100 . 1 . 1 11 11 FG H4' H 1 4.5592 0.0000 . 1 . . . . . 11 FG H4' . 51158 1 101 . 1 . 1 11 11 FG H8 H 1 7.7153 0.0000 . 1 . . . . . 11 FG H8 . 51158 1 102 . 1 . 1 11 11 FG C1' C 13 89.7494 0.0000 . 1 . . . . . 11 FG C1' . 51158 1 103 . 1 . 1 11 11 FG C8 C 13 136.4202 0.0000 . 1 . . . . . 11 FG C8 . 51158 1 104 . 1 . 1 11 11 FG N1 N 15 147.7074 0.0000 . 1 . . . . . 11 FG N1 . 51158 1 105 . 1 . 1 11 11 FG F2' F 19 -201.2922 0.0000 . 1 . . . . . 11 FG F2' . 51158 1 106 . 1 . 1 12 12 5FU H1' H 1 5.4156 0.0000 . 1 . . . . . 12 5FU H1' . 51158 1 107 . 1 . 1 12 12 5FU H2'1 H 1 4.4036 0.0000 . 1 . . . . . 12 5FU H2'1 . 51158 1 108 . 1 . 1 12 12 5FU H3 H 1 15.0703 0.0000 . 1 . . . . . 12 5FU H3 . 51158 1 109 . 1 . 1 12 12 5FU H3' H 1 4.4914 0.0000 . 1 . . . . . 12 5FU H3' . 51158 1 110 . 1 . 1 12 12 5FU H6 H 1 7.9635 0.0000 . 1 . . . . . 12 5FU H6 . 51158 1 111 . 1 . 1 12 12 5FU C1' C 13 93.9772 0.0000 . 1 . . . . . 12 5FU C1' . 51158 1 112 . 1 . 1 12 12 5FU C6 C 13 126.1055 0.0000 . 1 . . . . . 12 5FU C6 . 51158 1 113 . 1 . 1 12 12 5FU N3 N 15 163.3274 0.0000 . 1 . . . . . 12 5FU N3 . 51158 1 114 . 1 . 1 12 12 5FU F5 F 19 -166.2815 0.0000 . 1 . . . . . 12 5FU F5 . 51158 1 115 . 1 . 1 13 13 5FU H1' H 1 5.6126 0.0000 . 1 . . . . . 13 5FU H1' . 51158 1 116 . 1 . 1 13 13 5FU H2'1 H 1 4.4321 0.0000 . 1 . . . . . 13 5FU H2'1 . 51158 1 117 . 1 . 1 13 13 5FU H3 H 1 14.5784 0.0000 . 1 . . . . . 13 5FU H3 . 51158 1 118 . 1 . 1 13 13 5FU H3' H 1 4.5508 0.0000 . 1 . . . . . 13 5FU H3' . 51158 1 119 . 1 . 1 13 13 5FU H4' H 1 4.1223 0.0000 . 1 . . . . . 13 5FU H4' . 51158 1 120 . 1 . 1 13 13 5FU H6 H 1 8.2988 0.0000 . 1 . . . . . 13 5FU H6 . 51158 1 121 . 1 . 1 13 13 5FU C1' C 13 93.9455 0.0000 . 1 . . . . . 13 5FU C1' . 51158 1 122 . 1 . 1 13 13 5FU C6 C 13 127.8609 0.0000 . 1 . . . . . 13 5FU C6 . 51158 1 123 . 1 . 1 13 13 5FU N3 N 15 164.1841 0.0000 . 1 . . . . . 13 5FU N3 . 51158 1 124 . 1 . 1 13 13 5FU F5 F 19 -167.5408 0.0000 . 1 . . . . . 13 5FU F5 . 51158 1 125 . 1 . 1 14 14 MRC H1' H 1 5.7693 0.0000 . 1 . . . . . 14 MRC H1' . 51158 1 126 . 1 . 1 14 14 MRC H2' H 1 4.0768 0.0000 . 1 . . . . . 14 MRC H2' . 51158 1 127 . 1 . 1 14 14 MRC H5 H 1 5.6947 0.0000 . 1 . . . . . 14 MRC H5 . 51158 1 128 . 1 . 1 14 14 MRC H6 H 1 7.8850 0.0000 . 1 . . . . . 14 MRC H6 . 51158 1 129 . 1 . 1 14 14 MRC HM'1 H 1 3.6199 0.0000 . 1 . . . . . 14 MRC HM'1 . 51158 1 130 . 1 . 1 14 14 MRC HM'2 H 1 3.6199 0.0000 . 1 . . . . . 14 MRC HM'2 . 51158 1 131 . 1 . 1 14 14 MRC HM'3 H 1 3.6199 0.0000 . 1 . . . . . 14 MRC HM'3 . 51158 1 132 . 1 . 1 14 14 MRC C1' C 13 89.7467 0.0000 . 1 . . . . . 14 MRC C1' . 51158 1 133 . 1 . 1 14 14 MRC C5 C 13 97.9571 0.0000 . 1 . . . . . 14 MRC C5 . 51158 1 134 . 1 . 1 14 14 MRC C6 C 13 141.6532 0.0000 . 1 . . . . . 14 MRC C6 . 51158 1 135 . 1 . 1 14 14 MRC CM2 C 13 59.3576 0.0000 . 1 . . . . . 14 MRC CM2 . 51158 1 136 . 1 . 1 15 15 G H1 H 1 12.0901 0.0000 . 1 . . . . . 15 G H1 . 51158 1 137 . 1 . 1 15 15 G H1' H 1 5.6849 0.0000 . 1 . . . . . 15 G H1' . 51158 1 138 . 1 . 1 15 15 G H8 H 1 7.5772 0.0000 . 1 . . . . . 15 G H8 . 51158 1 139 . 1 . 1 15 15 G C1' C 13 92.1668 0.0000 . 1 . . . . . 15 G C1' . 51158 1 140 . 1 . 1 15 15 G C8 C 13 136.9412 0.0000 . 1 . . . . . 15 G C8 . 51158 1 141 . 1 . 1 15 15 G N1 N 15 146.1420 0.0000 . 1 . . . . . 15 G N1 . 51158 1 142 . 1 . 1 16 16 DT H6 H 1 7.4460 0.0000 . 1 . . . . . 16 DT H6 . 51158 1 143 . 2 . 2 1 1 C H1' H 1 5.6212 0.0000 . 1 . . . . . 18 C H1' . 51158 1 144 . 2 . 2 1 1 C H5 H 1 5.9440 0.0000 . 1 . . . . . 18 C H5 . 51158 1 145 . 2 . 2 1 1 C H6 H 1 8.0169 0.0000 . 1 . . . . . 18 C H6 . 51158 1 146 . 2 . 2 1 1 C C1' C 13 93.9455 0.0000 . 1 . . . . . 18 C C1' . 51158 1 147 . 2 . 2 1 1 C C5 C 13 98.8949 0.0000 . 1 . . . . . 18 C C5 . 51158 1 148 . 2 . 2 1 1 C C6 C 13 142.6825 0.0000 . 1 . . . . . 18 C C6 . 51158 1 149 . 2 . 2 2 2 G H1 H 1 12.0523 0.0000 . 1 . . . . . 19 G H1 . 51158 1 150 . 2 . 2 2 2 G H1' H 1 5.7661 0.0000 . 1 . . . . . 19 G H1' . 51158 1 151 . 2 . 2 2 2 G H2' H 1 4.6183 0.0000 . 1 . . . . . 19 G H2' . 51158 1 152 . 2 . 2 2 2 G H8 H 1 7.8586 0.0000 . 1 . . . . . 19 G H8 . 51158 1 153 . 2 . 2 2 2 G C1' C 13 92.8202 0.0000 . 1 . . . . . 19 G C1' . 51158 1 154 . 2 . 2 2 2 G C8 C 13 137.2302 0.0000 . 1 . . . . . 19 G C8 . 51158 1 155 . 2 . 2 2 2 G N1 N 15 146.0890 0.0000 . 1 . . . . . 19 G N1 . 51158 1 156 . 2 . 2 3 3 MRA H1' H 1 6.0639 0.0000 . 1 . . . . . 20 MRA H1' . 51158 1 157 . 2 . 2 3 3 MRA H2 H 1 7.2990 0.0000 . 1 . . . . . 20 MRA H2 . 51158 1 158 . 2 . 2 3 3 MRA H2' H 1 4.3553 0.0000 . 1 . . . . . 20 MRA H2' . 51158 1 159 . 2 . 2 3 3 MRA H8 H 1 7.9303 0.0000 . 1 . . . . . 20 MRA H8 . 51158 1 160 . 2 . 2 3 3 MRA HM'1 H 1 3.7880 0.0000 . 1 . . . . . 20 MRA HM'1 . 51158 1 161 . 2 . 2 3 3 MRA HM'2 H 1 3.7880 0.0000 . 1 . . . . . 20 MRA HM'2 . 51158 1 162 . 2 . 2 3 3 MRA HM'3 H 1 3.7880 0.0000 . 1 . . . . . 20 MRA HM'3 . 51158 1 163 . 2 . 2 3 3 MRA C1' C 13 89.1997 0.0000 . 1 . . . . . 20 MRA C1' . 51158 1 164 . 2 . 2 3 3 MRA C2 C 13 153.2355 0.0000 . 1 . . . . . 20 MRA C2 . 51158 1 165 . 2 . 2 3 3 MRA C8 C 13 140.2174 0.0000 . 1 . . . . . 20 MRA C8 . 51158 1 166 . 2 . 2 3 3 MRA CM2 C 13 60.2205 0.0000 . 1 . . . . . 20 MRA CM2 . 51158 1 167 . 2 . 2 3 3 MRA N1 N 15 218.3808 0.0000 . 1 . . . . . 20 MRA N1 . 51158 1 168 . 2 . 2 3 3 MRA N3 N 15 214.9043 0.0000 . 1 . . . . . 20 MRA N3 . 51158 1 169 . 2 . 2 4 4 FA H1' H 1 6.1198 0.0000 . 1 . . . . . 21 FA H1' . 51158 1 170 . 2 . 2 4 4 FA H2 H 1 7.6489 0.0000 . 1 . . . . . 21 FA H2 . 51158 1 171 . 2 . 2 4 4 FA H2' H 1 5.1236 0.0000 . 1 . . . . . 21 FA H2' . 51158 1 172 . 2 . 2 4 4 FA H3' H 1 4.5541 0.0000 . 1 . . . . . 21 FA H3' . 51158 1 173 . 2 . 2 4 4 FA H8 H 1 7.5134 0.0000 . 1 . . . . . 21 FA H8 . 51158 1 174 . 2 . 2 4 4 FA C1' C 13 89.3189 0.0000 . 1 . . . . . 21 FA C1' . 51158 1 175 . 2 . 2 4 4 FA C2 C 13 153.4904 0.0000 . 1 . . . . . 21 FA C2 . 51158 1 176 . 2 . 2 4 4 FA C8 C 13 137.9167 0.0000 . 1 . . . . . 21 FA C8 . 51158 1 177 . 2 . 2 4 4 FA N1 N 15 221.4250 0.0000 . 1 . . . . . 21 FA N1 . 51158 1 178 . 2 . 2 4 4 FA N3 N 15 212.7711 0.0000 . 1 . . . . . 21 FA N3 . 51158 1 179 . 2 . 2 4 4 FA F2' F 19 -200.9046 0.0000 . 1 . . . . . 21 FA F2' . 51158 1 180 . 2 . 2 5 5 MRC H1' H 1 5.6139 0.0000 . 1 . . . . . 22 MRC H1' . 51158 1 181 . 2 . 2 5 5 MRC H2' H 1 4.0802 0.0000 . 1 . . . . . 22 MRC H2' . 51158 1 182 . 2 . 2 5 5 MRC H5 H 1 5.1232 0.0000 . 1 . . . . . 22 MRC H5 . 51158 1 183 . 2 . 2 5 5 MRC H6 H 1 7.4599 0.0000 . 1 . . . . . 22 MRC H6 . 51158 1 184 . 2 . 2 5 5 MRC HM'1 H 1 3.6759 0.0000 . 1 . . . . . 22 MRC HM'1 . 51158 1 185 . 2 . 2 5 5 MRC HM'2 H 1 3.6759 0.0000 . 1 . . . . . 22 MRC HM'2 . 51158 1 186 . 2 . 2 5 5 MRC HM'3 H 1 3.6759 0.0000 . 1 . . . . . 22 MRC HM'3 . 51158 1 187 . 2 . 2 5 5 MRC C1' C 13 89.4724 0.0000 . 1 . . . . . 22 MRC C1' . 51158 1 188 . 2 . 2 5 5 MRC C5 C 13 97.4794 0.0000 . 1 . . . . . 22 MRC C5 . 51158 1 189 . 2 . 2 5 5 MRC C6 C 13 138.4534 0.0000 . 1 . . . . . 22 MRC C6 . 51158 1 190 . 2 . 2 5 5 MRC CM2 C 13 59.2154 0.0000 . 1 . . . . . 22 MRC CM2 . 51158 1 191 . 2 . 2 6 6 FA H1' H 1 6.2769 0.0000 . 1 . . . . . 23 FA H1' . 51158 1 192 . 2 . 2 6 6 FA H2 H 1 7.0871 0.0000 . 1 . . . . . 23 FA H2 . 51158 1 193 . 2 . 2 6 6 FA H2' H 1 5.4800 0.0000 . 1 . . . . . 23 FA H2' . 51158 1 194 . 2 . 2 6 6 FA H4' H 1 4.6034 0.0000 . 1 . . . . . 23 FA H4' . 51158 1 195 . 2 . 2 6 6 FA H8 H 1 7.9243 0.0000 . 1 . . . . . 23 FA H8 . 51158 1 196 . 2 . 2 6 6 FA C1' C 13 89.5729 0.0000 . 1 . . . . . 23 FA C1' . 51158 1 197 . 2 . 2 6 6 FA C2 C 13 152.6033 0.0000 . 1 . . . . . 23 FA C2 . 51158 1 198 . 2 . 2 6 6 FA C8 C 13 139.3190 0.0000 . 1 . . . . . 23 FA C8 . 51158 1 199 . 2 . 2 6 6 FA N1 N 15 219.2712 0.0000 . 1 . . . . . 23 FA N1 . 51158 1 200 . 2 . 2 6 6 FA N3 N 15 213.6660 0.0000 . 1 . . . . . 23 FA N3 . 51158 1 201 . 2 . 2 6 6 FA F2' F 19 -201.4217 0.0000 . 1 . . . . . 23 FA F2' . 51158 1 202 . 2 . 2 7 7 MRG H1 H 1 13.1567 0.0000 . 1 . . . . . 24 MRG H1 . 51158 1 203 . 2 . 2 7 7 MRG H1' H 1 5.7288 0.0000 . 1 . . . . . 24 MRG H1' . 51158 1 204 . 2 . 2 7 7 MRG H2' H 1 4.0619 0.0000 . 1 . . . . . 24 MRG H2' . 51158 1 205 . 2 . 2 7 7 MRG H3' H 1 4.4031 0.0000 . 1 . . . . . 24 MRG H3' . 51158 1 206 . 2 . 2 7 7 MRG H8 H 1 7.0835 0.0000 . 1 . . . . . 24 MRG H8 . 51158 1 207 . 2 . 2 7 7 MRG HM'1 H 1 3.7824 0.0000 . 1 . . . . . 24 MRG HM'1 . 51158 1 208 . 2 . 2 7 7 MRG HM'2 H 1 3.7824 0.0000 . 1 . . . . . 24 MRG HM'2 . 51158 1 209 . 2 . 2 7 7 MRG HM'3 H 1 3.7824 0.0000 . 1 . . . . . 24 MRG HM'3 . 51158 1 210 . 2 . 2 7 7 MRG C1' C 13 88.5669 0.0000 . 1 . . . . . 24 MRG C1' . 51158 1 211 . 2 . 2 7 7 MRG C8 C 13 135.6807 0.0000 . 1 . . . . . 24 MRG C8 . 51158 1 212 . 2 . 2 7 7 MRG CM2 C 13 59.6508 0.0000 . 1 . . . . . 24 MRG CM2 . 51158 1 213 . 2 . 2 7 7 MRG N1 N 15 147.6652 0.0000 . 1 . . . . . 24 MRG N1 . 51158 1 214 . 2 . 2 8 8 FU H1' H 1 5.8632 0.0000 . 1 . . . . . 25 FU H1' . 51158 1 215 . 2 . 2 8 8 FU H2' H 1 5.4039 0.0000 . 1 . . . . . 25 FU H2' . 51158 1 216 . 2 . 2 8 8 FU H3 H 1 13.9410 0.0000 . 1 . . . . . 25 FU H3 . 51158 1 217 . 2 . 2 8 8 FU H3' H 1 4.6378 0.0000 . 1 . . . . . 25 FU H3' . 51158 1 218 . 2 . 2 8 8 FU H5 H 1 5.0285 0.0000 . 1 . . . . . 25 FU H5 . 51158 1 219 . 2 . 2 8 8 FU H6 H 1 7.5793 0.0000 . 1 . . . . . 25 FU H6 . 51158 1 220 . 2 . 2 8 8 FU C1' C 13 90.2462 0.0000 . 1 . . . . . 25 FU C1' . 51158 1 221 . 2 . 2 8 8 FU C5 C 13 103.5988 0.0000 . 1 . . . . . 25 FU C5 . 51158 1 222 . 2 . 2 8 8 FU C6 C 13 140.5146 0.0000 . 1 . . . . . 25 FU C6 . 51158 1 223 . 2 . 2 8 8 FU N3 N 15 162.1528 0.0000 . 1 . . . . . 25 FU N3 . 51158 1 224 . 2 . 2 8 8 FU F2' F 19 -201.3283 0.0000 . 1 . . . . . 25 FU F2' . 51158 1 225 . 2 . 2 9 9 MRG H1 H 1 12.3926 0.0000 . 1 . . . . . 26 MRG H1 . 51158 1 226 . 2 . 2 9 9 MRG H1' H 1 6.0209 0.0000 . 1 . . . . . 26 MRG H1' . 51158 1 227 . 2 . 2 9 9 MRG H2' H 1 4.2497 0.0000 . 1 . . . . . 26 MRG H2' . 51158 1 228 . 2 . 2 9 9 MRG H8 H 1 7.7030 0.0000 . 1 . . . . . 26 MRG H8 . 51158 1 229 . 2 . 2 9 9 MRG HM'1 H 1 3.8175 0.0000 . 1 . . . . . 26 MRG HM'1 . 51158 1 230 . 2 . 2 9 9 MRG HM'2 H 1 3.8175 0.0000 . 1 . . . . . 26 MRG HM'2 . 51158 1 231 . 2 . 2 9 9 MRG HM'3 H 1 3.8175 0.0000 . 1 . . . . . 26 MRG HM'3 . 51158 1 232 . 2 . 2 9 9 MRG C1' C 13 88.4020 0.0000 . 1 . . . . . 26 MRG C1' . 51158 1 233 . 2 . 2 9 9 MRG C8 C 13 136.0220 0.0000 . 1 . . . . . 26 MRG C8 . 51158 1 234 . 2 . 2 9 9 MRG CM2 C 13 59.4395 0.0000 . 1 . . . . . 26 MRG CM2 . 51158 1 235 . 2 . 2 9 9 MRG N1 N 15 147.3316 0.0000 . 1 . . . . . 26 MRG N1 . 51158 1 236 . 2 . 2 10 10 FC H1' H 1 5.7805 0.0000 . 1 . . . . . 27 FC H1' . 51158 1 237 . 2 . 2 10 10 FC H2' H 1 5.1092 0.0000 . 1 . . . . . 27 FC H2' . 51158 1 238 . 2 . 2 10 10 FC H3' H 1 4.5306 0.0000 . 1 . . . . . 27 FC H3' . 51158 1 239 . 2 . 2 10 10 FC H5 H 1 5.2401 0.0000 . 1 . . . . . 27 FC H5 . 51158 1 240 . 2 . 2 10 10 FC H6 H 1 7.5911 0.0000 . 1 . . . . . 27 FC H6 . 51158 1 241 . 2 . 2 10 10 FC C1' C 13 90.4563 0.0000 . 1 . . . . . 27 FC C1' . 51158 1 242 . 2 . 2 10 10 FC C5 C 13 97.7511 0.0000 . 1 . . . . . 27 FC C5 . 51158 1 243 . 2 . 2 10 10 FC C6 C 13 140.5146 0.0000 . 1 . . . . . 27 FC C6 . 51158 1 244 . 2 . 2 10 10 FC F2' F 19 -200.1577 0.0000 . 1 . . . . . 27 FC F2' . 51158 1 245 . 2 . 2 11 11 MRU H1' H 1 5.7201 0.0000 . 1 . . . . . 28 MRU H1' . 51158 1 246 . 2 . 2 11 11 MRU H2' H 1 4.2669 0.0000 . 1 . . . . . 28 MRU H2' . 51158 1 247 . 2 . 2 11 11 MRU H3 H 1 13.0818 0.0000 . 1 . . . . . 28 MRU H3 . 51158 1 248 . 2 . 2 11 11 MRU H3' H 1 4.6604 0.0000 . 1 . . . . . 28 MRU H3' . 51158 1 249 . 2 . 2 11 11 MRU H5 H 1 5.5008 0.0000 . 1 . . . . . 28 MRU H5 . 51158 1 250 . 2 . 2 11 11 MRU H6 H 1 7.9273 0.0000 . 1 . . . . . 28 MRU H6 . 51158 1 251 . 2 . 2 11 11 MRU HM'1 H 1 3.7058 0.0000 . 1 . . . . . 28 MRU HM'1 . 51158 1 252 . 2 . 2 11 11 MRU HM'2 H 1 3.7058 0.0000 . 1 . . . . . 28 MRU HM'2 . 51158 1 253 . 2 . 2 11 11 MRU HM'3 H 1 3.7058 0.0000 . 1 . . . . . 28 MRU HM'3 . 51158 1 254 . 2 . 2 11 11 MRU C1' C 13 89.2947 0.0000 . 1 . . . . . 28 MRU C1' . 51158 1 255 . 2 . 2 11 11 MRU C5 C 13 103.8136 0.0000 . 1 . . . . . 28 MRU C5 . 51158 1 256 . 2 . 2 11 11 MRU C6 C 13 141.7421 0.0000 . 1 . . . . . 28 MRU C6 . 51158 1 257 . 2 . 2 11 11 MRU CM2 C 13 59.0209 0.0000 . 1 . . . . . 28 MRU CM2 . 51158 1 258 . 2 . 2 11 11 MRU N3 N 15 161.2582 0.0000 . 1 . . . . . 28 MRU N3 . 51158 1 259 . 2 . 2 12 12 FA H1' H 1 6.4019 0.0000 . 1 . . . . . 29 FA H1' . 51158 1 260 . 2 . 2 12 12 FA H2 H 1 7.0300 0.0000 . 1 . . . . . 29 FA H2 . 51158 1 261 . 2 . 2 12 12 FA H2' H 1 5.1634 0.0000 . 1 . . . . . 29 FA H2' . 51158 1 262 . 2 . 2 12 12 FA H3' H 1 4.8148 0.0000 . 1 . . . . . 29 FA H3' . 51158 1 263 . 2 . 2 12 12 FA H4' H 1 4.6314 0.0000 . 1 . . . . . 29 FA H4' . 51158 1 264 . 2 . 2 12 12 FA H8 H 1 8.1758 0.0000 . 1 . . . . . 29 FA H8 . 51158 1 265 . 2 . 2 12 12 FA C1' C 13 89.3417 0.0000 . 1 . . . . . 29 FA C1' . 51158 1 266 . 2 . 2 12 12 FA C2 C 13 153.1671 0.0000 . 1 . . . . . 29 FA C2 . 51158 1 267 . 2 . 2 12 12 FA C8 C 13 139.7619 0.0000 . 1 . . . . . 29 FA C8 . 51158 1 268 . 2 . 2 12 12 FA N1 N 15 221.0946 0.0000 . 1 . . . . . 29 FA N1 . 51158 1 269 . 2 . 2 12 12 FA N3 N 15 212.9591 0.0000 . 1 . . . . . 29 FA N3 . 51158 1 270 . 2 . 2 12 12 FA F2' F 19 -200.6203 0.0000 . 1 . . . . . 29 FA F2' . 51158 1 271 . 2 . 2 13 13 MRU H1' H 1 5.6504 0.0000 . 1 . . . . . 30 MRU H1' . 51158 1 272 . 2 . 2 13 13 MRU H2' H 1 4.0399 0.0000 . 1 . . . . . 30 MRU H2' . 51158 1 273 . 2 . 2 13 13 MRU H3 H 1 13.2221 0.0000 . 1 . . . . . 30 MRU H3 . 51158 1 274 . 2 . 2 13 13 MRU H5 H 1 5.1006 0.0000 . 1 . . . . . 30 MRU H5 . 51158 1 275 . 2 . 2 13 13 MRU H6 H 1 7.6531 0.0000 . 1 . . . . . 30 MRU H6 . 51158 1 276 . 2 . 2 13 13 MRU HM'1 H 1 3.6389 0.0000 . 1 . . . . . 30 MRU HM'1 . 51158 1 277 . 2 . 2 13 13 MRU HM'2 H 1 3.6389 0.0000 . 1 . . . . . 30 MRU HM'2 . 51158 1 278 . 2 . 2 13 13 MRU HM'3 H 1 3.6389 0.0000 . 1 . . . . . 30 MRU HM'3 . 51158 1 279 . 2 . 2 13 13 MRU C1' C 13 88.7933 0.0000 . 1 . . . . . 30 MRU C1' . 51158 1 280 . 2 . 2 13 13 MRU C5 C 13 103.3680 0.0000 . 1 . . . . . 30 MRU C5 . 51158 1 281 . 2 . 2 13 13 MRU C6 C 13 140.6644 0.0000 . 1 . . . . . 30 MRU C6 . 51158 1 282 . 2 . 2 13 13 MRU CM2 C 13 59.1166 0.0000 . 1 . . . . . 30 MRU CM2 . 51158 1 283 . 2 . 2 13 13 MRU N3 N 15 161.6701 0.0000 . 1 . . . . . 30 MRU N3 . 51158 1 284 . 2 . 2 14 14 FG H1 H 1 12.6231 0.0000 . 1 . . . . . 31 FG H1 . 51158 1 285 . 2 . 2 14 14 FG H1' H 1 6.1616 0.0000 . 1 . . . . . 31 FG H1' . 51158 1 286 . 2 . 2 14 14 FG H2' H 1 5.1411 0.0000 . 1 . . . . . 31 FG H2' . 51158 1 287 . 2 . 2 14 14 FG H3' H 1 4.6538 0.0000 . 1 . . . . . 31 FG H3' . 51158 1 288 . 2 . 2 14 14 FG H8 H 1 7.5889 0.0000 . 1 . . . . . 31 FG H8 . 51158 1 289 . 2 . 2 14 14 FG C1' C 13 89.5118 0.0000 . 1 . . . . . 31 FG C1' . 51158 1 290 . 2 . 2 14 14 FG C8 C 13 135.8131 0.0000 . 1 . . . . . 31 FG C8 . 51158 1 291 . 2 . 2 14 14 FG N1 N 15 147.6805 0.0000 . 1 . . . . . 31 FG N1 . 51158 1 292 . 2 . 2 14 14 FG F2' F 19 -200.2999 0.0000 . 1 . . . . . 31 FG F2' . 51158 1 293 . 2 . 2 15 15 C H1' H 1 5.5825 0.0000 . 1 . . . . . 32 C H1' . 51158 1 294 . 2 . 2 15 15 C H5 H 1 5.1898 0.0000 . 1 . . . . . 32 C H5 . 51158 1 295 . 2 . 2 15 15 C H6 H 1 7.4745 0.0000 . 1 . . . . . 32 C H6 . 51158 1 296 . 2 . 2 15 15 C C1' C 13 93.5721 0.0000 . 1 . . . . . 32 C C1' . 51158 1 297 . 2 . 2 15 15 C C5 C 13 97.7733 0.0000 . 1 . . . . . 32 C C5 . 51158 1 298 . 2 . 2 15 15 C C6 C 13 140.4683 0.0000 . 1 . . . . . 32 C C6 . 51158 1 299 . 2 . 2 16 16 DT H1' H 1 5.9545 0.0000 . 1 . . . . . 33 DT H1' . 51158 1 stop_ save_