data_30788 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30788 _Entry.Title ; The FARFAR-NMR Ensemble of 29-mer HIV-1 Trans-activation Response Element RNA (N=20) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-08-18 _Entry.Accession_date 2020-08-18 _Entry.Last_release_date 2020-09-01 _Entry.Original_release_date 2020-09-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 H. Shi H. . . . 30788 2 A. Rangadurai A. . . . 30788 3 R. Roy R. . . . 30788 4 J. Yesselman J. D. . . 30788 5 H. Al-Hashimi H. M. . . 30788 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID FARFAR . 30788 FARFAR-NMR . 30788 'HIV-1 RNA' . 30788 RNA . 30788 'VIRUS RNA' . 30788 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30788 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 191 30788 '15N chemical shifts' 8 30788 '1H chemical shifts' 222 30788 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-09-22 2020-08-18 update BMRB 'update entry citation' 30788 1 . . 2020-10-05 2020-08-18 original author 'original release' 30788 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7JU1 'BMRB Entry Tracking System' 30788 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30788 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33139729 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Rapid and accurate determination of atomistic RNA dynamic ensemble models using NMR and structure prediction ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 11 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5531 _Citation.Page_last 5531 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 H. Shi H. . . . 30788 1 2 A. Rangadurai A. . . . 30788 1 3 H. Abou-Assi H. . . . 30788 1 4 R. Roy R. . . . 30788 1 5 D. Case D. A. . . 30788 1 6 D. Herschlag D. . . . 30788 1 7 J. Yesselman J. D. . . 30788 1 8 H. Al-Hashimi H. M. . . 30788 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30788 _Assembly.ID 1 _Assembly.Name 'RNA (29-MER)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A X yes . . . . . . 30788 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30788 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID X _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGCAGAUCUGAGCCUGGGAG CUCUCUGCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9307.555 _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 . 30788 1 2 . G . 30788 1 3 . C . 30788 1 4 . A . 30788 1 5 . G . 30788 1 6 . A . 30788 1 7 . U . 30788 1 8 . C . 30788 1 9 . U . 30788 1 10 . G . 30788 1 11 . A . 30788 1 12 . G . 30788 1 13 . C . 30788 1 14 . C . 30788 1 15 . U . 30788 1 16 . G . 30788 1 17 . G . 30788 1 18 . G . 30788 1 19 . A . 30788 1 20 . G . 30788 1 21 . C . 30788 1 22 . U . 30788 1 23 . C . 30788 1 24 . U . 30788 1 25 . C . 30788 1 26 . U . 30788 1 27 . G . 30788 1 28 . C . 30788 1 29 . C . 30788 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 30788 1 . G 2 2 30788 1 . C 3 3 30788 1 . A 4 4 30788 1 . G 5 5 30788 1 . A 6 6 30788 1 . U 7 7 30788 1 . C 8 8 30788 1 . U 9 9 30788 1 . G 10 10 30788 1 . A 11 11 30788 1 . G 12 12 30788 1 . C 13 13 30788 1 . C 14 14 30788 1 . U 15 15 30788 1 . G 16 16 30788 1 . G 17 17 30788 1 . G 18 18 30788 1 . A 19 19 30788 1 . G 20 20 30788 1 . C 21 21 30788 1 . U 22 22 30788 1 . C 23 23 30788 1 . U 24 24 30788 1 . C 25 25 30788 1 . U 26 26 30788 1 . G 27 27 30788 1 . C 28 28 30788 1 . C 29 29 30788 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30788 _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 . 11676 organism . 'Human immunodeficiency virus 1' HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 30788 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30788 _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' . . . . . . . . . . . . . . . . 30788 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30788 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM 13C,15N mtTAR_E0, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 mtTAR_E0 '[U-13C; U-15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 30788 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30788 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM 13C,15N mtTAR_EI22, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 mtTAR_EI22 '[U-13C; U-15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 30788 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30788 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM 13C,15N mtTAR_EII22, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 mtTAR_EII22 '[U-13C; U-15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 30788 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30788 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM 13C,15N mtTAR_EI3, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 mtTAR_EI3 '[U-13C; U-15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 30788 4 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 30788 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 25 . mM 30788 1 pH 6.4 . pH 30788 1 pressure 1 . atm 30788 1 temperature 298 . K 30788 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30788 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30788 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30788 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30788 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30788 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30788 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30788 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30788 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30788 3 'peak picking' . 30788 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 30788 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30788 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 600 . . . 30788 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30788 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 5 '2D 1H-13C TROSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 6 '2D 1H-13C TROSY' no . . . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 7 '2D 1H-13C TROSY' no . . . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 8 '2D 1H-13C TROSY' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 9 '2D 1H-13C S3CT HSQC' no . . . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 10 '2D 1H-13C S3CT HSQC' no . . . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 11 '2D 1H-13C S3CT HSQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 12 '2D 1H-13C S3CT HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 13 '2D 1H-15N HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 14 '2D 1H-15N HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 15 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 16 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 17 '2D 1H-15N HSQC without decoupling' no . . . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 18 '2D 1H-15N HSQC without decoupling' no . . . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 19 '2D 1H-15N HSQC without decoupling' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 1 20 '2D 1H-15N HSQC without decoupling' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30788 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 30788 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.25144953 . . . . . 30788 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 30788 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.10132912 . . . . . 30788 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 30788 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 30788 1 2 '2D 1H-13C HSQC' . . . 30788 1 3 '2D 1H-13C HSQC' . . . 30788 1 4 '2D 1H-13C HSQC' . . . 30788 1 5 '2D 1H-13C TROSY' . . . 30788 1 6 '2D 1H-13C TROSY' . . . 30788 1 7 '2D 1H-13C TROSY' . . . 30788 1 8 '2D 1H-13C TROSY' . . . 30788 1 9 '2D 1H-13C S3CT HSQC' . . . 30788 1 10 '2D 1H-13C S3CT HSQC' . . . 30788 1 11 '2D 1H-13C S3CT HSQC' . . . 30788 1 12 '2D 1H-13C S3CT HSQC' . . . 30788 1 13 '2D 1H-15N HSQC' . . . 30788 1 14 '2D 1H-15N HSQC' . . . 30788 1 15 '2D 1H-15N HSQC' . . . 30788 1 16 '2D 1H-15N HSQC' . . . 30788 1 17 '2D 1H-15N HSQC without decoupling' . . . 30788 1 18 '2D 1H-15N HSQC without decoupling' . . . 30788 1 19 '2D 1H-15N HSQC without decoupling' . . . 30788 1 20 '2D 1H-15N HSQC without decoupling' . . . 30788 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 5.819 . . . . . . . X 17 G H1' . 30788 1 2 . 1 . 1 1 1 G H2' H 1 4.945 . . . . . . . X 17 G H2' . 30788 1 3 . 1 . 1 1 1 G H3' H 1 4.726 . . . . . . . X 17 G H3' . 30788 1 4 . 1 . 1 1 1 G H4' H 1 4.565 . . . . . . . X 17 G H4' . 30788 1 5 . 1 . 1 1 1 G H8 H 1 8.133 . . . . . . . X 17 G H8 . 30788 1 6 . 1 . 1 1 1 G C1' C 13 91.110 . . . . . . . X 17 G C1' . 30788 1 7 . 1 . 1 1 1 G C2' C 13 74.965 . . . . . . . X 17 G C2' . 30788 1 8 . 1 . 1 1 1 G C3' C 13 75.003 . . . . . . . X 17 G C3' . 30788 1 9 . 1 . 1 1 1 G C4' C 13 83.598 . . . . . . . X 17 G C4' . 30788 1 10 . 1 . 1 1 1 G C5' C 13 67.436 . . . . . . . X 17 G C5' . 30788 1 11 . 1 . 1 1 1 G C8 C 13 139.054 . . . . . . . X 17 G C8 . 30788 1 12 . 1 . 1 2 2 G H1 H 1 13.275 . . . . . . . X 18 G H1 . 30788 1 13 . 1 . 1 2 2 G H1' H 1 5.908 . . . . . . . X 18 G H1' . 30788 1 14 . 1 . 1 2 2 G H2' H 1 4.562 . . . . . . . X 18 G H2' . 30788 1 15 . 1 . 1 2 2 G H3' H 1 4.558 . . . . . . . X 18 G H3' . 30788 1 16 . 1 . 1 2 2 G H4' H 1 4.555 . . . . . . . X 18 G H4' . 30788 1 17 . 1 . 1 2 2 G H8 H 1 7.628 . . . . . . . X 18 G H8 . 30788 1 18 . 1 . 1 2 2 G C1' C 13 93.020 . . . . . . . X 18 G C1' . 30788 1 19 . 1 . 1 2 2 G C2' C 13 75.317 . . . . . . . X 18 G C2' . 30788 1 20 . 1 . 1 2 2 G C3' C 13 73.136 . . . . . . . X 18 G C3' . 30788 1 21 . 1 . 1 2 2 G C4' C 13 82.610 . . . . . . . X 18 G C4' . 30788 1 22 . 1 . 1 2 2 G C8 C 13 136.892 . . . . . . . X 18 G C8 . 30788 1 23 . 1 . 1 2 2 G N1 N 15 148.500 . . . . . . . X 18 G N1 . 30788 1 24 . 1 . 1 3 3 C H1' H 1 5.511 . . . . . . . X 19 C H1' . 30788 1 25 . 1 . 1 3 3 C H2' H 1 4.555 . . . . . . . X 19 C H2' . 30788 1 26 . 1 . 1 3 3 C H3' H 1 4.521 . . . . . . . X 19 C H3' . 30788 1 27 . 1 . 1 3 3 C H4' H 1 4.435 . . . . . . . X 19 C H4' . 30788 1 28 . 1 . 1 3 3 C H5 H 1 5.255 . . . . . . . X 19 C H5 . 30788 1 29 . 1 . 1 3 3 C H5' H 1 4.570 . . . . . . . X 19 C H5' . 30788 1 30 . 1 . 1 3 3 C H5'' H 1 4.106 . . . . . . . X 19 C H5'' . 30788 1 31 . 1 . 1 3 3 C H6 H 1 7.657 . . . . . . . X 19 C H6 . 30788 1 32 . 1 . 1 3 3 C C1' C 13 93.807 . . . . . . . X 19 C C1' . 30788 1 33 . 1 . 1 3 3 C C2' C 13 75.385 . . . . . . . X 19 C C2' . 30788 1 34 . 1 . 1 3 3 C C3' C 13 72.215 . . . . . . . X 19 C C3' . 30788 1 35 . 1 . 1 3 3 C C4' C 13 81.835 . . . . . . . X 19 C C4' . 30788 1 36 . 1 . 1 3 3 C C5 C 13 97.419 . . . . . . . X 19 C C5 . 30788 1 37 . 1 . 1 3 3 C C5' C 13 64.532 . . . . . . . X 19 C C5' . 30788 1 38 . 1 . 1 3 3 C C6 C 13 140.653 . . . . . . . X 19 C C6 . 30788 1 39 . 1 . 1 4 4 A H1' H 1 5.939 . . . . . . . X 20 A H1' . 30788 1 40 . 1 . 1 4 4 A H2 H 1 6.999 . . . . . . . X 20 A H2 . 30788 1 41 . 1 . 1 4 4 A H2' H 1 4.687 . . . . . . . X 20 A H2' . 30788 1 42 . 1 . 1 4 4 A H3' H 1 4.655 . . . . . . . X 20 A H3' . 30788 1 43 . 1 . 1 4 4 A H4' H 1 4.487 . . . . . . . X 20 A H4' . 30788 1 44 . 1 . 1 4 4 A H5' H 1 4.530 . . . . . . . X 20 A H5' . 30788 1 45 . 1 . 1 4 4 A H5'' H 1 4.148 . . . . . . . X 20 A H5'' . 30788 1 46 . 1 . 1 4 4 A H8 H 1 7.944 . . . . . . . X 20 A H8 . 30788 1 47 . 1 . 1 4 4 A C1' C 13 92.944 . . . . . . . X 20 A C1' . 30788 1 48 . 1 . 1 4 4 A C2 C 13 152.435 . . . . . . . X 20 A C2 . 30788 1 49 . 1 . 1 4 4 A C2' C 13 75.784 . . . . . . . X 20 A C2' . 30788 1 50 . 1 . 1 4 4 A C3' C 13 73.065 . . . . . . . X 20 A C3' . 30788 1 51 . 1 . 1 4 4 A C4' C 13 81.947 . . . . . . . X 20 A C4' . 30788 1 52 . 1 . 1 4 4 A C5' C 13 65.441 . . . . . . . X 20 A C5' . 30788 1 53 . 1 . 1 4 4 A C8 C 13 139.339 . . . . . . . X 20 A C8 . 30788 1 54 . 1 . 1 5 5 G H1 H 1 12.614 . . . . . . . X 21 G H1 . 30788 1 55 . 1 . 1 5 5 G H1' H 1 5.492 . . . . . . . X 21 G H1' . 30788 1 56 . 1 . 1 5 5 G H2' H 1 4.458 . . . . . . . X 21 G H2' . 30788 1 57 . 1 . 1 5 5 G H3' H 1 4.376 . . . . . . . X 21 G H3' . 30788 1 58 . 1 . 1 5 5 G H4' H 1 4.430 . . . . . . . X 21 G H4' . 30788 1 59 . 1 . 1 5 5 G H5' H 1 4.411 . . . . . . . X 21 G H5' . 30788 1 60 . 1 . 1 5 5 G H5'' H 1 4.034 . . . . . . . X 21 G H5'' . 30788 1 61 . 1 . 1 5 5 G H8 H 1 7.054 . . . . . . . X 21 G H8 . 30788 1 62 . 1 . 1 5 5 G C1' C 13 92.625 . . . . . . . X 21 G C1' . 30788 1 63 . 1 . 1 5 5 G C2' C 13 75.423 . . . . . . . X 21 G C2' . 30788 1 64 . 1 . 1 5 5 G C3' C 13 73.319 . . . . . . . X 21 G C3' . 30788 1 65 . 1 . 1 5 5 G C4' C 13 82.214 . . . . . . . X 21 G C4' . 30788 1 66 . 1 . 1 5 5 G C5' C 13 66.272 . . . . . . . X 21 G C5' . 30788 1 67 . 1 . 1 5 5 G C8 C 13 135.963 . . . . . . . X 21 G C8 . 30788 1 68 . 1 . 1 5 5 G N1 N 15 147.240 . . . . . . . X 21 G N1 . 30788 1 69 . 1 . 1 6 6 A H1' H 1 5.880 . . . . . . . X 22 A H1' . 30788 1 70 . 1 . 1 6 6 A H2 H 1 7.561 . . . . . . . X 22 A H2 . 30788 1 71 . 1 . 1 6 6 A H2' H 1 4.379 . . . . . . . X 22 A H2' . 30788 1 72 . 1 . 1 6 6 A H3' H 1 4.431 . . . . . . . X 22 A H3' . 30788 1 73 . 1 . 1 6 6 A H4' H 1 4.433 . . . . . . . X 22 A H4' . 30788 1 74 . 1 . 1 6 6 A H5' H 1 4.427 . . . . . . . X 22 A H5' . 30788 1 75 . 1 . 1 6 6 A H5'' H 1 4.046 . . . . . . . X 22 A H5'' . 30788 1 76 . 1 . 1 6 6 A H8 H 1 7.598 . . . . . . . X 22 A H8 . 30788 1 77 . 1 . 1 6 6 A C1' C 13 92.441 . . . . . . . X 22 A C1' . 30788 1 78 . 1 . 1 6 6 A C2 C 13 154.308 . . . . . . . X 22 A C2 . 30788 1 79 . 1 . 1 6 6 A C2' C 13 76.076 . . . . . . . X 22 A C2' . 30788 1 80 . 1 . 1 6 6 A C3' C 13 73.983 . . . . . . . X 22 A C3' . 30788 1 81 . 1 . 1 6 6 A C4' C 13 83.239 . . . . . . . X 22 A C4' . 30788 1 82 . 1 . 1 6 6 A C5' C 13 65.748 . . . . . . . X 22 A C5' . 30788 1 83 . 1 . 1 6 6 A C8 C 13 139.572 . . . . . . . X 22 A C8 . 30788 1 84 . 1 . 1 7 7 U H1' H 1 5.589 . . . . . . . X 23 U H1' . 30788 1 85 . 1 . 1 7 7 U H2' H 1 4.119 . . . . . . . X 23 U H2' . 30788 1 86 . 1 . 1 7 7 U H3' H 1 4.485 . . . . . . . X 23 U H3' . 30788 1 87 . 1 . 1 7 7 U H4' H 1 4.360 . . . . . . . X 23 U H4' . 30788 1 88 . 1 . 1 7 7 U H5 H 1 5.323 . . . . . . . X 23 U H5 . 30788 1 89 . 1 . 1 7 7 U H5' H 1 4.031 . . . . . . . X 23 U H5' . 30788 1 90 . 1 . 1 7 7 U H5'' H 1 4.248 . . . . . . . X 23 U H5'' . 30788 1 91 . 1 . 1 7 7 U H6 H 1 7.417 . . . . . . . X 23 U H6 . 30788 1 92 . 1 . 1 7 7 U C1' C 13 90.829 . . . . . . . X 23 U C1' . 30788 1 93 . 1 . 1 7 7 U C2' C 13 75.733 . . . . . . . X 23 U C2' . 30788 1 94 . 1 . 1 7 7 U C3' C 13 76.180 . . . . . . . X 23 U C3' . 30788 1 95 . 1 . 1 7 7 U C4' C 13 84.329 . . . . . . . X 23 U C4' . 30788 1 96 . 1 . 1 7 7 U C5 C 13 104.471 . . . . . . . X 23 U C5 . 30788 1 97 . 1 . 1 7 7 U C5' C 13 66.514 . . . . . . . X 23 U C5' . 30788 1 98 . 1 . 1 7 7 U C6 C 13 142.006 . . . . . . . X 23 U C6 . 30788 1 99 . 1 . 1 8 8 C H1' H 1 5.788 . . . . . . . X 24 C H1' . 30788 1 100 . 1 . 1 8 8 C H2' H 1 4.332 . . . . . . . X 24 C H2' . 30788 1 101 . 1 . 1 8 8 C H3' H 1 4.492 . . . . . . . X 24 C H3' . 30788 1 102 . 1 . 1 8 8 C H4' H 1 4.357 . . . . . . . X 24 C H4' . 30788 1 103 . 1 . 1 8 8 C H5 H 1 5.874 . . . . . . . X 24 C H5 . 30788 1 104 . 1 . 1 8 8 C H5' H 1 4.085 . . . . . . . X 24 C H5' . 30788 1 105 . 1 . 1 8 8 C H5'' H 1 4.208 . . . . . . . X 24 C H5'' . 30788 1 106 . 1 . 1 8 8 C H6 H 1 7.757 . . . . . . . X 24 C H6 . 30788 1 107 . 1 . 1 8 8 C C1' C 13 92.183 . . . . . . . X 24 C C1' . 30788 1 108 . 1 . 1 8 8 C C2' C 13 75.904 . . . . . . . X 24 C C2' . 30788 1 109 . 1 . 1 8 8 C C3' C 13 75.703 . . . . . . . X 24 C C3' . 30788 1 110 . 1 . 1 8 8 C C4' C 13 83.907 . . . . . . . X 24 C C4' . 30788 1 111 . 1 . 1 8 8 C C5 C 13 98.575 . . . . . . . X 24 C C5 . 30788 1 112 . 1 . 1 8 8 C C5' C 13 67.024 . . . . . . . X 24 C C5' . 30788 1 113 . 1 . 1 8 8 C C6 C 13 143.334 . . . . . . . X 24 C C6 . 30788 1 114 . 1 . 1 9 9 U H1' H 1 5.777 . . . . . . . X 25 U H1' . 30788 1 115 . 1 . 1 9 9 U H2' H 1 4.518 . . . . . . . X 25 U H2' . 30788 1 116 . 1 . 1 9 9 U H3' H 1 4.579 . . . . . . . X 25 U H3' . 30788 1 117 . 1 . 1 9 9 U H4' H 1 4.464 . . . . . . . X 25 U H4' . 30788 1 118 . 1 . 1 9 9 U H5 H 1 5.796 . . . . . . . X 25 U H5 . 30788 1 119 . 1 . 1 9 9 U H5' H 1 4.294 . . . . . . . X 25 U H5' . 30788 1 120 . 1 . 1 9 9 U H5'' H 1 4.138 . . . . . . . X 25 U H5'' . 30788 1 121 . 1 . 1 9 9 U H6 H 1 7.845 . . . . . . . X 25 U H6 . 30788 1 122 . 1 . 1 9 9 U C1' C 13 92.197 . . . . . . . X 25 U C1' . 30788 1 123 . 1 . 1 9 9 U C2' C 13 75.396 . . . . . . . X 25 U C2' . 30788 1 124 . 1 . 1 9 9 U C3' C 13 75.004 . . . . . . . X 25 U C3' . 30788 1 125 . 1 . 1 9 9 U C4' C 13 83.874 . . . . . . . X 25 U C4' . 30788 1 126 . 1 . 1 9 9 U C5 C 13 104.697 . . . . . . . X 25 U C5 . 30788 1 127 . 1 . 1 9 9 U C5' C 13 66.736 . . . . . . . X 25 U C5' . 30788 1 128 . 1 . 1 9 9 U C6 C 13 143.114 . . . . . . . X 25 U C6 . 30788 1 129 . 1 . 1 10 10 G H1 H 1 12.436 . . . . . . . X 26 G H1 . 30788 1 130 . 1 . 1 10 10 G H1' H 1 5.803 . . . . . . . X 26 G H1' . 30788 1 131 . 1 . 1 10 10 G H2' H 1 4.788 . . . . . . . X 26 G H2' . 30788 1 132 . 1 . 1 10 10 G H3' H 1 4.679 . . . . . . . X 26 G H3' . 30788 1 133 . 1 . 1 10 10 G H4' H 1 4.530 . . . . . . . X 26 G H4' . 30788 1 134 . 1 . 1 10 10 G H5' H 1 4.423 . . . . . . . X 26 G H5' . 30788 1 135 . 1 . 1 10 10 G H5'' H 1 4.199 . . . . . . . X 26 G H5'' . 30788 1 136 . 1 . 1 10 10 G H8 H 1 7.850 . . . . . . . X 26 G H8 . 30788 1 137 . 1 . 1 10 10 G C1' C 13 92.127 . . . . . . . X 26 G C1' . 30788 1 138 . 1 . 1 10 10 G C2' C 13 75.442 . . . . . . . X 26 G C2' . 30788 1 139 . 1 . 1 10 10 G C3' C 13 74.187 . . . . . . . X 26 G C3' . 30788 1 140 . 1 . 1 10 10 G C4' C 13 82.808 . . . . . . . X 26 G C4' . 30788 1 141 . 1 . 1 10 10 G C5' C 13 66.654 . . . . . . . X 26 G C5' . 30788 1 142 . 1 . 1 10 10 G C8 C 13 137.523 . . . . . . . X 26 G C8 . 30788 1 143 . 1 . 1 10 10 G N1 N 15 147.385 . . . . . . . X 26 G N1 . 30788 1 144 . 1 . 1 11 11 A H1' H 1 6.038 . . . . . . . X 27 A H1' . 30788 1 145 . 1 . 1 11 11 A H2 H 1 7.544 . . . . . . . X 27 A H2 . 30788 1 146 . 1 . 1 11 11 A H2' H 1 4.803 . . . . . . . X 27 A H2' . 30788 1 147 . 1 . 1 11 11 A H3' H 1 4.668 . . . . . . . X 27 A H3' . 30788 1 148 . 1 . 1 11 11 A H4' H 1 4.582 . . . . . . . X 27 A H4' . 30788 1 149 . 1 . 1 11 11 A H5' H 1 4.548 . . . . . . . X 27 A H5' . 30788 1 150 . 1 . 1 11 11 A H5'' H 1 4.246 . . . . . . . X 27 A H5'' . 30788 1 151 . 1 . 1 11 11 A H8 H 1 7.873 . . . . . . . X 27 A H8 . 30788 1 152 . 1 . 1 11 11 A C1' C 13 93.065 . . . . . . . X 27 A C1' . 30788 1 153 . 1 . 1 11 11 A C2 C 13 153.442 . . . . . . . X 27 A C2 . 30788 1 154 . 1 . 1 11 11 A C2' C 13 75.646 . . . . . . . X 27 A C2' . 30788 1 155 . 1 . 1 11 11 A C3' C 13 73.390 . . . . . . . X 27 A C3' . 30788 1 156 . 1 . 1 11 11 A C4' C 13 82.395 . . . . . . . X 27 A C4' . 30788 1 157 . 1 . 1 11 11 A C5' C 13 66.107 . . . . . . . X 27 A C5' . 30788 1 158 . 1 . 1 11 11 A C8 C 13 139.842 . . . . . . . X 27 A C8 . 30788 1 159 . 1 . 1 12 12 G H1 H 1 13.515 . . . . . . . X 28 G H1 . 30788 1 160 . 1 . 1 12 12 G H1' H 1 5.682 . . . . . . . X 28 G H1' . 30788 1 161 . 1 . 1 12 12 G H2' H 1 4.494 . . . . . . . X 28 G H2' . 30788 1 162 . 1 . 1 12 12 G H3' H 1 4.408 . . . . . . . X 28 G H3' . 30788 1 163 . 1 . 1 12 12 G H4' H 1 4.496 . . . . . . . X 28 G H4' . 30788 1 164 . 1 . 1 12 12 G H5' H 1 4.482 . . . . . . . X 28 G H5' . 30788 1 165 . 1 . 1 12 12 G H5'' H 1 4.091 . . . . . . . X 28 G H5'' . 30788 1 166 . 1 . 1 12 12 G H8 H 1 7.235 . . . . . . . X 28 G H8 . 30788 1 167 . 1 . 1 12 12 G C1' C 13 92.872 . . . . . . . X 28 G C1' . 30788 1 168 . 1 . 1 12 12 G C2' C 13 75.303 . . . . . . . X 28 G C2' . 30788 1 169 . 1 . 1 12 12 G C3' C 13 72.944 . . . . . . . X 28 G C3' . 30788 1 170 . 1 . 1 12 12 G C4' C 13 82.048 . . . . . . . X 28 G C4' . 30788 1 171 . 1 . 1 12 12 G C5' C 13 65.865 . . . . . . . X 28 G C5' . 30788 1 172 . 1 . 1 12 12 G C8 C 13 135.701 . . . . . . . X 28 G C8 . 30788 1 173 . 1 . 1 12 12 G N1 N 15 148.533 . . . . . . . X 28 G N1 . 30788 1 174 . 1 . 1 13 13 C H1' H 1 5.500 . . . . . . . X 29 C H1' . 30788 1 175 . 1 . 1 13 13 C H2' H 1 4.251 . . . . . . . X 29 C H2' . 30788 1 176 . 1 . 1 13 13 C H3' H 1 4.417 . . . . . . . X 29 C H3' . 30788 1 177 . 1 . 1 13 13 C H4' H 1 4.382 . . . . . . . X 29 C H4' . 30788 1 178 . 1 . 1 13 13 C H5 H 1 5.150 . . . . . . . X 29 C H5 . 30788 1 179 . 1 . 1 13 13 C H5' H 1 4.564 . . . . . . . X 29 C H5' . 30788 1 180 . 1 . 1 13 13 C H5'' H 1 4.057 . . . . . . . X 29 C H5'' . 30788 1 181 . 1 . 1 13 13 C H6 H 1 7.531 . . . . . . . X 29 C H6 . 30788 1 182 . 1 . 1 13 13 C C1' C 13 94.451 . . . . . . . X 29 C C1' . 30788 1 183 . 1 . 1 13 13 C C2' C 13 75.470 . . . . . . . X 29 C C2' . 30788 1 184 . 1 . 1 13 13 C C3' C 13 72.117 . . . . . . . X 29 C C3' . 30788 1 185 . 1 . 1 13 13 C C4' C 13 82.057 . . . . . . . X 29 C C4' . 30788 1 186 . 1 . 1 13 13 C C5 C 13 97.185 . . . . . . . X 29 C C5 . 30788 1 187 . 1 . 1 13 13 C C5' C 13 64.358 . . . . . . . X 29 C C5' . 30788 1 188 . 1 . 1 13 13 C C6 C 13 140.884 . . . . . . . X 29 C C6 . 30788 1 189 . 1 . 1 14 14 C H1' H 1 5.887 . . . . . . . X 30 C H1' . 30788 1 190 . 1 . 1 14 14 C H2' H 1 4.483 . . . . . . . X 30 C H2' . 30788 1 191 . 1 . 1 14 14 C H3' H 1 4.401 . . . . . . . X 30 C H3' . 30788 1 192 . 1 . 1 14 14 C H4' H 1 4.370 . . . . . . . X 30 C H4' . 30788 1 193 . 1 . 1 14 14 C H5 H 1 5.546 . . . . . . . X 30 C H5 . 30788 1 194 . 1 . 1 14 14 C H5' H 1 4.449 . . . . . . . X 30 C H5' . 30788 1 195 . 1 . 1 14 14 C H5'' H 1 4.058 . . . . . . . X 30 C H5'' . 30788 1 196 . 1 . 1 14 14 C H6 H 1 7.655 . . . . . . . X 30 C H6 . 30788 1 197 . 1 . 1 14 14 C C1' C 13 91.879 . . . . . . . X 30 C C1' . 30788 1 198 . 1 . 1 14 14 C C2' C 13 75.377 . . . . . . . X 30 C C2' . 30788 1 199 . 1 . 1 14 14 C C3' C 13 75.879 . . . . . . . X 30 C C3' . 30788 1 200 . 1 . 1 14 14 C C4' C 13 83.868 . . . . . . . X 30 C C4' . 30788 1 201 . 1 . 1 14 14 C C5 C 13 98.766 . . . . . . . X 30 C C5 . 30788 1 202 . 1 . 1 14 14 C C5' C 13 65.867 . . . . . . . X 30 C C5' . 30788 1 203 . 1 . 1 14 14 C C6 C 13 141.933 . . . . . . . X 30 C C6 . 30788 1 204 . 1 . 1 15 15 U H1' H 1 5.729 . . . . . . . X 31 U H1' . 30788 1 205 . 1 . 1 15 15 U H2' H 1 4.281 . . . . . . . X 31 U H2' . 30788 1 206 . 1 . 1 15 15 U H3' H 1 4.511 . . . . . . . X 31 U H3' . 30788 1 207 . 1 . 1 15 15 U H4' H 1 4.257 . . . . . . . X 31 U H4' . 30788 1 208 . 1 . 1 15 15 U H5 H 1 5.788 . . . . . . . X 31 U H5 . 30788 1 209 . 1 . 1 15 15 U H5' H 1 3.977 . . . . . . . X 31 U H5' . 30788 1 210 . 1 . 1 15 15 U H6 H 1 7.753 . . . . . . . X 31 U H6 . 30788 1 211 . 1 . 1 15 15 U C1' C 13 90.985 . . . . . . . X 31 U C1' . 30788 1 212 . 1 . 1 15 15 U C2' C 13 75.580 . . . . . . . X 31 U C2' . 30788 1 213 . 1 . 1 15 15 U C3' C 13 76.442 . . . . . . . X 31 U C3' . 30788 1 214 . 1 . 1 15 15 U C4' C 13 84.819 . . . . . . . X 31 U C4' . 30788 1 215 . 1 . 1 15 15 U C5 C 13 105.197 . . . . . . . X 31 U C5 . 30788 1 216 . 1 . 1 15 15 U C5' C 13 67.304 . . . . . . . X 31 U C5' . 30788 1 217 . 1 . 1 15 15 U C6 C 13 143.380 . . . . . . . X 31 U C6 . 30788 1 218 . 1 . 1 16 16 G H1' H 1 5.495 . . . . . . . X 32 G H1' . 30788 1 219 . 1 . 1 16 16 G H2' H 1 4.635 . . . . . . . X 32 G H2' . 30788 1 220 . 1 . 1 16 16 G H3' H 1 4.625 . . . . . . . X 32 G H3' . 30788 1 221 . 1 . 1 16 16 G H4' H 1 4.123 . . . . . . . X 32 G H4' . 30788 1 222 . 1 . 1 16 16 G H5' H 1 4.002 . . . . . . . X 32 G H5' . 30788 1 223 . 1 . 1 16 16 G H8 H 1 7.802 . . . . . . . X 32 G H8 . 30788 1 224 . 1 . 1 16 16 G C1' C 13 89.535 . . . . . . . X 32 G C1' . 30788 1 225 . 1 . 1 16 16 G C2' C 13 75.323 . . . . . . . X 32 G C2' . 30788 1 226 . 1 . 1 16 16 G C3' C 13 77.803 . . . . . . . X 32 G C3' . 30788 1 227 . 1 . 1 16 16 G C4' C 13 85.181 . . . . . . . X 32 G C4' . 30788 1 228 . 1 . 1 16 16 G C5' C 13 67.794 . . . . . . . X 32 G C5' . 30788 1 229 . 1 . 1 16 16 G C8 C 13 140.596 . . . . . . . X 32 G C8 . 30788 1 230 . 1 . 1 17 17 G H1' H 1 5.515 . . . . . . . X 33 G H1' . 30788 1 231 . 1 . 1 17 17 G H2' H 1 4.521 . . . . . . . X 33 G H2' . 30788 1 232 . 1 . 1 17 17 G H3' H 1 4.663 . . . . . . . X 33 G H3' . 30788 1 233 . 1 . 1 17 17 G H4' H 1 4.004 . . . . . . . X 33 G H4' . 30788 1 234 . 1 . 1 17 17 G H5' H 1 3.896 . . . . . . . X 33 G H5' . 30788 1 235 . 1 . 1 17 17 G H8 H 1 7.650 . . . . . . . X 33 G H8 . 30788 1 236 . 1 . 1 17 17 G C1' C 13 89.889 . . . . . . . X 33 G C1' . 30788 1 237 . 1 . 1 17 17 G C2' C 13 75.768 . . . . . . . X 33 G C2' . 30788 1 238 . 1 . 1 17 17 G C3' C 13 77.286 . . . . . . . X 33 G C3' . 30788 1 239 . 1 . 1 17 17 G C4' C 13 84.738 . . . . . . . X 33 G C4' . 30788 1 240 . 1 . 1 17 17 G C5' C 13 67.814 . . . . . . . X 33 G C5' . 30788 1 241 . 1 . 1 17 17 G C8 C 13 139.519 . . . . . . . X 33 G C8 . 30788 1 242 . 1 . 1 18 18 G H1' H 1 5.941 . . . . . . . X 34 G H1' . 30788 1 243 . 1 . 1 18 18 G H2' H 1 4.960 . . . . . . . X 34 G H2' . 30788 1 244 . 1 . 1 18 18 G H3' H 1 5.001 . . . . . . . X 34 G H3' . 30788 1 245 . 1 . 1 18 18 G H4' H 1 4.500 . . . . . . . X 34 G H4' . 30788 1 246 . 1 . 1 18 18 G H5' H 1 4.125 . . . . . . . X 34 G H5' . 30788 1 247 . 1 . 1 18 18 G H5'' H 1 4.222 . . . . . . . X 34 G H5'' . 30788 1 248 . 1 . 1 18 18 G H8 H 1 7.902 . . . . . . . X 34 G H8 . 30788 1 249 . 1 . 1 18 18 G C1' C 13 89.374 . . . . . . . X 34 G C1' . 30788 1 250 . 1 . 1 18 18 G C2' C 13 75.679 . . . . . . . X 34 G C2' . 30788 1 251 . 1 . 1 18 18 G C3' C 13 76.405 . . . . . . . X 34 G C3' . 30788 1 252 . 1 . 1 18 18 G C4' C 13 84.546 . . . . . . . X 34 G C4' . 30788 1 253 . 1 . 1 18 18 G C5' C 13 67.577 . . . . . . . X 34 G C5' . 30788 1 254 . 1 . 1 18 18 G C8 C 13 138.930 . . . . . . . X 34 G C8 . 30788 1 255 . 1 . 1 19 19 A H1' H 1 6.050 . . . . . . . X 35 A H1' . 30788 1 256 . 1 . 1 19 19 A H2 H 1 8.232 . . . . . . . X 35 A H2 . 30788 1 257 . 1 . 1 19 19 A H2' H 1 4.869 . . . . . . . X 35 A H2' . 30788 1 258 . 1 . 1 19 19 A H3' H 1 4.918 . . . . . . . X 35 A H3' . 30788 1 259 . 1 . 1 19 19 A H4' H 1 4.625 . . . . . . . X 35 A H4' . 30788 1 260 . 1 . 1 19 19 A H5' H 1 4.357 . . . . . . . X 35 A H5' . 30788 1 261 . 1 . 1 19 19 A H8 H 1 8.424 . . . . . . . X 35 A H8 . 30788 1 262 . 1 . 1 19 19 A C1' C 13 90.735 . . . . . . . X 35 A C1' . 30788 1 263 . 1 . 1 19 19 A C2' C 13 76.205 . . . . . . . X 35 A C2' . 30788 1 264 . 1 . 1 19 19 A C3' C 13 75.857 . . . . . . . X 35 A C3' . 30788 1 265 . 1 . 1 19 19 A C4' C 13 85.084 . . . . . . . X 35 A C4' . 30788 1 266 . 1 . 1 19 19 A C5' C 13 68.255 . . . . . . . X 35 A C5' . 30788 1 267 . 1 . 1 19 19 A C8 C 13 142.601 . . . . . . . X 35 A C8 . 30788 1 268 . 1 . 1 20 20 G H1 H 1 13.240 . . . . . . . X 36 G H1 . 30788 1 269 . 1 . 1 20 20 G H1' H 1 5.503 . . . . . . . X 36 G H1' . 30788 1 270 . 1 . 1 20 20 G H2' H 1 4.558 . . . . . . . X 36 G H2' . 30788 1 271 . 1 . 1 20 20 G H3' H 1 4.472 . . . . . . . X 36 G H3' . 30788 1 272 . 1 . 1 20 20 G H4' H 1 4.520 . . . . . . . X 36 G H4' . 30788 1 273 . 1 . 1 20 20 G H5' H 1 4.475 . . . . . . . X 36 G H5' . 30788 1 274 . 1 . 1 20 20 G H5'' H 1 4.183 . . . . . . . X 36 G H5'' . 30788 1 275 . 1 . 1 20 20 G H8 H 1 7.417 . . . . . . . X 36 G H8 . 30788 1 276 . 1 . 1 20 20 G C1' C 13 93.398 . . . . . . . X 36 G C1' . 30788 1 277 . 1 . 1 20 20 G C2' C 13 74.935 . . . . . . . X 36 G C2' . 30788 1 278 . 1 . 1 20 20 G C3' C 13 73.417 . . . . . . . X 36 G C3' . 30788 1 279 . 1 . 1 20 20 G C4' C 13 82.904 . . . . . . . X 36 G C4' . 30788 1 280 . 1 . 1 20 20 G C5' C 13 66.350 . . . . . . . X 36 G C5' . 30788 1 281 . 1 . 1 20 20 G C8 C 13 136.810 . . . . . . . X 36 G C8 . 30788 1 282 . 1 . 1 20 20 G N1 N 15 148.579 . . . . . . . X 36 G N1 . 30788 1 283 . 1 . 1 21 21 C H1' H 1 5.572 . . . . . . . X 37 C H1' . 30788 1 284 . 1 . 1 21 21 C H2' H 1 4.381 . . . . . . . X 37 C H2' . 30788 1 285 . 1 . 1 21 21 C H3' H 1 4.500 . . . . . . . X 37 C H3' . 30788 1 286 . 1 . 1 21 21 C H4' H 1 4.447 . . . . . . . X 37 C H4' . 30788 1 287 . 1 . 1 21 21 C H5 H 1 5.255 . . . . . . . X 37 C H5 . 30788 1 288 . 1 . 1 21 21 C H5' H 1 4.582 . . . . . . . X 37 C H5' . 30788 1 289 . 1 . 1 21 21 C H5'' H 1 4.090 . . . . . . . X 37 C H5'' . 30788 1 290 . 1 . 1 21 21 C H6 H 1 7.789 . . . . . . . X 37 C H6 . 30788 1 291 . 1 . 1 21 21 C C1' C 13 94.070 . . . . . . . X 37 C C1' . 30788 1 292 . 1 . 1 21 21 C C2' C 13 75.469 . . . . . . . X 37 C C2' . 30788 1 293 . 1 . 1 21 21 C C3' C 13 72.050 . . . . . . . X 37 C C3' . 30788 1 294 . 1 . 1 21 21 C C4' C 13 81.943 . . . . . . . X 37 C C4' . 30788 1 295 . 1 . 1 21 21 C C5 C 13 96.808 . . . . . . . X 37 C C5 . 30788 1 296 . 1 . 1 21 21 C C5' C 13 64.357 . . . . . . . X 37 C C5' . 30788 1 297 . 1 . 1 21 21 C C6 C 13 141.464 . . . . . . . X 37 C C6 . 30788 1 298 . 1 . 1 22 22 U H1' H 1 5.603 . . . . . . . X 38 U H1' . 30788 1 299 . 1 . 1 22 22 U H2' H 1 4.550 . . . . . . . X 38 U H2' . 30788 1 300 . 1 . 1 22 22 U H3 H 1 14.010 . . . . . . . X 38 U H3 . 30788 1 301 . 1 . 1 22 22 U H3' H 1 4.529 . . . . . . . X 38 U H3' . 30788 1 302 . 1 . 1 22 22 U H4' H 1 4.439 . . . . . . . X 38 U H4' . 30788 1 303 . 1 . 1 22 22 U H5 H 1 5.433 . . . . . . . X 38 U H5 . 30788 1 304 . 1 . 1 22 22 U H5' H 1 4.573 . . . . . . . X 38 U H5' . 30788 1 305 . 1 . 1 22 22 U H5'' H 1 4.108 . . . . . . . X 38 U H5'' . 30788 1 306 . 1 . 1 22 22 U H6 H 1 7.897 . . . . . . . X 38 U H6 . 30788 1 307 . 1 . 1 22 22 U C1' C 13 93.770 . . . . . . . X 38 U C1' . 30788 1 308 . 1 . 1 22 22 U C2' C 13 75.392 . . . . . . . X 38 U C2' . 30788 1 309 . 1 . 1 22 22 U C3' C 13 72.300 . . . . . . . X 38 U C3' . 30788 1 310 . 1 . 1 22 22 U C4' C 13 82.052 . . . . . . . X 38 U C4' . 30788 1 311 . 1 . 1 22 22 U C5 C 13 103.339 . . . . . . . X 38 U C5 . 30788 1 312 . 1 . 1 22 22 U C5' C 13 64.480 . . . . . . . X 38 U C5' . 30788 1 313 . 1 . 1 22 22 U C6 C 13 142.062 . . . . . . . X 38 U C6 . 30788 1 314 . 1 . 1 22 22 U N3 N 15 162.438 . . . . . . . X 38 U N3 . 30788 1 315 . 1 . 1 23 23 C H1' H 1 5.625 . . . . . . . X 39 C H1' . 30788 1 316 . 1 . 1 23 23 C H2' H 1 4.376 . . . . . . . X 39 C H2' . 30788 1 317 . 1 . 1 23 23 C H3' H 1 4.349 . . . . . . . X 39 C H3' . 30788 1 318 . 1 . 1 23 23 C H4' H 1 4.473 . . . . . . . X 39 C H4' . 30788 1 319 . 1 . 1 23 23 C H5 H 1 5.666 . . . . . . . X 39 C H5 . 30788 1 320 . 1 . 1 23 23 C H5' H 1 4.500 . . . . . . . X 39 C H5' . 30788 1 321 . 1 . 1 23 23 C H5'' H 1 4.121 . . . . . . . X 39 C H5'' . 30788 1 322 . 1 . 1 23 23 C H6 H 1 7.743 . . . . . . . X 39 C H6 . 30788 1 323 . 1 . 1 23 23 C C1' C 13 93.927 . . . . . . . X 39 C C1' . 30788 1 324 . 1 . 1 23 23 C C2' C 13 75.806 . . . . . . . X 39 C C2' . 30788 1 325 . 1 . 1 23 23 C C3' C 13 73.080 . . . . . . . X 39 C C3' . 30788 1 326 . 1 . 1 23 23 C C4' C 13 82.365 . . . . . . . X 39 C C4' . 30788 1 327 . 1 . 1 23 23 C C5 C 13 97.966 . . . . . . . X 39 C C5 . 30788 1 328 . 1 . 1 23 23 C C5' C 13 65.598 . . . . . . . X 39 C C5' . 30788 1 329 . 1 . 1 23 23 C C6 C 13 141.538 . . . . . . . X 39 C C6 . 30788 1 330 . 1 . 1 24 24 U H1' H 1 5.669 . . . . . . . X 40 U H1' . 30788 1 331 . 1 . 1 24 24 U H2' H 1 4.333 . . . . . . . X 40 U H2' . 30788 1 332 . 1 . 1 24 24 U H3' H 1 4.561 . . . . . . . X 40 U H3' . 30788 1 333 . 1 . 1 24 24 U H4' H 1 4.410 . . . . . . . X 40 U H4' . 30788 1 334 . 1 . 1 24 24 U H5 H 1 5.640 . . . . . . . X 40 U H5 . 30788 1 335 . 1 . 1 24 24 U H5' H 1 4.472 . . . . . . . X 40 U H5' . 30788 1 336 . 1 . 1 24 24 U H5'' H 1 4.133 . . . . . . . X 40 U H5'' . 30788 1 337 . 1 . 1 24 24 U H6 H 1 7.832 . . . . . . . X 40 U H6 . 30788 1 338 . 1 . 1 24 24 U C1' C 13 93.123 . . . . . . . X 40 U C1' . 30788 1 339 . 1 . 1 24 24 U C2' C 13 75.668 . . . . . . . X 40 U C2' . 30788 1 340 . 1 . 1 24 24 U C3' C 13 73.363 . . . . . . . X 40 U C3' . 30788 1 341 . 1 . 1 24 24 U C4' C 13 83.295 . . . . . . . X 40 U C4' . 30788 1 342 . 1 . 1 24 24 U C5 C 13 104.433 . . . . . . . X 40 U C5 . 30788 1 343 . 1 . 1 24 24 U C5' C 13 65.175 . . . . . . . X 40 U C5' . 30788 1 344 . 1 . 1 24 24 U C6 C 13 141.880 . . . . . . . X 40 U C6 . 30788 1 345 . 1 . 1 25 25 C H1' H 1 5.493 . . . . . . . X 41 C H1' . 30788 1 346 . 1 . 1 25 25 C H2' H 1 4.377 . . . . . . . X 41 C H2' . 30788 1 347 . 1 . 1 25 25 C H3' H 1 4.471 . . . . . . . X 41 C H3' . 30788 1 348 . 1 . 1 25 25 C H4' H 1 4.451 . . . . . . . X 41 C H4' . 30788 1 349 . 1 . 1 25 25 C H5 H 1 5.897 . . . . . . . X 41 C H5 . 30788 1 350 . 1 . 1 25 25 C H5' H 1 4.433 . . . . . . . X 41 C H5' . 30788 1 351 . 1 . 1 25 25 C H5'' H 1 4.139 . . . . . . . X 41 C H5'' . 30788 1 352 . 1 . 1 25 25 C H6 H 1 7.976 . . . . . . . X 41 C H6 . 30788 1 353 . 1 . 1 25 25 C C1' C 13 94.103 . . . . . . . X 41 C C1' . 30788 1 354 . 1 . 1 25 25 C C2' C 13 75.356 . . . . . . . X 41 C C2' . 30788 1 355 . 1 . 1 25 25 C C3' C 13 72.903 . . . . . . . X 41 C C3' . 30788 1 356 . 1 . 1 25 25 C C4' C 13 82.362 . . . . . . . X 41 C C4' . 30788 1 357 . 1 . 1 25 25 C C5 C 13 98.201 . . . . . . . X 41 C C5 . 30788 1 358 . 1 . 1 25 25 C C5' C 13 65.407 . . . . . . . X 41 C C5' . 30788 1 359 . 1 . 1 25 25 C C6 C 13 142.340 . . . . . . . X 41 C C6 . 30788 1 360 . 1 . 1 26 26 U H1' H 1 5.489 . . . . . . . X 42 U H1' . 30788 1 361 . 1 . 1 26 26 U H2' H 1 4.598 . . . . . . . X 42 U H2' . 30788 1 362 . 1 . 1 26 26 U H3 H 1 13.326 . . . . . . . X 42 U H3 . 30788 1 363 . 1 . 1 26 26 U H3' H 1 4.607 . . . . . . . X 42 U H3' . 30788 1 364 . 1 . 1 26 26 U H4' H 1 4.444 . . . . . . . X 42 U H4' . 30788 1 365 . 1 . 1 26 26 U H5 H 1 5.443 . . . . . . . X 42 U H5 . 30788 1 366 . 1 . 1 26 26 U H5' H 1 4.558 . . . . . . . X 42 U H5' . 30788 1 367 . 1 . 1 26 26 U H5'' H 1 4.127 . . . . . . . X 42 U H5'' . 30788 1 368 . 1 . 1 26 26 U H6 H 1 7.874 . . . . . . . X 42 U H6 . 30788 1 369 . 1 . 1 26 26 U C1' C 13 93.604 . . . . . . . X 42 U C1' . 30788 1 370 . 1 . 1 26 26 U C2' C 13 75.133 . . . . . . . X 42 U C2' . 30788 1 371 . 1 . 1 26 26 U C3' C 13 72.595 . . . . . . . X 42 U C3' . 30788 1 372 . 1 . 1 26 26 U C4' C 13 82.155 . . . . . . . X 42 U C4' . 30788 1 373 . 1 . 1 26 26 U C5 C 13 103.700 . . . . . . . X 42 U C5 . 30788 1 374 . 1 . 1 26 26 U C5' C 13 64.835 . . . . . . . X 42 U C5' . 30788 1 375 . 1 . 1 26 26 U C6 C 13 141.944 . . . . . . . X 42 U C6 . 30788 1 376 . 1 . 1 26 26 U N3 N 15 162.169 . . . . . . . X 42 U N3 . 30788 1 377 . 1 . 1 27 27 G H1 H 1 12.510 . . . . . . . X 43 G H1 . 30788 1 378 . 1 . 1 27 27 G H1' H 1 5.793 . . . . . . . X 43 G H1' . 30788 1 379 . 1 . 1 27 27 G H2' H 1 4.488 . . . . . . . X 43 G H2' . 30788 1 380 . 1 . 1 27 27 G H3' H 1 4.608 . . . . . . . X 43 G H3' . 30788 1 381 . 1 . 1 27 27 G H4' H 1 4.482 . . . . . . . X 43 G H4' . 30788 1 382 . 1 . 1 27 27 G H5' H 1 4.536 . . . . . . . X 43 G H5' . 30788 1 383 . 1 . 1 27 27 G H5'' H 1 4.143 . . . . . . . X 43 G H5'' . 30788 1 384 . 1 . 1 27 27 G H8 H 1 7.776 . . . . . . . X 43 G H8 . 30788 1 385 . 1 . 1 27 27 G C1' C 13 92.765 . . . . . . . X 43 G C1' . 30788 1 386 . 1 . 1 27 27 G C2' C 13 75.355 . . . . . . . X 43 G C2' . 30788 1 387 . 1 . 1 27 27 G C3' C 13 72.741 . . . . . . . X 43 G C3' . 30788 1 388 . 1 . 1 27 27 G C4' C 13 81.997 . . . . . . . X 43 G C4' . 30788 1 389 . 1 . 1 27 27 G C5' C 13 65.303 . . . . . . . X 43 G C5' . 30788 1 390 . 1 . 1 27 27 G C8 C 13 136.389 . . . . . . . X 43 G C8 . 30788 1 391 . 1 . 1 27 27 G N1 N 15 147.762 . . . . . . . X 43 G N1 . 30788 1 392 . 1 . 1 28 28 C H1' H 1 5.469 . . . . . . . X 44 C H1' . 30788 1 393 . 1 . 1 28 28 C H2' H 1 4.217 . . . . . . . X 44 C H2' . 30788 1 394 . 1 . 1 28 28 C H3' H 1 4.433 . . . . . . . X 44 C H3' . 30788 1 395 . 1 . 1 28 28 C H4' H 1 4.380 . . . . . . . X 44 C H4' . 30788 1 396 . 1 . 1 28 28 C H5 H 1 5.204 . . . . . . . X 44 C H5 . 30788 1 397 . 1 . 1 28 28 C H5' H 1 4.562 . . . . . . . X 44 C H5' . 30788 1 398 . 1 . 1 28 28 C H5'' H 1 4.057 . . . . . . . X 44 C H5'' . 30788 1 399 . 1 . 1 28 28 C H6 H 1 7.664 . . . . . . . X 44 C H6 . 30788 1 400 . 1 . 1 28 28 C C1' C 13 94.100 . . . . . . . X 44 C C1' . 30788 1 401 . 1 . 1 28 28 C C2' C 13 75.559 . . . . . . . X 44 C C2' . 30788 1 402 . 1 . 1 28 28 C C3' C 13 71.981 . . . . . . . X 44 C C3' . 30788 1 403 . 1 . 1 28 28 C C4' C 13 81.912 . . . . . . . X 44 C C4' . 30788 1 404 . 1 . 1 28 28 C C5 C 13 96.905 . . . . . . . X 44 C C5 . 30788 1 405 . 1 . 1 28 28 C C5' C 13 64.358 . . . . . . . X 44 C C5' . 30788 1 406 . 1 . 1 28 28 C C6 C 13 141.000 . . . . . . . X 44 C C6 . 30788 1 407 . 1 . 1 29 29 C H1' H 1 5.747 . . . . . . . X 45 C H1' . 30788 1 408 . 1 . 1 29 29 C H2' H 1 3.996 . . . . . . . X 45 C H2' . 30788 1 409 . 1 . 1 29 29 C H3' H 1 4.161 . . . . . . . X 45 C H3' . 30788 1 410 . 1 . 1 29 29 C H4' H 1 4.151 . . . . . . . X 45 C H4' . 30788 1 411 . 1 . 1 29 29 C H5 H 1 5.505 . . . . . . . X 45 C H5 . 30788 1 412 . 1 . 1 29 29 C H5' H 1 4.466 . . . . . . . X 45 C H5' . 30788 1 413 . 1 . 1 29 29 C H5'' H 1 4.016 . . . . . . . X 45 C H5'' . 30788 1 414 . 1 . 1 29 29 C H6 H 1 7.650 . . . . . . . X 45 C H6 . 30788 1 415 . 1 . 1 29 29 C C1' C 13 92.926 . . . . . . . X 45 C C1' . 30788 1 416 . 1 . 1 29 29 C C2' C 13 77.548 . . . . . . . X 45 C C2' . 30788 1 417 . 1 . 1 29 29 C C3' C 13 69.655 . . . . . . . X 45 C C3' . 30788 1 418 . 1 . 1 29 29 C C4' C 13 83.387 . . . . . . . X 45 C C4' . 30788 1 419 . 1 . 1 29 29 C C5 C 13 98.174 . . . . . . . X 45 C C5 . 30788 1 420 . 1 . 1 29 29 C C5' C 13 65.085 . . . . . . . X 45 C C5' . 30788 1 421 . 1 . 1 29 29 C C6 C 13 141.719 . . . . . . . X 45 C C6 . 30788 1 stop_ save_