data_34777 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34777 _Entry.Title ; Structure of a symmetrical internal loop motif with three consecutive U:U mismatches from stem-loop 1 in the 3'-UTR of the SARS-CoV2 genomic RNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-12-07 _Entry.Accession_date 2022-12-07 _Entry.Last_release_date 2023-01-05 _Entry.Original_release_date 2023-01-05 _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 J. Voegele J. . . . 34777 2 E. Duchardt-Ferner E. . . . 34777 3 H. Schwalbe H. . . . 34777 4 J. Woehnert J. . . . 34777 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 3'-UTR . 34777 RNA . 34777 'RNA structure' . 34777 SARS-CoV-2 . 34777 'U:U mismatch' . 34777 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34777 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 88 34777 '15N chemical shifts' 23 34777 '1H chemical shifts' 128 34777 '31P chemical shifts' 10 34777 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-09-04 . original BMRB . 34777 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8BWT 'BMRB Entry Tracking System' 34777 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34777 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure of a symmetrical internal loop motif with three consecutive U:U mismatches from stem-loop 1 in the 3'-UTR of the SARS-CoV2 genomic RNA ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 J. Voegele J. . . . 34777 1 2 E. Duchardt-Ferner E. . . . 34777 1 3 J. Bains J. K. . . 34777 1 4 B. Knezic B. . . . 34777 1 5 A. Wacker A. . . . 34777 1 6 C. Sich C. . . . 34777 1 7 M. Goerlach M. . . . 34777 1 8 J. Weigand J. . . . 34777 1 9 J. Sponer J. . . . 34777 1 10 M. Krepl M. . . . 34777 1 11 H. Schwalbe H. . . . 34777 1 12 J. Woehnert J. . . . 34777 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34777 _Assembly.ID 1 _Assembly.Name 'RNA (26-MER)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34777 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34777 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGCGUUUUCGCUUCGGCGUU UACGCC ; _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 26 _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 8242.842 _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 . 34777 1 2 . G . 34777 1 3 . C . 34777 1 4 . G . 34777 1 5 . U . 34777 1 6 . U . 34777 1 7 . U . 34777 1 8 . U . 34777 1 9 . C . 34777 1 10 . G . 34777 1 11 . C . 34777 1 12 . U . 34777 1 13 . U . 34777 1 14 . C . 34777 1 15 . G . 34777 1 16 . G . 34777 1 17 . C . 34777 1 18 . G . 34777 1 19 . U . 34777 1 20 . U . 34777 1 21 . U . 34777 1 22 . A . 34777 1 23 . C . 34777 1 24 . G . 34777 1 25 . C . 34777 1 26 . C . 34777 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 34777 1 . G 2 2 34777 1 . C 3 3 34777 1 . G 4 4 34777 1 . U 5 5 34777 1 . U 6 6 34777 1 . U 7 7 34777 1 . U 8 8 34777 1 . C 9 9 34777 1 . G 10 10 34777 1 . C 11 11 34777 1 . U 12 12 34777 1 . U 13 13 34777 1 . C 14 14 34777 1 . G 15 15 34777 1 . G 16 16 34777 1 . C 17 17 34777 1 . G 18 18 34777 1 . U 19 19 34777 1 . U 20 20 34777 1 . U 21 21 34777 1 . A 22 22 34777 1 . C 23 23 34777 1 . G 24 24 34777 1 . C 25 25 34777 1 . C 26 26 34777 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 34777 _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 . 2697049 organism . 'Severe acute respiratory syndrome coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 34777 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 34777 _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' . . . . . . . . . . . . . . . . 34777 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34777 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '830 uM RNA (26-MER), 25 mM potassium phosphate, 50 mM potassium chloride, 5 % D2O, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _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 'RNA (26-MER)' 'natural abundance' 1 $assembly 1 $entity_1 . . 830 . . uM . . . . 34777 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 34777 1 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34777 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 34777 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34777 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM 13C,15N-A,U RNA (26-MER), 25 mM potassium phosphate, 50 mM potassium chloride, 5 % D2O, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _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 'RNA (26-MER)' [13C,15N-A,U] 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 34777 2 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 34777 2 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34777 2 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 34777 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34777 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM 13C,15N-A,U RNA (26-MER), 25 mM potassium phosphate, 50 mM potassium chloride, 100 % D2O, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (26-MER)' [13C,15N-A,U] 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 34777 3 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 34777 3 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34777 3 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 34777 3 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 34777 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 34777 1 pH 6.2 . pH 34777 1 pressure 1 . atm 34777 1 temperature 283 . K 34777 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 34777 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 34777 2 pH 6.2 . pH 34777 2 pressure 1 . atm 34777 2 temperature 298 . K 34777 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34777 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34777 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34777 1 'peak picking' . 34777 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34777 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34777 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34777 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34777 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34777 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34777 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 34777 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34777 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 34777 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 34777 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 34777 _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 . 600 . . . 34777 1 2 NMR_spectrometer_2 Bruker AVANCE . 700 . . . 34777 1 3 NMR_spectrometer_3 Bruker AVANCE . 800 . . . 34777 1 4 NMR_spectrometer_4 Bruker AVANCE . 900 . . . 34777 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 34777 _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-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34777 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34777 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34777 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34777 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34777 1 6 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34777 1 7 'H56C56(C4N3)H optimized for H56' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34777 1 8 'H56C56(C4N3)H optimized for C56' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34777 1 9 'H(C)N aromatic' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34777 1 10 'H(C)N aliphatic' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34777 1 11 H(C)P-CCH-TOCSY no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34777 1 12 H(N)CO no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34777 1 13 '3D HCCH-COSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34777 1 14 '3D HCCH-TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34777 1 15 HCC-TOCSY-CCH-E.COSY no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34777 1 16 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34777 1 17 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34777 1 18 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34777 1 19 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34777 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 34777 _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 0.000 internal indirect 0.251449530 . . . . . 34777 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34777 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34777 1 P 31 TMP phosphorus . . . . ppm 0.000 internal direct 1.0 . . . . . 34777 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 34777 _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-15N HSQC' . . . 34777 1 2 '2D 1H-1H NOESY' . . . 34777 1 3 '2D 1H-13C HSQC aromatic' . . . 34777 1 4 '2D 1H-13C HSQC aliphatic' . . . 34777 1 5 '2D 1H-13C HSQC aliphatic' . . . 34777 1 6 '2D 1H-15N HSQC NH2 only' . . . 34777 1 7 'H56C56(C4N3)H optimized for H56' . . . 34777 1 8 'H56C56(C4N3)H optimized for C56' . . . 34777 1 9 'H(C)N aromatic' . . . 34777 1 10 'H(C)N aliphatic' . . . 34777 1 11 H(C)P-CCH-TOCSY . . . 34777 1 12 H(N)CO . . . 34777 1 13 '3D HCCH-COSY' . . . 34777 1 14 '3D HCCH-TOCSY' . . . 34777 1 15 HCC-TOCSY-CCH-E.COSY . . . 34777 1 16 '3D 1H-13C NOESY aromatic' . . . 34777 1 17 '3D 1H-13C NOESY aliphatic' . . . 34777 1 18 '3D 1H-13C NOESY aromatic' . . . 34777 1 19 '3D 1H-13C NOESY aliphatic' . . . 34777 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 12.921 0.020 . 1 . . . . A 1 G H1 . 34777 1 2 . 1 . 1 2 2 G H1 H 1 13.391 0.020 . 1 . . . . A 2 G H1 . 34777 1 3 . 1 . 1 3 3 C H41 H 1 6.844 0.020 . 1 . . . . A 3 C H41 . 34777 1 4 . 1 . 1 4 4 G H1 H 1 13.001 0.020 . 1 . . . . A 4 G H1 . 34777 1 5 . 1 . 1 5 5 U H1' H 1 5.555 0.020 . 1 . . . . A 5 U H1' . 34777 1 6 . 1 . 1 5 5 U H2' H 1 4.547 0.020 . 1 . . . . A 5 U H2' . 34777 1 7 . 1 . 1 5 5 U H3 H 1 14.547 0.020 . 1 . . . . A 5 U H3 . 34777 1 8 . 1 . 1 5 5 U H3' H 1 4.272 0.020 . 1 . . . . A 5 U H3' . 34777 1 9 . 1 . 1 5 5 U H4' H 1 4.479 0.020 . 1 . . . . A 5 U H4' . 34777 1 10 . 1 . 1 5 5 U H5 H 1 5.182 0.020 . 2 . . . . A 5 U H5 . 34777 1 11 . 1 . 1 5 5 U H5' H 1 4.492 0.020 . 2 . . . . A 5 U H5' . 34777 1 12 . 1 . 1 5 5 U H5'' H 1 4.062 0.020 . 2 . . . . A 5 U H5'' . 34777 1 13 . 1 . 1 5 5 U H6 H 1 7.508 0.020 . 1 . . . . A 5 U H6 . 34777 1 14 . 1 . 1 5 5 U C1' C 13 93.430 0.3 . 1 . . . . A 5 U C1' . 34777 1 15 . 1 . 1 5 5 U C2 C 13 152.738 0.3 . 1 . . . . A 5 U C2 . 34777 1 16 . 1 . 1 5 5 U C2' C 13 75.274 0.3 . 1 . . . . A 5 U C2' . 34777 1 17 . 1 . 1 5 5 U C3' C 13 72.021 0.3 . 1 . . . . A 5 U C3' . 34777 1 18 . 1 . 1 5 5 U C4 C 13 168.905 0.3 . 1 . . . . A 5 U C4 . 34777 1 19 . 1 . 1 5 5 U C4' C 13 81.876 0.3 . 1 . . . . A 5 U C4' . 34777 1 20 . 1 . 1 5 5 U C5 C 13 102.972 0.3 . 1 . . . . A 5 U C5 . 34777 1 21 . 1 . 1 5 5 U C5' C 13 64.417 0.3 . 1 . . . . A 5 U C5' . 34777 1 22 . 1 . 1 5 5 U C6 C 13 140.780 0.3 . 1 . . . . A 5 U C6 . 34777 1 23 . 1 . 1 5 5 U N1 N 15 146.214 0.3 . 1 . . . . A 5 U N1 . 34777 1 24 . 1 . 1 5 5 U N3 N 15 162.995 0.3 . 1 . . . . A 5 U N3 . 34777 1 25 . 1 . 1 5 5 U P P 31 -1.232 0.3 . 1 . . . . A 5 U P . 34777 1 26 . 1 . 1 5 5 U HO2' H 1 7.151 0.020 . 1 . . . . A 5 U HO2' . 34777 1 27 . 1 . 1 6 6 U H1' H 1 5.290 0.020 . 1 . . . . A 6 U H1' . 34777 1 28 . 1 . 1 6 6 U H2' H 1 4.173 0.020 . 1 . . . . A 6 U H2' . 34777 1 29 . 1 . 1 6 6 U H3 H 1 11.213 0.020 . 1 . . . . A 6 U H3 . 34777 1 30 . 1 . 1 6 6 U H3' H 1 4.455 0.020 . 1 . . . . A 6 U H3' . 34777 1 31 . 1 . 1 6 6 U H4' H 1 4.445 0.020 . 1 . . . . A 6 U H4' . 34777 1 32 . 1 . 1 6 6 U H5 H 1 5.710 0.020 . 2 . . . . A 6 U H5 . 34777 1 33 . 1 . 1 6 6 U H5' H 1 4.494 0.020 . 2 . . . . A 6 U H5' . 34777 1 34 . 1 . 1 6 6 U H5'' H 1 4.067 0.020 . 2 . . . . A 6 U H5'' . 34777 1 35 . 1 . 1 6 6 U H6 H 1 7.786 0.020 . 1 . . . . A 6 U H6 . 34777 1 36 . 1 . 1 6 6 U C1' C 13 94.114 0.3 . 1 . . . . A 6 U C1' . 34777 1 37 . 1 . 1 6 6 U C2 C 13 154.042 0.3 . 1 . . . . A 6 U C2 . 34777 1 38 . 1 . 1 6 6 U C2' C 13 75.263 0.3 . 1 . . . . A 6 U C2' . 34777 1 39 . 1 . 1 6 6 U C3' C 13 71.707 0.3 . 1 . . . . A 6 U C3' . 34777 1 40 . 1 . 1 6 6 U C4 C 13 166.997 0.3 . 1 . . . . A 6 U C4 . 34777 1 41 . 1 . 1 6 6 U C4' C 13 82.369 0.3 . 1 . . . . A 6 U C4' . 34777 1 42 . 1 . 1 6 6 U C5 C 13 104.561 0.3 . 1 . . . . A 6 U C5 . 34777 1 43 . 1 . 1 6 6 U C5' C 13 64.235 0.3 . 1 . . . . A 6 U C5' . 34777 1 44 . 1 . 1 6 6 U C6 C 13 140.941 0.3 . 1 . . . . A 6 U C6 . 34777 1 45 . 1 . 1 6 6 U N1 N 15 146.031 0.3 . 1 . . . . A 6 U N1 . 34777 1 46 . 1 . 1 6 6 U N3 N 15 157.626 0.3 . 1 . . . . A 6 U N3 . 34777 1 47 . 1 . 1 6 6 U P P 31 -1.156 0.3 . 1 . . . . A 6 U P . 34777 1 48 . 1 . 1 6 6 U HO2' H 1 6.887 0.020 . 1 . . . . A 6 U HO2' . 34777 1 49 . 1 . 1 7 7 U H1' H 1 5.343 0.020 . 1 . . . . A 7 U H1' . 34777 1 50 . 1 . 1 7 7 U H2' H 1 4.174 0.020 . 1 . . . . A 7 U H2' . 34777 1 51 . 1 . 1 7 7 U H3 H 1 11.478 0.020 . 1 . . . . A 7 U H3 . 34777 1 52 . 1 . 1 7 7 U H3' H 1 4.478 0.020 . 1 . . . . A 7 U H3' . 34777 1 53 . 1 . 1 7 7 U H4' H 1 4.399 0.020 . 1 . . . . A 7 U H4' . 34777 1 54 . 1 . 1 7 7 U H5 H 1 5.705 0.020 . 2 . . . . A 7 U H5 . 34777 1 55 . 1 . 1 7 7 U H5' H 1 4.501 0.020 . 2 . . . . A 7 U H5' . 34777 1 56 . 1 . 1 7 7 U H5'' H 1 4.065 0.020 . 2 . . . . A 7 U H5'' . 34777 1 57 . 1 . 1 7 7 U H6 H 1 7.963 0.020 . 1 . . . . A 7 U H6 . 34777 1 58 . 1 . 1 7 7 U C1' C 13 93.546 0.3 . 1 . . . . A 7 U C1' . 34777 1 59 . 1 . 1 7 7 U C2 C 13 153.340 0.3 . 1 . . . . A 7 U C2 . 34777 1 60 . 1 . 1 7 7 U C2' C 13 75.289 0.3 . 1 . . . . A 7 U C2' . 34777 1 61 . 1 . 1 7 7 U C3' C 13 71.902 0.3 . 1 . . . . A 7 U C3' . 34777 1 62 . 1 . 1 7 7 U C4 C 13 168.093 0.3 . 1 . . . . A 7 U C4 . 34777 1 63 . 1 . 1 7 7 U C4' C 13 82.023 0.3 . 1 . . . . A 7 U C4' . 34777 1 64 . 1 . 1 7 7 U C5 C 13 103.282 0.3 . 1 . . . . A 7 U C5 . 34777 1 65 . 1 . 1 7 7 U C5' C 13 64.260 0.3 . 1 . . . . A 7 U C5' . 34777 1 66 . 1 . 1 7 7 U C6 C 13 142.905 0.3 . 1 . . . . A 7 U C6 . 34777 1 67 . 1 . 1 7 7 U N1 N 15 147.765 0.3 . 1 . . . . A 7 U N1 . 34777 1 68 . 1 . 1 7 7 U N3 N 15 157.494 0.3 . 1 . . . . A 7 U N3 . 34777 1 69 . 1 . 1 7 7 U P P 31 -1.549 0.3 . 1 . . . . A 7 U P . 34777 1 70 . 1 . 1 7 7 U HO2' H 1 7.214 0.020 . 1 . . . . A 7 U HO2' . 34777 1 71 . 1 . 1 8 8 U H1' H 1 5.601 0.020 . 1 . . . . A 8 U H1' . 34777 1 72 . 1 . 1 8 8 U H2' H 1 4.366 0.020 . 1 . . . . A 8 U H2' . 34777 1 73 . 1 . 1 8 8 U H3 H 1 10.722 0.020 . 1 . . . . A 8 U H3 . 34777 1 74 . 1 . 1 8 8 U H3' H 1 4.472 0.020 . 1 . . . . A 8 U H3' . 34777 1 75 . 1 . 1 8 8 U H4' H 1 4.380 0.020 . 1 . . . . A 8 U H4' . 34777 1 76 . 1 . 1 8 8 U H5 H 1 5.651 0.020 . 2 . . . . A 8 U H5 . 34777 1 77 . 1 . 1 8 8 U H5' H 1 4.509 0.020 . 2 . . . . A 8 U H5' . 34777 1 78 . 1 . 1 8 8 U H5'' H 1 4.082 0.020 . 2 . . . . A 8 U H5'' . 34777 1 79 . 1 . 1 8 8 U H6 H 1 7.836 0.020 . 1 . . . . A 8 U H6 . 34777 1 80 . 1 . 1 8 8 U C1' C 13 94.154 0.3 . 1 . . . . A 8 U C1' . 34777 1 81 . 1 . 1 8 8 U C2 C 13 152.496 0.3 . 1 . . . . A 8 U C2 . 34777 1 82 . 1 . 1 8 8 U C2' C 13 74.739 0.3 . 1 . . . . A 8 U C2' . 34777 1 83 . 1 . 1 8 8 U C3' C 13 71.915 0.3 . 1 . . . . A 8 U C3' . 34777 1 84 . 1 . 1 8 8 U C4 C 13 169.116 0.3 . 1 . . . . A 8 U C4 . 34777 1 85 . 1 . 1 8 8 U C4' C 13 82.105 0.3 . 1 . . . . A 8 U C4' . 34777 1 86 . 1 . 1 8 8 U C5 C 13 102.867 0.3 . 1 . . . . A 8 U C5 . 34777 1 87 . 1 . 1 8 8 U C5' C 13 64.155 0.3 . 1 . . . . A 8 U C5' . 34777 1 88 . 1 . 1 8 8 U C6 C 13 143.106 0.3 . 1 . . . . A 8 U C6 . 34777 1 89 . 1 . 1 8 8 U N1 N 15 148.810 0.3 . 1 . . . . A 8 U N1 . 34777 1 90 . 1 . 1 8 8 U N3 N 15 157.120 0.3 . 1 . . . . A 8 U N3 . 34777 1 91 . 1 . 1 8 8 U P P 31 -1.193 0.3 . 1 . . . . A 8 U P . 34777 1 92 . 1 . 1 8 8 U HO2' H 1 6.830 0.020 . 1 . . . . A 8 U HO2' . 34777 1 93 . 1 . 1 9 9 C H5 H 1 5.926 0.020 . 1 . . . . A 9 C H5 . 34777 1 94 . 1 . 1 9 9 C H6 H 1 8.060 0.020 . 1 . . . . A 9 C H6 . 34777 1 95 . 1 . 1 9 9 C H41 H 1 7.365 0.020 . 1 . . . . A 9 C H41 . 34777 1 96 . 1 . 1 9 9 C H42 H 1 8.446 0.020 . 1 . . . . A 9 C H42 . 34777 1 97 . 1 . 1 10 10 G H1 H 1 12.769 0.020 . 1 . . . . A 10 G H1 . 34777 1 98 . 1 . 1 11 11 C H41 H 1 7.009 0.020 . 1 . . . . A 11 C H41 . 34777 1 99 . 1 . 1 11 11 C H42 H 1 8.616 0.020 . 1 . . . . A 11 C H42 . 34777 1 100 . 1 . 1 12 12 U H1' H 1 5.662 0.020 . 1 . . . . A 12 U H1' . 34777 1 101 . 1 . 1 12 12 U H2' H 1 3.794 0.020 . 1 . . . . A 12 U H2' . 34777 1 102 . 1 . 1 12 12 U H3 H 1 11.783 0.020 . 1 . . . . A 12 U H3 . 34777 1 103 . 1 . 1 12 12 U H3' H 1 4.551 0.020 . 1 . . . . A 12 U H3' . 34777 1 104 . 1 . 1 12 12 U H4' H 1 4.379 0.020 . 1 . . . . A 12 U H4' . 34777 1 105 . 1 . 1 12 12 U H5 H 1 5.766 0.020 . 2 . . . . A 12 U H5 . 34777 1 106 . 1 . 1 12 12 U H5' H 1 4.490 0.020 . 2 . . . . A 12 U H5' . 34777 1 107 . 1 . 1 12 12 U H5'' H 1 4.086 0.020 . 2 . . . . A 12 U H5'' . 34777 1 108 . 1 . 1 12 12 U H6 H 1 7.784 0.020 . 1 . . . . A 12 U H6 . 34777 1 109 . 1 . 1 12 12 U C1' C 13 94.381 0.3 . 1 . . . . A 12 U C1' . 34777 1 110 . 1 . 1 12 12 U C2 C 13 153.021 0.3 . 1 . . . . A 12 U C2 . 34777 1 111 . 1 . 1 12 12 U C2' C 13 75.819 0.3 . 1 . . . . A 12 U C2' . 34777 1 112 . 1 . 1 12 12 U C3' C 13 72.933 0.3 . 1 . . . . A 12 U C3' . 34777 1 113 . 1 . 1 12 12 U C4 C 13 167.947 0.3 . 1 . . . . A 12 U C4 . 34777 1 114 . 1 . 1 12 12 U C4' C 13 82.029 0.3 . 1 . . . . A 12 U C4' . 34777 1 115 . 1 . 1 12 12 U C5 C 13 104.774 0.3 . 1 . . . . A 12 U C5 . 34777 1 116 . 1 . 1 12 12 U C5' C 13 63.831 0.3 . 1 . . . . A 12 U C5' . 34777 1 117 . 1 . 1 12 12 U C6 C 13 140.429 0.3 . 1 . . . . A 12 U C6 . 34777 1 118 . 1 . 1 12 12 U N1 N 15 146.867 0.3 . 1 . . . . A 12 U N1 . 34777 1 119 . 1 . 1 12 12 U N3 N 15 159.928 0.3 . 1 . . . . A 12 U N3 . 34777 1 120 . 1 . 1 12 12 U P P 31 -1.266 0.3 . 1 . . . . A 12 U P . 34777 1 121 . 1 . 1 12 12 U HO2' H 1 6.670 0.020 . 1 . . . . A 12 U HO2' . 34777 1 122 . 1 . 1 13 13 U H1' H 1 6.109 0.020 . 1 . . . . A 13 U H1' . 34777 1 123 . 1 . 1 13 13 U H2' H 1 4.677 0.020 . 1 . . . . A 13 U H2' . 34777 1 124 . 1 . 1 13 13 U H3' H 1 4.014 0.020 . 1 . . . . A 13 U H3' . 34777 1 125 . 1 . 1 13 13 U H4' H 1 4.488 0.020 . 1 . . . . A 13 U H4' . 34777 1 126 . 1 . 1 13 13 U H5 H 1 5.865 0.020 . 2 . . . . A 13 U H5 . 34777 1 127 . 1 . 1 13 13 U H5' H 1 4.254 0.020 . 2 . . . . A 13 U H5' . 34777 1 128 . 1 . 1 13 13 U H5'' H 1 4.045 0.020 . 2 . . . . A 13 U H5'' . 34777 1 129 . 1 . 1 13 13 U H6 H 1 8.024 0.020 . 1 . . . . A 13 U H6 . 34777 1 130 . 1 . 1 13 13 U C1' C 13 88.914 0.3 . 1 . . . . A 13 U C1' . 34777 1 131 . 1 . 1 13 13 U C2 C 13 154.934 0.3 . 1 . . . . A 13 U C2 . 34777 1 132 . 1 . 1 13 13 U C2' C 13 74.487 0.3 . 1 . . . . A 13 U C2' . 34777 1 133 . 1 . 1 13 13 U C3' C 13 77.580 0.3 . 1 . . . . A 13 U C3' . 34777 1 134 . 1 . 1 13 13 U C4 C 13 168.830 0.3 . 1 . . . . A 13 U C4 . 34777 1 135 . 1 . 1 13 13 U C4' C 13 86.762 0.3 . 1 . . . . A 13 U C4' . 34777 1 136 . 1 . 1 13 13 U C5 C 13 105.279 0.3 . 1 . . . . A 13 U C5 . 34777 1 137 . 1 . 1 13 13 U C5' C 13 67.662 0.3 . 1 . . . . A 13 U C5' . 34777 1 138 . 1 . 1 13 13 U C6 C 13 144.464 0.3 . 1 . . . . A 13 U C6 . 34777 1 139 . 1 . 1 13 13 U N1 N 15 143.752 0.3 . 1 . . . . A 13 U N1 . 34777 1 140 . 1 . 1 13 13 U N3 N 15 158.195 0.3 . 1 . . . . A 13 U N3 . 34777 1 141 . 1 . 1 13 13 U P P 31 -0.528 0.3 . 1 . . . . A 13 U P . 34777 1 142 . 1 . 1 13 13 U HO2' H 1 6.673 0.020 . 1 . . . . A 13 U HO2' . 34777 1 143 . 1 . 1 15 15 G H1 H 1 9.909 0.020 . 1 . . . . A 15 G H1 . 34777 1 144 . 1 . 1 16 16 G H1 H 1 13.444 0.020 . 1 . . . . A 16 G H1 . 34777 1 145 . 1 . 1 17 17 C H41 H 1 6.801 0.020 . 1 . . . . A 17 C H41 . 34777 1 146 . 1 . 1 17 17 C H42 H 1 8.600 0.020 . 1 . . . . A 17 C H42 . 34777 1 147 . 1 . 1 18 18 G H1 H 1 13.130 0.020 . 1 . . . . A 18 G H1 . 34777 1 148 . 1 . 1 18 18 G H2' H 1 4.664 0.020 . 1 . . . . A 18 G H2' . 34777 1 149 . 1 . 1 18 18 G H8 H 1 7.707 0.020 . 1 . . . . A 18 G H8 . 34777 1 150 . 1 . 1 18 18 G H21 H 1 5.966 0.020 . 1 . . . . A 18 G H21 . 34777 1 151 . 1 . 1 18 18 G H22 H 1 8.596 0.020 . 1 . . . . A 18 G H22 . 34777 1 152 . 1 . 1 19 19 U H1' H 1 5.468 0.020 . 1 . . . . A 19 U H1' . 34777 1 153 . 1 . 1 19 19 U H2' H 1 4.358 0.020 . 1 . . . . A 19 U H2' . 34777 1 154 . 1 . 1 19 19 U H3 H 1 11.406 0.020 . 1 . . . . A 19 U H3 . 34777 1 155 . 1 . 1 19 19 U H3' H 1 4.407 0.020 . 1 . . . . A 19 U H3' . 34777 1 156 . 1 . 1 19 19 U H4' H 1 4.415 0.020 . 1 . . . . A 19 U H4' . 34777 1 157 . 1 . 1 19 19 U H5 H 1 5.314 0.020 . 2 . . . . A 19 U H5 . 34777 1 158 . 1 . 1 19 19 U H5' H 1 4.503 0.020 . 2 . . . . A 19 U H5' . 34777 1 159 . 1 . 1 19 19 U H5'' H 1 4.078 0.020 . 2 . . . . A 19 U H5'' . 34777 1 160 . 1 . 1 19 19 U H6 H 1 7.559 0.020 . 1 . . . . A 19 U H6 . 34777 1 161 . 1 . 1 19 19 U C1' C 13 93.627 0.3 . 1 . . . . A 19 U C1' . 34777 1 162 . 1 . 1 19 19 U C2 C 13 154.145 0.3 . 1 . . . . A 19 U C2 . 34777 1 163 . 1 . 1 19 19 U C2' C 13 74.993 0.3 . 1 . . . . A 19 U C2' . 34777 1 164 . 1 . 1 19 19 U C3' C 13 71.575 0.3 . 1 . . . . A 19 U C3' . 34777 1 165 . 1 . 1 19 19 U C4 C 13 166.441 0.3 . 1 . . . . A 19 U C4 . 34777 1 166 . 1 . 1 19 19 U C4' C 13 82.063 0.3 . 1 . . . . A 19 U C4' . 34777 1 167 . 1 . 1 19 19 U C5 C 13 103.547 0.3 . 1 . . . . A 19 U C5 . 34777 1 168 . 1 . 1 19 19 U C5' C 13 64.171 0.3 . 1 . . . . A 19 U C5' . 34777 1 169 . 1 . 1 19 19 U C6 C 13 140.151 0.3 . 1 . . . . A 19 U C6 . 34777 1 170 . 1 . 1 19 19 U N1 N 15 145.775 0.3 . 1 . . . . A 19 U N1 . 34777 1 171 . 1 . 1 19 19 U N3 N 15 158.410 0.3 . 1 . . . . A 19 U N3 . 34777 1 172 . 1 . 1 19 19 U P P 31 -1.597 0.3 . 1 . . . . A 19 U P . 34777 1 173 . 1 . 1 19 19 U HO2' H 1 6.859 0.020 . 1 . . . . A 19 U HO2' . 34777 1 174 . 1 . 1 20 20 U H1' H 1 5.422 0.020 . 1 . . . . A 20 U H1' . 34777 1 175 . 1 . 1 20 20 U H2' H 1 4.192 0.020 . 1 . . . . A 20 U H2' . 34777 1 176 . 1 . 1 20 20 U H3 H 1 11.354 0.020 . 1 . . . . A 20 U H3 . 34777 1 177 . 1 . 1 20 20 U H3' H 1 4.480 0.020 . 1 . . . . A 20 U H3' . 34777 1 178 . 1 . 1 20 20 U H4' H 1 4.406 0.020 . 1 . . . . A 20 U H4' . 34777 1 179 . 1 . 1 20 20 U H5 H 1 5.763 0.020 . 2 . . . . A 20 U H5 . 34777 1 180 . 1 . 1 20 20 U H5' H 1 4.499 0.020 . 2 . . . . A 20 U H5' . 34777 1 181 . 1 . 1 20 20 U H5'' H 1 4.056 0.020 . 2 . . . . A 20 U H5'' . 34777 1 182 . 1 . 1 20 20 U H6 H 1 7.962 0.020 . 1 . . . . A 20 U H6 . 34777 1 183 . 1 . 1 20 20 U C1' C 13 93.437 0.3 . 1 . . . . A 20 U C1' . 34777 1 184 . 1 . 1 20 20 U C2 C 13 153.974 0.3 . 1 . . . . A 20 U C2 . 34777 1 185 . 1 . 1 20 20 U C2' C 13 75.448 0.3 . 1 . . . . A 20 U C2' . 34777 1 186 . 1 . 1 20 20 U C3' C 13 71.978 0.3 . 1 . . . . A 20 U C3' . 34777 1 187 . 1 . 1 20 20 U C4 C 13 167.384 0.3 . 1 . . . . A 20 U C4 . 34777 1 188 . 1 . 1 20 20 U C4' C 13 82.048 0.3 . 1 . . . . A 20 U C4' . 34777 1 189 . 1 . 1 20 20 U C5 C 13 104.190 0.3 . 1 . . . . A 20 U C5 . 34777 1 190 . 1 . 1 20 20 U C5' C 13 64.118 0.3 . 1 . . . . A 20 U C5' . 34777 1 191 . 1 . 1 20 20 U C6 C 13 142.157 0.3 . 1 . . . . A 20 U C6 . 34777 1 192 . 1 . 1 20 20 U N1 N 15 147.015 0.3 . 1 . . . . A 20 U N1 . 34777 1 193 . 1 . 1 20 20 U N3 N 15 157.482 0.3 . 1 . . . . A 20 U N3 . 34777 1 194 . 1 . 1 20 20 U P P 31 -1.297 0.3 . 1 . . . . A 20 U P . 34777 1 195 . 1 . 1 20 20 U HO2' H 1 7.138 0.020 . 1 . . . . A 20 U HO2' . 34777 1 196 . 1 . 1 21 21 U H1' H 1 5.516 0.020 . 1 . . . . A 21 U H1' . 34777 1 197 . 1 . 1 21 21 U H2' H 1 4.501 0.020 . 1 . . . . A 21 U H2' . 34777 1 198 . 1 . 1 21 21 U H3 H 1 10.129 0.020 . 1 . . . . A 21 U H3 . 34777 1 199 . 1 . 1 21 21 U H3' H 1 4.489 0.020 . 1 . . . . A 21 U H3' . 34777 1 200 . 1 . 1 21 21 U H4' H 1 4.414 0.020 . 1 . . . . A 21 U H4' . 34777 1 201 . 1 . 1 21 21 U H5 H 1 5.677 0.020 . 2 . . . . A 21 U H5 . 34777 1 202 . 1 . 1 21 21 U H5' H 1 4.491 0.020 . 2 . . . . A 21 U H5' . 34777 1 203 . 1 . 1 21 21 U H5'' H 1 4.115 0.020 . 2 . . . . A 21 U H5'' . 34777 1 204 . 1 . 1 21 21 U H6 H 1 7.837 0.020 . 1 . . . . A 21 U H6 . 34777 1 205 . 1 . 1 21 21 U C1' C 13 94.025 0.3 . 1 . . . . A 21 U C1' . 34777 1 206 . 1 . 1 21 21 U C2 C 13 152.490 0.3 . 1 . . . . A 21 U C2 . 34777 1 207 . 1 . 1 21 21 U C2' C 13 74.843 0.3 . 1 . . . . A 21 U C2' . 34777 1 208 . 1 . 1 21 21 U C3' C 13 72.218 0.3 . 1 . . . . A 21 U C3' . 34777 1 209 . 1 . 1 21 21 U C4 C 13 168.802 0.3 . 1 . . . . A 21 U C4 . 34777 1 210 . 1 . 1 21 21 U C4' C 13 82.059 0.3 . 1 . . . . A 21 U C4' . 34777 1 211 . 1 . 1 21 21 U C5 C 13 103.385 0.3 . 1 . . . . A 21 U C5 . 34777 1 212 . 1 . 1 21 21 U C5' C 13 65.065 0.3 . 1 . . . . A 21 U C5' . 34777 1 213 . 1 . 1 21 21 U C6 C 13 142.823 0.3 . 1 . . . . A 21 U C6 . 34777 1 214 . 1 . 1 21 21 U N1 N 15 147.913 0.3 . 1 . . . . A 21 U N1 . 34777 1 215 . 1 . 1 21 21 U N3 N 15 155.771 0.3 . 1 . . . . A 21 U N3 . 34777 1 216 . 1 . 1 21 21 U P P 31 -1.065 0.3 . 1 . . . . A 21 U P . 34777 1 217 . 1 . 1 21 21 U HO2' H 1 6.906 0.020 . 1 . . . . A 21 U HO2' . 34777 1 218 . 1 . 1 22 22 A H1' H 1 6.039 0.020 . 1 . . . . A 22 A H1' . 34777 1 219 . 1 . 1 22 22 A H2 H 1 8.016 0.020 . 1 . . . . A 22 A H2 . 34777 1 220 . 1 . 1 22 22 A H2' H 1 4.656 0.020 . 1 . . . . A 22 A H2' . 34777 1 221 . 1 . 1 22 22 A H3' H 1 4.705 0.020 . 1 . . . . A 22 A H3' . 34777 1 222 . 1 . 1 22 22 A H4' H 1 4.511 0.020 . 1 . . . . A 22 A H4' . 34777 1 223 . 1 . 1 22 22 A H5' H 1 4.513 0.020 . 2 . . . . A 22 A H5' . 34777 1 224 . 1 . 1 22 22 A H5'' H 1 4.157 0.020 . 2 . . . . A 22 A H5'' . 34777 1 225 . 1 . 1 22 22 A H8 H 1 8.241 0.020 . 1 . . . . A 22 A H8 . 34777 1 226 . 1 . 1 22 22 A H61 H 1 6.810 0.020 . 1 . . . . A 22 A H61 . 34777 1 227 . 1 . 1 22 22 A H62 H 1 7.682 0.020 . 1 . . . . A 22 A H62 . 34777 1 228 . 1 . 1 22 22 A C1' C 13 91.696 0.3 . 1 . . . . A 22 A C1' . 34777 1 229 . 1 . 1 22 22 A C2 C 13 153.461 0.3 . 1 . . . . A 22 A C2 . 34777 1 230 . 1 . 1 22 22 A C2' C 13 75.593 0.3 . 1 . . . . A 22 A C2' . 34777 1 231 . 1 . 1 22 22 A C3' C 13 73.303 0.3 . 1 . . . . A 22 A C3' . 34777 1 232 . 1 . 1 22 22 A C4' C 13 82.088 0.3 . 1 . . . . A 22 A C4' . 34777 1 233 . 1 . 1 22 22 A C5' C 13 65.092 0.3 . 1 . . . . A 22 A C5' . 34777 1 234 . 1 . 1 22 22 A C8 C 13 139.854 0.3 . 1 . . . . A 22 A C8 . 34777 1 235 . 1 . 1 22 22 A N1 N 15 222.268 0.3 . 1 . . . . A 22 A N1 . 34777 1 236 . 1 . 1 22 22 A N3 N 15 214.148 0.3 . 1 . . . . A 22 A N3 . 34777 1 237 . 1 . 1 22 22 A N6 N 15 83.122 0.3 . 1 . . . . A 22 A N6 . 34777 1 238 . 1 . 1 22 22 A N7 N 15 230.948 0.3 . 1 . . . . A 22 A N7 . 34777 1 239 . 1 . 1 22 22 A N9 N 15 171.341 0.3 . 1 . . . . A 22 A N9 . 34777 1 240 . 1 . 1 22 22 A P P 31 -0.997 0.3 . 1 . . . . A 22 A P . 34777 1 241 . 1 . 1 23 23 C H1' H 1 5.461 0.020 . 1 . . . . A 23 C H1' . 34777 1 242 . 1 . 1 23 23 C H6 H 1 7.308 0.020 . 1 . . . . A 23 C H6 . 34777 1 243 . 1 . 1 23 23 C H41 H 1 6.907 0.020 . 1 . . . . A 23 C H41 . 34777 1 244 . 1 . 1 23 23 C H42 H 1 8.528 0.020 . 1 . . . . A 23 C H42 . 34777 1 245 . 1 . 1 24 24 G H1 H 1 12.995 0.020 . 1 . . . . A 24 G H1 . 34777 1 246 . 1 . 1 25 25 C H41 H 1 6.955 0.020 . 1 . . . . A 25 C H41 . 34777 1 247 . 1 . 1 25 25 C H42 H 1 8.599 0.020 . 1 . . . . A 25 C H42 . 34777 1 248 . 1 . 1 26 26 C H41 H 1 7.156 0.020 . 1 . . . . A 26 C H41 . 34777 1 249 . 1 . 1 26 26 C H42 H 1 8.593 0.020 . 1 . . . . A 26 C H42 . 34777 1 stop_ save_