data_53233 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53233 _Entry.Title ; 1H, 13C and 15N chemical shift assignment for stem-loop 5a from the 5'UTR of HCoV-229E ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-06-17 _Entry.Accession_date 2025-06-17 _Entry.Last_release_date 2025-06-17 _Entry.Original_release_date 2025-06-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Nina Krause . . . . 53233 2 Anna Wacker . . . 0000-0001-5892-5661 53233 3 Christian Richter . . . 0000-0002-5420-2826 53233 4 Boris Furtig . . . 0000-0001-6443-7656 53233 5 Ramakanth Madhugiri . . . 0000-0002-9306-4155 53233 6 John Ziebuhr . . . 0000-0002-5741-8825 53233 7 Harald Schwalbe . . . 0000-0001-5693-7909 53233 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institute for organic chemistry and chemical biology, Max-von-Laue-Strasse 7, 60438 Frankfurt am Main, Germa' . 53233 2 . 'Center for Biomolecular Magnetic Resonance (BMRZ), Goethe University, Max-von-Laue-Strasse 9, 60438 Frankfurt am Main, Germany' . 53233 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53233 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 84 53233 '15N chemical shifts' 36 53233 '1H chemical shifts' 64 53233 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 . . 2025-11-11 . original BMRB . 53233 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53233 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40739044 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C and 15N chemical shift assignment for stem-loop 5a from the 5'UTR of HCoV-229E ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 19 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 255 _Citation.Page_last 265 _Citation.Year 2025 _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 Nina Krause . M. . . 53233 1 2 Anna Wacker . . . . 53233 1 3 Christian Richter . . . . 53233 1 4 Boris Furtig . . . . 53233 1 5 Ramakanth Madhugiri . . . . 53233 1 6 John Ziebuhr . . . . 53233 1 7 Harald Schwalbe . . . . 53233 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 5'-UTR 53233 1 Coronaviruses 53233 1 HCoV-229E 53233 1 SL5a 53233 1 'Solution NMR spectroscopy' 53233 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53233 _Assembly.ID 1 _Assembly.Name 'alpha 5SL5a WT RNA Hairpin' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 'alpha 5SL5a WT RNA' 1 $entity_1 . . yes native no no . . . 53233 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53233 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGCGUGUUCCGUCACGCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 53233 1 2 . G . 53233 1 3 . C . 53233 1 4 . G . 53233 1 5 . U . 53233 1 6 . G . 53233 1 7 . U . 53233 1 8 . U . 53233 1 9 . C . 53233 1 10 . C . 53233 1 11 . G . 53233 1 12 . U . 53233 1 13 . C . 53233 1 14 . A . 53233 1 15 . C . 53233 1 16 . G . 53233 1 17 . C . 53233 1 18 . C . 53233 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 53233 1 . G 2 2 53233 1 . C 3 3 53233 1 . G 4 4 53233 1 . U 5 5 53233 1 . G 6 6 53233 1 . U 7 7 53233 1 . U 8 8 53233 1 . C 9 9 53233 1 . C 10 10 53233 1 . G 11 11 53233 1 . U 12 12 53233 1 . C 13 13 53233 1 . A 14 14 53233 1 . C 15 15 53233 1 . G 16 16 53233 1 . C 17 17 53233 1 . C 18 18 53233 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53233 _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 . 11137 organism . 'human coronavirus 229E (HCoV-229E)' 'human coronavirus 229E (HCoV-229E)' . . Viruses . Alphacoronavirus chicagoense . . . . . . . . . . . . . 53233 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53233 _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/IVT' . . . . . . . . . . . . . . . Dharmacon 53233 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53233 _Sample.ID 1 _Sample.Name '5SL5a WT unlabelled' _Sample.Type solution _Sample.Sub_type . _Sample.Details Unlabelled _Sample.Aggregate_sample_number 1 _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 'alpha 5SL5a WT RNA Hairpin' 'natural abundance' . . 1 $entity_1 . . 500 . . uM . . . . 53233 1 2 'potassium chloride' 'natural abundance' . . . . . . 50 . . uM . . . . 53233 1 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . uM . . . . 53233 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53233 _Sample.ID 2 _Sample.Name '5SL5a WT uniformly 13C, 15N labelled' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'uniformly 13C, 15N labelled' _Sample.Aggregate_sample_number 1 _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 'alpha 5SL5a WT RNA Hairpin' 'natural abundance' . . 1 $entity_1 . . 300 . . uM . . . . 53233 2 2 'potassium chloride' 'natural abundance' . . . . . . 50 . . uM . . . . 53233 2 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . uM . . . . 53233 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 53233 _Sample.ID 3 _Sample.Name '5SL5a WT 13C, 15N labelled A/C/G' _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C, 15N labelled A/C/G, 15N labelled U' _Sample.Aggregate_sample_number 1 _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 'alpha 5SL5a WT RNA Hairpin' 'natural abundance' . . 1 $entity_1 . . 325 . . uM . . . . 53233 3 2 'potassium chloride' 'natural abundance' . . . . . . 50 . . uM . . . . 53233 3 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . uM . . . . 53233 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 53233 _Sample.ID 4 _Sample.Name '5SL5a WT 13C, 15N labelled U' _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C, 15N labelled U, 15N labelled G' _Sample.Aggregate_sample_number 1 _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 'alpha 5SL5a WT RNA Hairpin' 'natural abundance' . . 1 $entity_1 . . 325 . . uM . . . . 53233 4 2 'potassium chloride' 'natural abundance' . . . . . . 50 . . uM . . . . 53233 4 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . uM . . . . 53233 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 53233 _Sample.ID 5 _Sample.Name '5SL5a WT unlabelled D2O' _Sample.Type solution _Sample.Sub_type . _Sample.Details Unlabelled _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'alpha 5SL5a WT RNA Hairpin' 'natural abundance' . . 1 $entity_1 . . 750 . . uM . . . . 53233 5 2 'potassium chloride' 'natural abundance' . . . . . . 50 . . uM . . . . 53233 5 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . uM . . . . 53233 5 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 53233 _Sample_condition_list.ID 1 _Sample_condition_list.Name '5SL5a WT' _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' 75 . mM 53233 1 pH 6.2 . pH 53233 1 temperature 298 . K 53233 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53233 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version '4.3.0 / 4.4.0' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53233 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53233 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53233 2 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 53233 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AV800ww _NMR_spectrometer.Details '5 mm Cryo TXO 13C[1H,15N]' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 53233 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name AV599neo _NMR_spectrometer.Details '5 mm Cryo TCI 1H, [13C,15N]' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 53233 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name AV600neo _NMR_spectrometer.Details '5 mm Cryo TCI 1H, [13C,15N]' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 53233 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name AV600ww _NMR_spectrometer.Details '1.7 mm Cryo TCI 1H [13C,15N]' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_5 _NMR_spectrometer.Entry_ID 53233 _NMR_spectrometer.ID 5 _NMR_spectrometer.Name AV600 _NMR_spectrometer.Details '5mm RT TXI 1H [13C,15N]' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53233 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 53233 1 2 '3D HCCNH-TOCSY' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53233 1 3 '2D 1H-15N HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 53233 1 4 '2D 1H-1H NOESY' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53233 1 5 '2D 1H-13C HSQC' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . C1' 53233 1 6 '2D 1H-13C HSQC' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . C2/C6/C8 53233 1 7 '2D 1H-1H NOESY' no no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53233 1 8 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 53233 1 9 '2D 1H-1H NOESY' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'aromatic region' 53233 1 10 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53233 1 11 '3D HCNC' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53233 1 12 '3D HCCH-TOCSY' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53233 1 13 '2D 1H-13C HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . C1' 53233 1 14 '2D 1H-13C HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . C2/C6/C8 53233 1 15 '2D 1H-13C HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . C5 53233 1 16 '3D NOESY-HSQC' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53233 1 17 '3D HCN' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53233 1 18 '2D 1H-15N HNN-COSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 53233 1 19 '2D 1H-15N TROSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53233 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 53233 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.25144953 . . . . . 53233 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 53233 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.10136767 . . . . . 53233 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 53233 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ChemicalShifts_298K_alpha5SL5a_WT _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 53233 1 2 '3D HCCNH-TOCSY' . . . 53233 1 3 '2D 1H-15N HSQC' . . . 53233 1 4 '2D 1H-1H NOESY' . . . 53233 1 5 '2D 1H-13C HSQC' . . . 53233 1 6 '2D 1H-13C HSQC' . . . 53233 1 7 '2D 1H-1H NOESY' . . . 53233 1 8 '2D 1H-1H TOCSY' . . . 53233 1 9 '2D 1H-1H NOESY' . . . 53233 1 10 '2D 1H-1H TOCSY' . . . 53233 1 11 '3D HCNC' . . . 53233 1 12 '3D HCCH-TOCSY' . . . 53233 1 13 '2D 1H-13C HSQC' . . . 53233 1 14 '2D 1H-13C HSQC' . . . 53233 1 15 '2D 1H-13C HSQC' . . . 53233 1 16 '3D NOESY-HSQC' . . . 53233 1 17 '3D HCN' . . . 53233 1 18 '2D 1H-15N HNN-COSY' . . . 53233 1 19 '2D 1H-15N TROSY' . . . 53233 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 53233 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 5.839 0.000 . 1 . . . . . 1 G H1' . 53233 1 2 . 1 . 1 1 1 G H8 H 1 8.157 0.003 . 1 . . . . . 1 G H8 . 53233 1 3 . 1 . 1 1 1 G C1' C 13 91.458 0.000 . 1 . . . . . 1 G C1' . 53233 1 4 . 1 . 1 1 1 G C8 C 13 139.082 0.019 . 1 . . . . . 1 G C8 . 53233 1 5 . 1 . 1 1 1 G N7 N 15 232.589 0.000 . 1 . . . . . 1 G N7 . 53233 1 6 . 1 . 1 1 1 G N9 N 15 168.724 0.061 . 1 . . . . . 1 G N9 . 53233 1 7 . 1 . 1 2 2 G H1 H 1 13.340 0.004 . 1 . . . . . 2 G H1 . 53233 1 8 . 1 . 1 2 2 G H1' H 1 5.925 0.007 . 1 . . . . . 2 G H1' . 53233 1 9 . 1 . 1 2 2 G H8 H 1 7.611 0.003 . 1 . . . . . 2 G H8 . 53233 1 10 . 1 . 1 2 2 G C1' C 13 91.800 0.000 . 1 . . . . . 2 G C1' . 53233 1 11 . 1 . 1 2 2 G C8 C 13 136.707 0.045 . 1 . . . . . 2 G C8 . 53233 1 12 . 1 . 1 2 2 G N1 N 15 149.295 0.004 . 1 . . . . . 2 G N1 . 53233 1 13 . 1 . 1 2 2 G N7 N 15 233.849 0.000 . 1 . . . . . 2 G N7 . 53233 1 14 . 1 . 1 2 2 G N9 N 15 169.324 0.053 . 1 . . . . . 2 G N9 . 53233 1 15 . 1 . 1 3 3 C H1' H 1 5.583 0.003 . 1 . . . . . 3 C H1' . 53233 1 16 . 1 . 1 3 3 C H5 H 1 5.307 0.004 . 1 . . . . . 3 C H5 . 53233 1 17 . 1 . 1 3 3 C H6 H 1 7.642 0.017 . 1 . . . . . 3 C H6 . 53233 1 18 . 1 . 1 3 3 C H41 H 1 6.758 0.007 . 1 . . . . . 3 C H41 . 53233 1 19 . 1 . 1 3 3 C H42 H 1 8.452 0.004 . 1 . . . . . 3 C H42 . 53233 1 20 . 1 . 1 3 3 C C1' C 13 93.844 0.044 . 1 . . . . . 3 C C1' . 53233 1 21 . 1 . 1 3 3 C C2' C 13 75.720 0.000 . 1 . . . . . 3 C C2' . 53233 1 22 . 1 . 1 3 3 C C3' C 13 72.268 0.000 . 1 . . . . . 3 C C3' . 53233 1 23 . 1 . 1 3 3 C C4' C 13 81.800 0.000 . 1 . . . . . 3 C C4' . 53233 1 24 . 1 . 1 3 3 C C5 C 13 97.660 0.000 . 1 . . . . . 3 C C5 . 53233 1 25 . 1 . 1 3 3 C C5' C 13 64.783 0.000 . 1 . . . . . 3 C C5' . 53233 1 26 . 1 . 1 3 3 C C6 C 13 140.559 0.047 . 1 . . . . . 3 C C6 . 53233 1 27 . 1 . 1 3 3 C N1 N 15 150.373 0.000 . 1 . . . . . 3 C N1 . 53233 1 28 . 1 . 1 3 3 C N3 N 15 197.126 0.000 . 1 . . . . . 3 C N3 . 53233 1 29 . 1 . 1 4 4 G H1 H 1 12.910 0.005 . 1 . . . . . 4 G H1 . 53233 1 30 . 1 . 1 4 4 G H1' H 1 5.772 0.006 . 1 . . . . . 4 G H1' . 53233 1 31 . 1 . 1 4 4 G H8 H 1 7.557 0.004 . 1 . . . . . 4 G H8 . 53233 1 32 . 1 . 1 4 4 G C1' C 13 93.272 0.035 . 1 . . . . . 4 G C1' . 53233 1 33 . 1 . 1 4 4 G C2' C 13 75.539 0.000 . 1 . . . . . 4 G C2' . 53233 1 34 . 1 . 1 4 4 G C3' C 13 73.066 0.000 . 1 . . . . . 4 G C3' . 53233 1 35 . 1 . 1 4 4 G C4' C 13 82.135 0.000 . 1 . . . . . 4 G C4' . 53233 1 36 . 1 . 1 4 4 G C5' C 13 66.150 0.000 . 1 . . . . . 4 G C5' . 53233 1 37 . 1 . 1 4 4 G C8 C 13 136.252 0.030 . 1 . . . . . 4 G C8 . 53233 1 38 . 1 . 1 4 4 G N1 N 15 148.361 0.000 . 1 . . . . . 4 G N1 . 53233 1 39 . 1 . 1 4 4 G N7 N 15 235.767 0.000 . 1 . . . . . 4 G N7 . 53233 1 40 . 1 . 1 4 4 G N9 N 15 169.046 0.062 . 1 . . . . . 4 G N9 . 53233 1 41 . 1 . 1 5 5 U H1' H 1 5.512 0.004 . 1 . . . . . 5 U H1' . 53233 1 42 . 1 . 1 5 5 U H3 H 1 13.894 0.005 . 1 . . . . . 5 U H3 . 53233 1 43 . 1 . 1 5 5 U H5 H 1 5.130 0.007 . 1 . . . . . 5 U H5 . 53233 1 44 . 1 . 1 5 5 U H6 H 1 7.726 0.008 . 1 . . . . . 5 U H6 . 53233 1 45 . 1 . 1 5 5 U C1' C 13 93.608 0.001 . 1 . . . . . 5 U C1' . 53233 1 46 . 1 . 1 5 5 U C5 C 13 102.910 0.000 . 1 . . . . . 5 U C5 . 53233 1 47 . 1 . 1 5 5 U C6 C 13 141.128 0.028 . 1 . . . . . 5 U C6 . 53233 1 48 . 1 . 1 5 5 U N1 N 15 145.650 0.002 . 1 . . . . . 5 U N1 . 53233 1 49 . 1 . 1 5 5 U N3 N 15 163.075 0.019 . 1 . . . . . 5 U N3 . 53233 1 50 . 1 . 1 6 6 G H1 H 1 12.691 0.006 . 1 . . . . . 6 G H1 . 53233 1 51 . 1 . 1 6 6 G H1' H 1 5.826 0.003 . 1 . . . . . 6 G H1' . 53233 1 52 . 1 . 1 6 6 G H2' H 1 4.614 0.000 . 1 . . . . . 6 G H2' . 53233 1 53 . 1 . 1 6 6 G H8 H 1 7.705 0.004 . 1 . . . . . 6 G H8 . 53233 1 54 . 1 . 1 6 6 G C1' C 13 93.000 0.017 . 1 . . . . . 6 G C1' . 53233 1 55 . 1 . 1 6 6 G C2' C 13 75.823 0.000 . 1 . . . . . 6 G C2' . 53233 1 56 . 1 . 1 6 6 G C3' C 13 72.886 0.000 . 1 . . . . . 6 G C3' . 53233 1 57 . 1 . 1 6 6 G C4' C 13 82.341 0.000 . 1 . . . . . 6 G C4' . 53233 1 58 . 1 . 1 6 6 G C5' C 13 65.415 0.000 . 1 . . . . . 6 G C5' . 53233 1 59 . 1 . 1 6 6 G C8 C 13 136.660 0.039 . 1 . . . . . 6 G C8 . 53233 1 60 . 1 . 1 6 6 G N1 N 15 148.712 0.012 . 1 . . . . . 6 G N1 . 53233 1 61 . 1 . 1 6 6 G N7 N 15 236.724 0.000 . 1 . . . . . 6 G N7 . 53233 1 62 . 1 . 1 6 6 G N9 N 15 169.791 0.058 . 1 . . . . . 6 G N9 . 53233 1 63 . 1 . 1 7 7 U H1' H 1 5.783 0.005 . 1 . . . . . 7 U H1' . 53233 1 64 . 1 . 1 7 7 U H5 H 1 5.205 0.006 . 1 . . . . . 7 U H5 . 53233 1 65 . 1 . 1 7 7 U H6 H 1 7.571 0.005 . 1 . . . . . 7 U H6 . 53233 1 66 . 1 . 1 7 7 U C1' C 13 90.264 0.001 . 1 . . . . . 7 U C1' . 53233 1 67 . 1 . 1 7 7 U C5 C 13 104.762 0.000 . 1 . . . . . 7 U C5 . 53233 1 68 . 1 . 1 7 7 U C6 C 13 142.416 0.022 . 1 . . . . . 7 U C6 . 53233 1 69 . 1 . 1 7 7 U N1 N 15 143.260 0.000 . 1 . . . . . 7 U N1 . 53233 1 70 . 1 . 1 8 8 U H1' H 1 5.838 0.002 . 1 . . . . . 8 U H1' . 53233 1 71 . 1 . 1 8 8 U H5 H 1 5.832 0.005 . 1 . . . . . 8 U H5 . 53233 1 72 . 1 . 1 8 8 U H6 H 1 7.862 0.006 . 1 . . . . . 8 U H6 . 53233 1 73 . 1 . 1 8 8 U C1' C 13 91.520 0.067 . 1 . . . . . 8 U C1' . 53233 1 74 . 1 . 1 8 8 U C5 C 13 105.148 0.000 . 1 . . . . . 8 U C5 . 53233 1 75 . 1 . 1 8 8 U C6 C 13 143.558 0.030 . 1 . . . . . 8 U C6 . 53233 1 76 . 1 . 1 8 8 U N1 N 15 144.366 0.001 . 1 . . . . . 8 U N1 . 53233 1 77 . 1 . 1 9 9 C H1' H 1 6.049 0.001 . 1 . . . . . 9 C H1' . 53233 1 78 . 1 . 1 9 9 C H5 H 1 6.244 0.006 . 1 . . . . . 9 C H5 . 53233 1 79 . 1 . 1 9 9 C H6 H 1 7.847 0.009 . 1 . . . . . 9 C H6 . 53233 1 80 . 1 . 1 9 9 C C1' C 13 89.952 0.019 . 1 . . . . . 9 C C1' . 53233 1 81 . 1 . 1 9 9 C C5 C 13 99.772 0.000 . 1 . . . . . 9 C C5 . 53233 1 82 . 1 . 1 9 9 C C6 C 13 144.003 0.005 . 1 . . . . . 9 C C6 . 53233 1 83 . 1 . 1 9 9 C N1 N 15 149.358 0.002 . 1 . . . . . 9 C N1 . 53233 1 84 . 1 . 1 10 10 C H1' H 1 5.832 0.000 . 1 . . . . . 10 C H1' . 53233 1 85 . 1 . 1 10 10 C H5 H 1 5.874 0.008 . 1 . . . . . 10 C H5 . 53233 1 86 . 1 . 1 10 10 C H6 H 1 7.522 0.008 . 1 . . . . . 10 C H6 . 53233 1 87 . 1 . 1 10 10 C C1' C 13 89.689 0.000 . 1 . . . . . 10 C C1' . 53233 1 88 . 1 . 1 10 10 C C5 C 13 98.454 0.000 . 1 . . . . . 10 C C5 . 53233 1 89 . 1 . 1 10 10 C C6 C 13 142.869 0.005 . 1 . . . . . 10 C C6 . 53233 1 90 . 1 . 1 10 10 C N1 N 15 150.542 0.005 . 1 . . . . . 10 C N1 . 53233 1 91 . 1 . 1 11 11 G H1' H 1 5.928 0.006 . 1 . . . . . 11 G H1' . 53233 1 92 . 1 . 1 11 11 G H8 H 1 7.866 0.003 . 1 . . . . . 11 G H8 . 53233 1 93 . 1 . 1 11 11 G C1' C 13 93.023 0.014 . 1 . . . . . 11 G C1' . 53233 1 94 . 1 . 1 11 11 G C2' C 13 75.462 0.000 . 1 . . . . . 11 G C2' . 53233 1 95 . 1 . 1 11 11 G C3' C 13 73.066 0.000 . 1 . . . . . 11 G C3' . 53233 1 96 . 1 . 1 11 11 G C4' C 13 82.547 0.000 . 1 . . . . . 11 G C4' . 53233 1 97 . 1 . 1 11 11 G C5' C 13 66.548 0.000 . 1 . . . . . 11 G C5' . 53233 1 98 . 1 . 1 11 11 G C8 C 13 142.082 0.000 . 1 . . . . . 11 G C8 . 53233 1 99 . 1 . 1 11 11 G N7 N 15 234.418 0.000 . 1 . . . . . 11 G N7 . 53233 1 100 . 1 . 1 11 11 G N9 N 15 168.041 0.031 . 1 . . . . . 11 G N9 . 53233 1 101 . 1 . 1 12 12 U H1' H 1 5.864 0.048 . 1 . . . . . 12 U H1' . 53233 1 102 . 1 . 1 12 12 U H5 H 1 5.976 0.005 . 1 . . . . . 12 U H5 . 53233 1 103 . 1 . 1 12 12 U H6 H 1 7.937 0.006 . 1 . . . . . 12 U H6 . 53233 1 104 . 1 . 1 12 12 U C1' C 13 91.796 0.007 . 1 . . . . . 12 U C1' . 53233 1 105 . 1 . 1 12 12 U C5 C 13 105.313 0.000 . 1 . . . . . 12 U C5 . 53233 1 106 . 1 . 1 12 12 U C6 C 13 144.048 0.039 . 1 . . . . . 12 U C6 . 53233 1 107 . 1 . 1 12 12 U N1 N 15 144.790 0.000 . 1 . . . . . 12 U N1 . 53233 1 108 . 1 . 1 13 13 C H1' H 1 5.266 0.003 . 1 . . . . . 13 C H1' . 53233 1 109 . 1 . 1 13 13 C H5 H 1 5.777 0.005 . 1 . . . . . 13 C H5 . 53233 1 110 . 1 . 1 13 13 C H6 H 1 7.739 0.005 . 1 . . . . . 13 C H6 . 53233 1 111 . 1 . 1 13 13 C H41 H 1 7.148 0.010 . 1 . . . . . 13 C H41 . 53233 1 112 . 1 . 1 13 13 C H42 H 1 8.463 0.014 . 1 . . . . . 13 C H42 . 53233 1 113 . 1 . 1 13 13 C C1' C 13 94.012 0.013 . 1 . . . . . 13 C C1' . 53233 1 114 . 1 . 1 13 13 C C2' C 13 75.230 0.000 . 1 . . . . . 13 C C2' . 53233 1 115 . 1 . 1 13 13 C C3' C 13 72.837 0.000 . 1 . . . . . 13 C C3' . 53233 1 116 . 1 . 1 13 13 C C4' C 13 82.289 0.000 . 1 . . . . . 13 C C4' . 53233 1 117 . 1 . 1 13 13 C C5 C 13 98.591 0.000 . 1 . . . . . 13 C C5 . 53233 1 118 . 1 . 1 13 13 C C5' C 13 65.586 0.000 . 1 . . . . . 13 C C5' . 53233 1 119 . 1 . 1 13 13 C C6 C 13 141.588 0.027 . 1 . . . . . 13 C C6 . 53233 1 120 . 1 . 1 13 13 C N1 N 15 151.052 0.001 . 1 . . . . . 13 C N1 . 53233 1 121 . 1 . 1 13 13 C N3 N 15 197.167 0.000 . 1 . . . . . 13 C N3 . 53233 1 122 . 1 . 1 14 14 A H1' H 1 5.979 0.003 . 1 . . . . . 14 A H1' . 53233 1 123 . 1 . 1 14 14 A H2 H 1 7.425 0.004 . 1 . . . . . 14 A H2 . 53233 1 124 . 1 . 1 14 14 A H8 H 1 8.174 0.003 . 1 . . . . . 14 A H8 . 53233 1 125 . 1 . 1 14 14 A C1' C 13 92.936 0.043 . 1 . . . . . 14 A C1' . 53233 1 126 . 1 . 1 14 14 A C2 C 13 153.284 0.000 . 1 . . . . . 14 A C2 . 53233 1 127 . 1 . 1 14 14 A C2' C 13 75.642 0.000 . 1 . . . . . 14 A C2' . 53233 1 128 . 1 . 1 14 14 A C3' C 13 72.345 0.000 . 1 . . . . . 14 A C3' . 53233 1 129 . 1 . 1 14 14 A C4' C 13 82.032 0.000 . 1 . . . . . 14 A C4' . 53233 1 130 . 1 . 1 14 14 A C5' C 13 64.977 0.000 . 1 . . . . . 14 A C5' . 53233 1 131 . 1 . 1 14 14 A C8 C 13 139.710 0.012 . 1 . . . . . 14 A C8 . 53233 1 132 . 1 . 1 14 14 A N1 N 15 221.546 0.013 . 1 . . . . . 14 A N1 . 53233 1 133 . 1 . 1 14 14 A N3 N 15 212.922 0.000 . 1 . . . . . 14 A N3 . 53233 1 134 . 1 . 1 14 14 A N7 N 15 230.440 0.000 . 1 . . . . . 14 A N7 . 53233 1 135 . 1 . 1 14 14 A N9 N 15 171.017 0.059 . 1 . . . . . 14 A N9 . 53233 1 136 . 1 . 1 15 15 C H1' H 1 5.438 0.002 . 1 . . . . . 15 C H1' . 53233 1 137 . 1 . 1 15 15 C H5 H 1 5.256 0.005 . 1 . . . . . 15 C H5 . 53233 1 138 . 1 . 1 15 15 C H6 H 1 7.535 0.013 . 1 . . . . . 15 C H6 . 53233 1 139 . 1 . 1 15 15 C H41 H 1 6.836 0.011 . 1 . . . . . 15 C H41 . 53233 1 140 . 1 . 1 15 15 C H42 H 1 8.275 0.003 . 1 . . . . . 15 C H42 . 53233 1 141 . 1 . 1 15 15 C C1' C 13 93.361 0.031 . 1 . . . . . 15 C C1' . 53233 1 142 . 1 . 1 15 15 C C2' C 13 75.668 0.000 . 1 . . . . . 15 C C2' . 53233 1 143 . 1 . 1 15 15 C C3' C 13 72.305 0.000 . 1 . . . . . 15 C C3' . 53233 1 144 . 1 . 1 15 15 C C4' C 13 81.671 0.000 . 1 . . . . . 15 C C4' . 53233 1 145 . 1 . 1 15 15 C C5 C 13 97.669 0.000 . 1 . . . . . 15 C C5 . 53233 1 146 . 1 . 1 15 15 C C5' C 13 64.784 0.000 . 1 . . . . . 15 C C5' . 53233 1 147 . 1 . 1 15 15 C C6 C 13 140.182 0.026 . 1 . . . . . 15 C C6 . 53233 1 148 . 1 . 1 15 15 C N1 N 15 150.185 0.021 . 1 . . . . . 15 C N1 . 53233 1 149 . 1 . 1 15 15 C N3 N 15 197.126 0.000 . 1 . . . . . 15 C N3 . 53233 1 150 . 1 . 1 16 16 G H1 H 1 12.940 0.006 . 1 . . . . . 16 G H1 . 53233 1 151 . 1 . 1 16 16 G H1' H 1 5.708 0.002 . 1 . . . . . 16 G H1' . 53233 1 152 . 1 . 1 16 16 G H8 H 1 7.517 0.003 . 1 . . . . . 16 G H8 . 53233 1 153 . 1 . 1 16 16 G C1' C 13 93.077 0.051 . 1 . . . . . 16 G C1' . 53233 1 154 . 1 . 1 16 16 G C2' C 13 75.462 0.000 . 1 . . . . . 16 G C2' . 53233 1 155 . 1 . 1 16 16 G C3' C 13 72.783 0.000 . 1 . . . . . 16 G C3' . 53233 1 156 . 1 . 1 16 16 G C4' C 13 82.032 0.000 . 1 . . . . . 16 G C4' . 53233 1 157 . 1 . 1 16 16 G C5' C 13 65.658 0.000 . 1 . . . . . 16 G C5' . 53233 1 158 . 1 . 1 16 16 G C8 C 13 135.885 0.046 . 1 . . . . . 16 G C8 . 53233 1 159 . 1 . 1 16 16 G N1 N 15 148.768 0.033 . 1 . . . . . 16 G N1 . 53233 1 160 . 1 . 1 16 16 G N7 N 15 235.244 0.000 . 1 . . . . . 16 G N7 . 53233 1 161 . 1 . 1 16 16 G N9 N 15 168.753 0.063 . 1 . . . . . 16 G N9 . 53233 1 162 . 1 . 1 17 17 C H1' H 1 5.540 0.005 . 1 . . . . . 17 C H1' . 53233 1 163 . 1 . 1 17 17 C H5 H 1 5.226 0.005 . 1 . . . . . 17 C H5 . 53233 1 164 . 1 . 1 17 17 C H6 H 1 7.671 0.013 . 1 . . . . . 17 C H6 . 53233 1 165 . 1 . 1 17 17 C H41 H 1 6.851 0.012 . 1 . . . . . 17 C H41 . 53233 1 166 . 1 . 1 17 17 C H42 H 1 8.545 0.010 . 1 . . . . . 17 C H42 . 53233 1 167 . 1 . 1 17 17 C C1' C 13 94.524 0.056 . 1 . . . . . 17 C C1' . 53233 1 168 . 1 . 1 17 17 C C2' C 13 75.720 0.000 . 1 . . . . . 17 C C2' . 53233 1 169 . 1 . 1 17 17 C C3' C 13 71.984 0.000 . 1 . . . . . 17 C C3' . 53233 1 170 . 1 . 1 17 17 C C4' C 13 82.135 0.000 . 1 . . . . . 17 C C4' . 53233 1 171 . 1 . 1 17 17 C C5 C 13 97.030 0.000 . 1 . . . . . 17 C C5 . 53233 1 172 . 1 . 1 17 17 C C5' C 13 64.468 0.000 . 1 . . . . . 17 C C5' . 53233 1 173 . 1 . 1 17 17 C C6 C 13 141.204 0.017 . 1 . . . . . 17 C C6 . 53233 1 174 . 1 . 1 17 17 C N1 N 15 151.304 0.002 . 1 . . . . . 17 C N1 . 53233 1 175 . 1 . 1 17 17 C N3 N 15 198.283 0.000 . 1 . . . . . 17 C N3 . 53233 1 176 . 1 . 1 18 18 C H1' H 1 6.123 0.006 . 1 . . . . . 18 C H1' . 53233 1 177 . 1 . 1 18 18 C H5 H 1 5.547 0.017 . 1 . . . . . 18 C H5 . 53233 1 178 . 1 . 1 18 18 C H6 H 1 7.536 0.080 . 1 . . . . . 18 C H6 . 53233 1 179 . 1 . 1 18 18 C H41 H 1 7.018 0.061 . 1 . . . . . 18 C H41 . 53233 1 180 . 1 . 1 18 18 C H42 H 1 8.495 0.069 . 1 . . . . . 18 C H42 . 53233 1 181 . 1 . 1 18 18 C C1' C 13 91.983 0.009 . 1 . . . . . 18 C C1' . 53233 1 182 . 1 . 1 18 18 C C5 C 13 99.286 0.000 . 1 . . . . . 18 C C5 . 53233 1 183 . 1 . 1 18 18 C C6 C 13 141.663 0.035 . 1 . . . . . 18 C C6 . 53233 1 184 . 1 . 1 18 18 C N1 N 15 150.104 0.001 . 1 . . . . . 18 C N1 . 53233 1 stop_ save_