data_34796 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34796 _Entry.Title ; Integrated NMR/MD structure determination of a dynamic and thermodynamically stable CUUG RNA tetraloop ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-02-17 _Entry.Accession_date 2023-02-17 _Entry.Last_release_date 2023-03-14 _Entry.Original_release_date 2023-03-14 _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 A. Oxenfarth A. . . . 34796 2 F. Kuemmerer F. . . . 34796 3 S. Bottaro S. . . . 34796 4 R. Schnieders R. . . . 34796 5 G. Pinter G. . . . 34796 6 H. Jonker H. R.A. . . 34796 7 B. Fuertig B. . . . 34796 8 C. Richter C. . . . 34796 9 M. Blackledge M. . . . 34796 10 K. Lindorff-Larsen K. . . . 34796 11 H. Schwalbe H. . . . 34796 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CUUG . 34796 'Conformational Ensemble' . 34796 'High Resolution' . 34796 MD . 34796 'Model Hairpin' . 34796 RNA . 34796 Tetraloop . 34796 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34796 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 93 34796 '15N chemical shifts' 10 34796 '1H chemical shifts' 122 34796 '31P chemical shifts' 13 34796 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 . . 2023-07-13 . original BMRB . 34796 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8CLR 'BMRB Entry Tracking System' 34796 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34796 _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 ; Integrated NMR/MD structure determination of a dynamic and thermodynamically stable CUUG RNA tetraloop ; _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 A. Oxenfarth A. . . . 34796 1 2 F. Kuemmerer F. . . . 34796 1 3 S. Bottaro S. . . . 34796 1 4 R. Schnieders R. . . . 34796 1 5 G. Pinter G. . . . 34796 1 6 H. Jonker H. R.A. . . 34796 1 7 B. Fuertig B. . . . 34796 1 8 C. Richter C. . . . 34796 1 9 M. Blackledge M. . . . 34796 1 10 K. Lindorff-Larsen K. . . . 34796 1 11 H. Schwalbe H. . . . 34796 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34796 _Assembly.ID 1 _Assembly.Name 'RNA hairpin with CUUG tetraloop' _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 . . . . . . 34796 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34796 _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 ; GGCAGCUUGCUGCC ; _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 14 _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 4454.683 _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 . 34796 1 2 . G . 34796 1 3 . C . 34796 1 4 . A . 34796 1 5 . G . 34796 1 6 . C . 34796 1 7 . U . 34796 1 8 . U . 34796 1 9 . G . 34796 1 10 . C . 34796 1 11 . U . 34796 1 12 . G . 34796 1 13 . C . 34796 1 14 . C . 34796 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 34796 1 . G 2 2 34796 1 . C 3 3 34796 1 . A 4 4 34796 1 . G 5 5 34796 1 . C 6 6 34796 1 . U 7 7 34796 1 . U 8 8 34796 1 . G 9 9 34796 1 . C 10 10 34796 1 . U 11 11 34796 1 . G 12 12 34796 1 . C 13 13 34796 1 . C 14 14 34796 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 34796 _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 . 2086595 'no natural source' . 'synthetic RNA' . . . . . synthetic RNA . . . . . . . . . . . . . 34796 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 34796 _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' . . . . . . . . . . . . . . . '14mer RNA hairpin with CUUG tetraloop' 34796 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34796 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.64 mM [U-13C; U-15N]-Ade,-Cyt,-Gua,-Ura RNA hairpin with CUUG tetraloop, 10 mM potassium phosphate, 1 mM EDTA, 50 uM DSS, 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 hairpin with CUUG tetraloop' '[U-13C; U-15N]-Ade,-Cyt,-Gua,-Ura' 1 $assembly 1 $entity_1 . . 0.64 . . mM . . . . 34796 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34796 1 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 34796 1 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 34796 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34796 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.26 mM [U-13C; U-15N]-Ade,-Cyt,-Gua,-Ura RNA hairpin with CUUG tetraloop, 10 mM potassium phosphate, 1 mM EDTA, 50 uM DSS, 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 hairpin with CUUG tetraloop' '[U-13C; U-15N]-Ade,-Cyt,-Gua,-Ura' 1 $assembly 1 $entity_1 . . 1.26 . . mM . . . . 34796 2 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34796 2 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 34796 2 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 34796 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34796 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.98 mM RNA hairpin with CUUG tetraloop, 10 mM potassium phosphate, 1 mM EDTA, 50 uM DSS, 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 hairpin with CUUG tetraloop' 'natural abundance' 1 $assembly 1 $entity_1 . . 0.98 . . mM . . . . 34796 3 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34796 3 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 34796 3 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 34796 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 34796 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.86 mM RNA hairpin with CUUG tetraloop, 10 mM potassium phosphate, 1 mM EDTA, 50 uM DSS, 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 hairpin with CUUG tetraloop' 'natural abundance' 1 $assembly 1 $entity_1 . . 0.86 . . mM . . . . 34796 4 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34796 4 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 34796 4 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 34796 4 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 34796 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.2 mM [U-13C; U-15N]-Ade,-Cyt,-Gua,-Ura RNA hairpin with CUUG tetraloop, 10 mM potassium phosphate, 1 mM EDTA, 50 uM DSS, 20 mg/mL Pf1 phage, 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 hairpin with CUUG tetraloop' '[U-13C; U-15N]-Ade,-Cyt,-Gua,-Ura' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 34796 5 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34796 5 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 34796 5 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 34796 5 5 'Pf1 phage' 'natural abundance' . . . . . . 20 . . mg/mL . . . . 34796 5 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 34796 _Sample.ID 6 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.2 mM [U-13C; U-15N]-Ade,-Cyt,-Gua,-Ura RNA hairpin with CUUG tetraloop, 10 mM potassium phosphate, 1 mM EDTA, 50 uM DSS, 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 hairpin with CUUG tetraloop' '[U-13C; U-15N]-Ade,-Cyt,-Gua,-Ura' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 34796 6 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34796 6 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 34796 6 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 34796 6 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 34796 _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' 13 . mM 34796 1 pH 6.4 . pH 34796 1 pressure 1 . atm 34796 1 temperature 308 . K 34796 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34796 _Software.ID 1 _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' . . 34796 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34796 1 processing . 34796 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34796 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version NMRFAM _Software.DOI . _Software.Details ; Lee W, Tonelli M, Markley JL Goddard TD, and Kneller DG ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Sparky . . 34796 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34796 2 'peak picking' . 34796 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34796 _Software.ID 3 _Software.Type . _Software.Name GROMACS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID https://www.gromacs.org/ . . 34796 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34796 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34796 _Software.ID 4 _Software.Type . _Software.Name PALES _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zweckstetter and Bax' . . 34796 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34796 4 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 34796 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _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 34796 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _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 34796 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _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 34796 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_5 _NMR_spectrometer.Entry_ID 34796 _NMR_spectrometer.ID 5 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34796 _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 . . . 34796 1 2 NMR_spectrometer_2 Bruker 'AVANCE III HD' . 700 . . . 34796 1 3 NMR_spectrometer_3 Bruker AVANCE . 800 . . . 34796 1 4 NMR_spectrometer_4 Bruker AVANCE . 900 . . . 34796 1 5 NMR_spectrometer_5 Bruker 'AVANCE II' . 600 . . . 34796 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 34796 _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 . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34796 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 5 $sample_6 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34796 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 6 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34796 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 6 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34796 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 5 $sample_6 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34796 1 6 '3D qHCP' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34796 1 7 '2D qHCP' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34796 1 8 '2D P-FIDS' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34796 1 9 '3D HCC-TOCSY-CCH-E.COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34796 1 10 '2D HNN-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34796 1 11 '2D gamma HCCH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34796 1 12 '2D gamma HCNCH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 34796 1 13 '2D gamma HCP' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34796 1 14 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34796 1 15 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34796 1 16 '2D HCN' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34796 1 17 '3D forward directed HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34796 1 18 '3D HCP' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34796 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 34796 _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 . . . . . 34796 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34796 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34796 1 P 31 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.404807356 . . . . . 34796 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 34796 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _Assigned_chem_shift_list.Chem_shift_31P_err 0.01 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _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' . . . 34796 1 2 '2D 1H-13C HSQC' . . . 34796 1 3 '2D 1H-13C HSQC' . . . 34796 1 4 '2D 1H-15N HSQC' . . . 34796 1 5 '2D 1H-15N HSQC' . . . 34796 1 6 '3D qHCP' . . . 34796 1 7 '2D qHCP' . . . 34796 1 8 '2D P-FIDS' . . . 34796 1 9 '3D HCC-TOCSY-CCH-E.COSY' . . . 34796 1 10 '2D HNN-COSY' . . . 34796 1 11 '2D gamma HCCH' . . . 34796 1 12 '2D gamma HCNCH' . . . 34796 1 13 '2D gamma HCP' . . . 34796 1 14 '2D 1H-13C HSQC' . . . 34796 1 15 '2D 1H-15N HSQC' . . . 34796 1 16 '2D HCN' . . . 34796 1 17 '3D forward directed HCCH-TOCSY' . . . 34796 1 18 '3D HCP' . . . 34796 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 5.84 0.01 . 1 . . . . A 1 G H1' . 34796 1 2 . 1 . 1 1 1 G H2' H 1 4.96 0.01 . 1 . . . . A 1 G H2' . 34796 1 3 . 1 . 1 1 1 G H3' H 1 4.72 0.01 . 1 . . . . A 1 G H3' . 34796 1 4 . 1 . 1 1 1 G H4' H 1 4.58 0.01 . 1 . . . . A 1 G H4' . 34796 1 5 . 1 . 1 1 1 G H5' H 1 4.43 0.01 . 2 . . . . A 1 G H5' . 34796 1 6 . 1 . 1 1 1 G H5'' H 1 4.30 0.01 . 2 . . . . A 1 G H5'' . 34796 1 7 . 1 . 1 1 1 G H8 H 1 8.13 0.01 . 1 . . . . A 1 G H8 . 34796 1 8 . 1 . 1 1 1 G C1' C 13 91.38 0.01 . 1 . . . . A 1 G C1' . 34796 1 9 . 1 . 1 1 1 G C2' C 13 75.10 0.01 . 1 . . . . A 1 G C2' . 34796 1 10 . 1 . 1 1 1 G C3' C 13 74.98 0.01 . 1 . . . . A 1 G C3' . 34796 1 11 . 1 . 1 1 1 G C4' C 13 83.53 0.01 . 1 . . . . A 1 G C4' . 34796 1 12 . 1 . 1 1 1 G C5' C 13 67.61 0.01 . 1 . . . . A 1 G C5' . 34796 1 13 . 1 . 1 1 1 G C8 C 13 139.03 0.01 . 1 . . . . A 1 G C8 . 34796 1 14 . 1 . 1 2 2 G H1 H 1 13.26 0.01 . 1 . . . . A 2 G H1 . 34796 1 15 . 1 . 1 2 2 G H1' H 1 5.92 0.01 . 1 . . . . A 2 G H1' . 34796 1 16 . 1 . 1 2 2 G H2' H 1 4.59 0.01 . 1 . . . . A 2 G H2' . 34796 1 17 . 1 . 1 2 2 G H3' H 1 4.56 0.01 . 1 . . . . A 2 G H3' . 34796 1 18 . 1 . 1 2 2 G H4' H 1 4.56 0.01 . 1 . . . . A 2 G H4' . 34796 1 19 . 1 . 1 2 2 G H5' H 1 4.51 0.01 . 2 . . . . A 2 G H5' . 34796 1 20 . 1 . 1 2 2 G H5'' H 1 4.29 0.01 . 2 . . . . A 2 G H5'' . 34796 1 21 . 1 . 1 2 2 G H8 H 1 7.59 0.01 . 1 . . . . A 2 G H8 . 34796 1 22 . 1 . 1 2 2 G C1' C 13 93.10 0.01 . 1 . . . . A 2 G C1' . 34796 1 23 . 1 . 1 2 2 G C2' C 13 75.37 0.01 . 1 . . . . A 2 G C2' . 34796 1 24 . 1 . 1 2 2 G C3' C 13 73.27 0.01 . 1 . . . . A 2 G C3' . 34796 1 25 . 1 . 1 2 2 G C4' C 13 82.65 0.01 . 1 . . . . A 2 G C4' . 34796 1 26 . 1 . 1 2 2 G C5' C 13 66.40 0.01 . 1 . . . . A 2 G C5' . 34796 1 27 . 1 . 1 2 2 G C8 C 13 136.81 0.01 . 1 . . . . A 2 G C8 . 34796 1 28 . 1 . 1 2 2 G N1 N 15 148.54 0.01 . 1 . . . . A 2 G N1 . 34796 1 29 . 1 . 1 2 2 G P P 31 -0.41 0.01 . 1 . . . . A 2 G P . 34796 1 30 . 1 . 1 3 3 C H1' H 1 5.53 0.01 . 1 . . . . A 3 C H1' . 34796 1 31 . 1 . 1 3 3 C H2' H 1 4.59 0.01 . 1 . . . . A 3 C H2' . 34796 1 32 . 1 . 1 3 3 C H3' H 1 4.56 0.01 . 1 . . . . A 3 C H3' . 34796 1 33 . 1 . 1 3 3 C H4' H 1 4.45 0.01 . 1 . . . . A 3 C H4' . 34796 1 34 . 1 . 1 3 3 C H5 H 1 5.30 0.01 . 1 . . . . A 3 C H5 . 34796 1 35 . 1 . 1 3 3 C H5' H 1 4.58 0.01 . 2 . . . . A 3 C H5' . 34796 1 36 . 1 . 1 3 3 C H5'' H 1 4.14 0.01 . 2 . . . . A 3 C H5'' . 34796 1 37 . 1 . 1 3 3 C H6 H 1 7.68 0.01 . 1 . . . . A 3 C H6 . 34796 1 38 . 1 . 1 3 3 C H41 H 1 8.46 0.01 . 1 . . . . A 3 C H41 . 34796 1 39 . 1 . 1 3 3 C H42 H 1 6.81 0.01 . 1 . . . . A 3 C H42 . 34796 1 40 . 1 . 1 3 3 C C1' C 13 93.91 0.01 . 1 . . . . A 3 C C1' . 34796 1 41 . 1 . 1 3 3 C C2' C 13 75.48 0.01 . 1 . . . . A 3 C C2' . 34796 1 42 . 1 . 1 3 3 C C3' C 13 72.35 0.01 . 1 . . . . A 3 C C3' . 34796 1 43 . 1 . 1 3 3 C C4' C 13 81.94 0.01 . 1 . . . . A 3 C C4' . 34796 1 44 . 1 . 1 3 3 C C5 C 13 97.45 0.01 . 1 . . . . A 3 C C5 . 34796 1 45 . 1 . 1 3 3 C C5' C 13 64.65 0.01 . 1 . . . . A 3 C C5' . 34796 1 46 . 1 . 1 3 3 C C6 C 13 140.84 0.01 . 1 . . . . A 3 C C6 . 34796 1 47 . 1 . 1 3 3 C N4 N 15 97.78 0.01 . 1 . . . . A 3 C N4 . 34796 1 48 . 1 . 1 3 3 C P P 31 -0.99 0.01 . 1 . . . . A 3 C P . 34796 1 49 . 1 . 1 4 4 A H1' H 1 5.90 0.01 . 1 . . . . A 4 A H1' . 34796 1 50 . 1 . 1 4 4 A H2 H 1 7.01 0.01 . 1 . . . . A 4 A H2 . 34796 1 51 . 1 . 1 4 4 A H2' H 1 4.52 0.01 . 1 . . . . A 4 A H2' . 34796 1 52 . 1 . 1 4 4 A H3' H 1 4.72 0.01 . 1 . . . . A 4 A H3' . 34796 1 53 . 1 . 1 4 4 A H4' H 1 4.52 0.01 . 1 . . . . A 4 A H4' . 34796 1 54 . 1 . 1 4 4 A H5' H 1 4.56 0.01 . 2 . . . . A 4 A H5' . 34796 1 55 . 1 . 1 4 4 A H5'' H 1 4.18 0.01 . 2 . . . . A 4 A H5'' . 34796 1 56 . 1 . 1 4 4 A H8 H 1 7.95 0.01 . 1 . . . . A 4 A H8 . 34796 1 57 . 1 . 1 4 4 A C1' C 13 93.35 0.01 . 1 . . . . A 4 A C1' . 34796 1 58 . 1 . 1 4 4 A C2 C 13 152.40 0.01 . 1 . . . . A 4 A C2 . 34796 1 59 . 1 . 1 4 4 A C2' C 13 75.59 0.01 . 1 . . . . A 4 A C2' . 34796 1 60 . 1 . 1 4 4 A C3' C 13 73.03 0.01 . 1 . . . . A 4 A C3' . 34796 1 61 . 1 . 1 4 4 A C4' C 13 82.11 0.01 . 1 . . . . A 4 A C4' . 34796 1 62 . 1 . 1 4 4 A C5' C 13 65.46 0.01 . 1 . . . . A 4 A C5' . 34796 1 63 . 1 . 1 4 4 A C8 C 13 139.43 0.01 . 1 . . . . A 4 A C8 . 34796 1 64 . 1 . 1 4 4 A P P 31 -0.50 0.01 . 1 . . . . A 4 A P . 34796 1 65 . 1 . 1 5 5 G H1 H 1 13.11 0.01 . 1 . . . . A 5 G H1 . 34796 1 66 . 1 . 1 5 5 G H1' H 1 5.70 0.01 . 1 . . . . A 5 G H1' . 34796 1 67 . 1 . 1 5 5 G H2' H 1 4.09 0.01 . 1 . . . . A 5 G H2' . 34796 1 68 . 1 . 1 5 5 G H3' H 1 4.62 0.01 . 1 . . . . A 5 G H3' . 34796 1 69 . 1 . 1 5 5 G H4' H 1 4.37 0.01 . 1 . . . . A 5 G H4' . 34796 1 70 . 1 . 1 5 5 G H5' H 1 4.61 0.01 . 2 . . . . A 5 G H5' . 34796 1 71 . 1 . 1 5 5 G H5'' H 1 4.09 0.01 . 2 . . . . A 5 G H5'' . 34796 1 72 . 1 . 1 5 5 G H8 H 1 7.46 0.01 . 1 . . . . A 5 G H8 . 34796 1 73 . 1 . 1 5 5 G C1' C 13 92.85 0.01 . 1 . . . . A 5 G C1' . 34796 1 74 . 1 . 1 5 5 G C2' C 13 75.62 0.01 . 1 . . . . A 5 G C2' . 34796 1 75 . 1 . 1 5 5 G C3' C 13 72.43 0.01 . 1 . . . . A 5 G C3' . 34796 1 76 . 1 . 1 5 5 G C4' C 13 82.18 0.01 . 1 . . . . A 5 G C4' . 34796 1 77 . 1 . 1 5 5 G C5' C 13 64.49 0.01 . 1 . . . . A 5 G C5' . 34796 1 78 . 1 . 1 5 5 G C8 C 13 136.07 0.01 . 1 . . . . A 5 G C8 . 34796 1 79 . 1 . 1 5 5 G N1 N 15 147.02 0.05 . 1 . . . . A 5 G N1 . 34796 1 80 . 1 . 1 5 5 G P P 31 -1.02 0.01 . 1 . . . . A 5 G P . 34796 1 81 . 1 . 1 6 6 C H1' H 1 5.83 0.01 . 1 . . . . A 6 C H1' . 34796 1 82 . 1 . 1 6 6 C H2' H 1 4.21 0.01 . 1 . . . . A 6 C H2' . 34796 1 83 . 1 . 1 6 6 C H3' H 1 4.66 0.01 . 1 . . . . A 6 C H3' . 34796 1 84 . 1 . 1 6 6 C H4' H 1 4.43 0.01 . 1 . . . . A 6 C H4' . 34796 1 85 . 1 . 1 6 6 C H5 H 1 5.51 0.01 . 1 . . . . A 6 C H5 . 34796 1 86 . 1 . 1 6 6 C H5' H 1 4.40 0.01 . 2 . . . . A 6 C H5' . 34796 1 87 . 1 . 1 6 6 C H5'' H 1 4.01 0.01 . 2 . . . . A 6 C H5'' . 34796 1 88 . 1 . 1 6 6 C H6 H 1 7.47 0.01 . 1 . . . . A 6 C H6 . 34796 1 89 . 1 . 1 6 6 C H41 H 1 8.46 0.01 . 1 . . . . A 6 C H41 . 34796 1 90 . 1 . 1 6 6 C H42 H 1 6.79 0.01 . 1 . . . . A 6 C H42 . 34796 1 91 . 1 . 1 6 6 C C1' C 13 89.39 0.01 . 1 . . . . A 6 C C1' . 34796 1 92 . 1 . 1 6 6 C C2' C 13 75.73 0.01 . 1 . . . . A 6 C C2' . 34796 1 93 . 1 . 1 6 6 C C3' C 13 80.15 0.01 . 1 . . . . A 6 C C3' . 34796 1 94 . 1 . 1 6 6 C C4' C 13 85.16 0.01 . 1 . . . . A 6 C C4' . 34796 1 95 . 1 . 1 6 6 C C5 C 13 99.45 0.01 . 1 . . . . A 6 C C5 . 34796 1 96 . 1 . 1 6 6 C C5' C 13 67.15 0.01 . 1 . . . . A 6 C C5' . 34796 1 97 . 1 . 1 6 6 C C6 C 13 141.70 0.01 . 1 . . . . A 6 C C6 . 34796 1 98 . 1 . 1 6 6 C N4 N 15 98.86 0.05 . 1 . . . . A 6 C N4 . 34796 1 99 . 1 . 1 6 6 C P P 31 -1.39 0.01 . 1 . . . . A 6 C P . 34796 1 100 . 1 . 1 7 7 U H1' H 1 6.12 0.01 . 1 . . . . A 7 U H1' . 34796 1 101 . 1 . 1 7 7 U H2' H 1 4.50 0.01 . 1 . . . . A 7 U H2' . 34796 1 102 . 1 . 1 7 7 U H3' H 1 4.57 0.01 . 1 . . . . A 7 U H3' . 34796 1 103 . 1 . 1 7 7 U H4' H 1 4.36 0.01 . 1 . . . . A 7 U H4' . 34796 1 104 . 1 . 1 7 7 U H5 H 1 6.01 0.01 . 1 . . . . A 7 U H5 . 34796 1 105 . 1 . 1 7 7 U H5' H 1 4.20 0.01 . 2 . . . . A 7 U H5' . 34796 1 106 . 1 . 1 7 7 U H5'' H 1 4.09 0.01 . 2 . . . . A 7 U H5'' . 34796 1 107 . 1 . 1 7 7 U H6 H 1 8.09 0.01 . 1 . . . . A 7 U H6 . 34796 1 108 . 1 . 1 7 7 U C1' C 13 89.32 0.01 . 1 . . . . A 7 U C1' . 34796 1 109 . 1 . 1 7 7 U C2' C 13 76.37 0.01 . 1 . . . . A 7 U C2' . 34796 1 110 . 1 . 1 7 7 U C3' C 13 79.90 0.01 . 1 . . . . A 7 U C3' . 34796 1 111 . 1 . 1 7 7 U C4' C 13 86.89 0.01 . 1 . . . . A 7 U C4' . 34796 1 112 . 1 . 1 7 7 U C5 C 13 105.48 0.01 . 1 . . . . A 7 U C5 . 34796 1 113 . 1 . 1 7 7 U C5' C 13 67.90 0.01 . 1 . . . . A 7 U C5' . 34796 1 114 . 1 . 1 7 7 U C6 C 13 144.33 0.01 . 1 . . . . A 7 U C6 . 34796 1 115 . 1 . 1 7 7 U P P 31 -0.68 0.01 . 1 . . . . A 7 U P . 34796 1 116 . 1 . 1 8 8 U H1' H 1 4.97 0.01 . 1 . . . . A 8 U H1' . 34796 1 117 . 1 . 1 8 8 U H2' H 1 3.97 0.01 . 1 . . . . A 8 U H2' . 34796 1 118 . 1 . 1 8 8 U H3' H 1 4.45 0.01 . 1 . . . . A 8 U H3' . 34796 1 119 . 1 . 1 8 8 U H4' H 1 4.31 0.01 . 1 . . . . A 8 U H4' . 34796 1 120 . 1 . 1 8 8 U H5 H 1 5.33 0.01 . 1 . . . . A 8 U H5 . 34796 1 121 . 1 . 1 8 8 U H5' H 1 4.08 0.01 . 2 . . . . A 8 U H5' . 34796 1 122 . 1 . 1 8 8 U H5'' H 1 3.89 0.01 . 2 . . . . A 8 U H5'' . 34796 1 123 . 1 . 1 8 8 U H6 H 1 7.74 0.01 . 1 . . . . A 8 U H6 . 34796 1 124 . 1 . 1 8 8 U C1' C 13 89.44 0.01 . 1 . . . . A 8 U C1' . 34796 1 125 . 1 . 1 8 8 U C2' C 13 77.75 0.01 . 1 . . . . A 8 U C2' . 34796 1 126 . 1 . 1 8 8 U C3' C 13 80.54 0.01 . 1 . . . . A 8 U C3' . 34796 1 127 . 1 . 1 8 8 U C4' C 13 85.32 0.01 . 1 . . . . A 8 U C4' . 34796 1 128 . 1 . 1 8 8 U C5 C 13 104.32 0.01 . 1 . . . . A 8 U C5 . 34796 1 129 . 1 . 1 8 8 U C5' C 13 68.40 0.01 . 1 . . . . A 8 U C5' . 34796 1 130 . 1 . 1 8 8 U C6 C 13 144.20 0.01 . 1 . . . . A 8 U C6 . 34796 1 131 . 1 . 1 8 8 U P P 31 -1.85 0.01 . 1 . . . . A 8 U P . 34796 1 132 . 1 . 1 9 9 G H1 H 1 13.16 0.01 . 1 . . . . A 9 G H1 . 34796 1 133 . 1 . 1 9 9 G H1' H 1 5.64 0.01 . 1 . . . . A 9 G H1' . 34796 1 134 . 1 . 1 9 9 G H2' H 1 4.97 0.01 . 1 . . . . A 9 G H2' . 34796 1 135 . 1 . 1 9 9 G H3' H 1 4.83 0.01 . 1 . . . . A 9 G H3' . 34796 1 136 . 1 . 1 9 9 G H4' H 1 4.46 0.01 . 1 . . . . A 9 G H4' . 34796 1 137 . 1 . 1 9 9 G H5' H 1 4.04 0.01 . 2 . . . . A 9 G H5' . 34796 1 138 . 1 . 1 9 9 G H5'' H 1 3.98 0.01 . 2 . . . . A 9 G H5'' . 34796 1 139 . 1 . 1 9 9 G H8 H 1 8.01 0.01 . 1 . . . . A 9 G H8 . 34796 1 140 . 1 . 1 9 9 G C1' C 13 86.80 0.01 . 1 . . . . A 9 G C1' . 34796 1 141 . 1 . 1 9 9 G C2' C 13 74.30 0.01 . 1 . . . . A 9 G C2' . 34796 1 142 . 1 . 1 9 9 G C3' C 13 77.64 0.01 . 1 . . . . A 9 G C3' . 34796 1 143 . 1 . 1 9 9 G C4' C 13 85.40 0.01 . 1 . . . . A 9 G C4' . 34796 1 144 . 1 . 1 9 9 G C5' C 13 69.80 0.01 . 1 . . . . A 9 G C5' . 34796 1 145 . 1 . 1 9 9 G C8 C 13 137.60 0.01 . 1 . . . . A 9 G C8 . 34796 1 146 . 1 . 1 9 9 G N1 N 15 147.97 0.05 . 1 . . . . A 9 G N1 . 34796 1 147 . 1 . 1 9 9 G P P 31 -0.67 0.01 . 1 . . . . A 9 G P . 34796 1 148 . 1 . 1 10 10 C H1' H 1 5.77 0.01 . 1 . . . . A 10 C H1' . 34796 1 149 . 1 . 1 10 10 C H2' H 1 4.60 0.01 . 1 . . . . A 10 C H2' . 34796 1 150 . 1 . 1 10 10 C H3' H 1 4.31 0.01 . 1 . . . . A 10 C H3' . 34796 1 151 . 1 . 1 10 10 C H4' H 1 4.64 0.01 . 1 . . . . A 10 C H4' . 34796 1 152 . 1 . 1 10 10 C H5 H 1 5.38 0.01 . 1 . . . . A 10 C H5 . 34796 1 153 . 1 . 1 10 10 C H5' H 1 4.34 0.01 . 2 . . . . A 10 C H5' . 34796 1 154 . 1 . 1 10 10 C H5'' H 1 4.61 0.01 . 2 . . . . A 10 C H5'' . 34796 1 155 . 1 . 1 10 10 C H6 H 1 7.60 0.01 . 1 . . . . A 10 C H6 . 34796 1 156 . 1 . 1 10 10 C H41 H 1 8.49 0.05 . 1 . . . . A 10 C H41 . 34796 1 157 . 1 . 1 10 10 C H42 H 1 6.63 0.05 . 1 . . . . A 10 C H42 . 34796 1 158 . 1 . 1 10 10 C C1' C 13 94.38 0.01 . 1 . . . . A 10 C C1' . 34796 1 159 . 1 . 1 10 10 C C2' C 13 74.94 0.01 . 1 . . . . A 10 C C2' . 34796 1 160 . 1 . 1 10 10 C C3' C 13 74.66 0.01 . 1 . . . . A 10 C C3' . 34796 1 161 . 1 . 1 10 10 C C4' C 13 83.81 0.01 . 1 . . . . A 10 C C4' . 34796 1 162 . 1 . 1 10 10 C C5 C 13 97.82 0.01 . 1 . . . . A 10 C C5 . 34796 1 163 . 1 . 1 10 10 C C5' C 13 69.96 0.01 . 1 . . . . A 10 C C5' . 34796 1 164 . 1 . 1 10 10 C C6 C 13 142.48 0.01 . 1 . . . . A 10 C C6 . 34796 1 165 . 1 . 1 10 10 C N4 N 15 96.60 0.01 . 1 . . . . A 10 C N4 . 34796 1 166 . 1 . 1 10 10 C P P 31 1.47 0.01 . 1 . . . . A 10 C P . 34796 1 167 . 1 . 1 11 11 U H1' H 1 5.67 0.01 . 1 . . . . A 11 U H1' . 34796 1 168 . 1 . 1 11 11 U H2' H 1 4.66 0.01 . 1 . . . . A 11 U H2' . 34796 1 169 . 1 . 1 11 11 U H3 H 1 13.67 0.01 . 1 . . . . A 11 U H3 . 34796 1 170 . 1 . 1 11 11 U H3' H 1 4.64 0.01 . 1 . . . . A 11 U H3' . 34796 1 171 . 1 . 1 11 11 U H4' H 1 4.51 0.01 . 1 . . . . A 11 U H4' . 34796 1 172 . 1 . 1 11 11 U H5 H 1 5.47 0.01 . 1 . . . . A 11 U H5 . 34796 1 173 . 1 . 1 11 11 U H5' H 1 4.59 0.01 . 2 . . . . A 11 U H5' . 34796 1 174 . 1 . 1 11 11 U H5'' H 1 4.22 0.01 . 2 . . . . A 11 U H5'' . 34796 1 175 . 1 . 1 11 11 U H6 H 1 7.95 0.01 . 1 . . . . A 11 U H6 . 34796 1 176 . 1 . 1 11 11 U C1' C 13 93.52 0.01 . 1 . . . . A 11 U C1' . 34796 1 177 . 1 . 1 11 11 U C2' C 13 75.34 0.01 . 1 . . . . A 11 U C2' . 34796 1 178 . 1 . 1 11 11 U C3' C 13 72.80 0.01 . 1 . . . . A 11 U C3' . 34796 1 179 . 1 . 1 11 11 U C4' C 13 82.03 0.01 . 1 . . . . A 11 U C4' . 34796 1 180 . 1 . 1 11 11 U C5 C 13 103.73 0.01 . 1 . . . . A 11 U C5 . 34796 1 181 . 1 . 1 11 11 U C5' C 13 65.23 0.01 . 1 . . . . A 11 U C5' . 34796 1 182 . 1 . 1 11 11 U C6 C 13 141.94 0.01 . 1 . . . . A 11 U C6 . 34796 1 183 . 1 . 1 11 11 U N3 N 15 161.90 0.05 . 1 . . . . A 11 U N3 . 34796 1 184 . 1 . 1 11 11 U P P 31 -0.91 0.01 . 1 . . . . A 11 U P . 34796 1 185 . 1 . 1 12 12 G H1 H 1 12.61 0.01 . 1 . . . . A 12 G H1 . 34796 1 186 . 1 . 1 12 12 G H1' H 1 5.80 0.01 . 1 . . . . A 12 G H1' . 34796 1 187 . 1 . 1 12 12 G H2' H 1 4.50 0.01 . 1 . . . . A 12 G H2' . 34796 1 188 . 1 . 1 12 12 G H3' H 1 4.61 0.01 . 1 . . . . A 12 G H3' . 34796 1 189 . 1 . 1 12 12 G H4' H 1 4.64 0.01 . 1 . . . . A 12 G H4' . 34796 1 190 . 1 . 1 12 12 G H5' H 1 4.55 0.01 . 2 . . . . A 12 G H5' . 34796 1 191 . 1 . 1 12 12 G H5'' H 1 4.17 0.01 . 2 . . . . A 12 G H5'' . 34796 1 192 . 1 . 1 12 12 G H8 H 1 7.77 0.01 . 1 . . . . A 12 G H8 . 34796 1 193 . 1 . 1 12 12 G C1' C 13 92.86 0.01 . 1 . . . . A 12 G C1' . 34796 1 194 . 1 . 1 12 12 G C2' C 13 75.38 0.01 . 1 . . . . A 12 G C2' . 34796 1 195 . 1 . 1 12 12 G C3' C 13 72.88 0.01 . 1 . . . . A 12 G C3' . 34796 1 196 . 1 . 1 12 12 G C4' C 13 82.11 0.01 . 1 . . . . A 12 G C4' . 34796 1 197 . 1 . 1 12 12 G C5' C 13 65.52 0.01 . 1 . . . . A 12 G C5' . 34796 1 198 . 1 . 1 12 12 G C8 C 13 136.22 0.01 . 1 . . . . A 12 G C8 . 34796 1 199 . 1 . 1 12 12 G N1 N 15 147.92 0.05 . 1 . . . . A 12 G N1 . 34796 1 200 . 1 . 1 12 12 G P P 31 -0.74 0.01 . 1 . . . . A 12 G P . 34796 1 201 . 1 . 1 13 13 C H1' H 1 5.47 0.01 . 1 . . . . A 13 C H1' . 34796 1 202 . 1 . 1 13 13 C H2' H 1 4.16 0.01 . 1 . . . . A 13 C H2' . 34796 1 203 . 1 . 1 13 13 C H3' H 1 4.44 0.01 . 1 . . . . A 13 C H3' . 34796 1 204 . 1 . 1 13 13 C H4' H 1 4.37 0.01 . 1 . . . . A 13 C H4' . 34796 1 205 . 1 . 1 13 13 C H5 H 1 5.26 0.01 . 1 . . . . A 13 C H5 . 34796 1 206 . 1 . 1 13 13 C H5' H 1 4.55 0.01 . 2 . . . . A 13 C H5' . 34796 1 207 . 1 . 1 13 13 C H5'' H 1 4.05 0.01 . 2 . . . . A 13 C H5'' . 34796 1 208 . 1 . 1 13 13 C H6 H 1 7.65 0.01 . 1 . . . . A 13 C H6 . 34796 1 209 . 1 . 1 13 13 C H41 H 1 8.23 0.01 . 1 . . . . A 13 C H41 . 34796 1 210 . 1 . 1 13 13 C H42 H 1 6.78 0.01 . 1 . . . . A 13 C H42 . 34796 1 211 . 1 . 1 13 13 C C1' C 13 94.39 0.01 . 1 . . . . A 13 C C1' . 34796 1 212 . 1 . 1 13 13 C C2' C 13 75.70 0.01 . 1 . . . . A 13 C C2' . 34796 1 213 . 1 . 1 13 13 C C3' C 13 72.16 0.01 . 1 . . . . A 13 C C3' . 34796 1 214 . 1 . 1 13 13 C C4' C 13 82.18 0.01 . 1 . . . . A 13 C C4' . 34796 1 215 . 1 . 1 13 13 C C5 C 13 96.98 0.01 . 1 . . . . A 13 C C5 . 34796 1 216 . 1 . 1 13 13 C C5' C 13 64.46 0.01 . 1 . . . . A 13 C C5' . 34796 1 217 . 1 . 1 13 13 C C6 C 13 141.13 0.01 . 1 . . . . A 13 C C6 . 34796 1 218 . 1 . 1 13 13 C N4 N 15 100.42 0.01 . 1 . . . . A 13 C N4 . 34796 1 219 . 1 . 1 13 13 C P P 31 -1.19 0.01 . 1 . . . . A 13 C P . 34796 1 220 . 1 . 1 14 14 C H1' H 1 6.10 0.01 . 1 . . . . A 14 C H1' . 34796 1 221 . 1 . 1 14 14 C H2' H 1 4.63 0.01 . 1 . . . . A 14 C H2' . 34796 1 222 . 1 . 1 14 14 C H3' H 1 4.94 0.01 . 1 . . . . A 14 C H3' . 34796 1 223 . 1 . 1 14 14 C H4' H 1 4.41 0.01 . 1 . . . . A 14 C H4' . 34796 1 224 . 1 . 1 14 14 C H5 H 1 5.54 0.01 . 1 . . . . A 14 C H5 . 34796 1 225 . 1 . 1 14 14 C H5' H 1 4.50 0.01 . 2 . . . . A 14 C H5' . 34796 1 226 . 1 . 1 14 14 C H5'' H 1 4.09 0.01 . 2 . . . . A 14 C H5'' . 34796 1 227 . 1 . 1 14 14 C H6 H 1 7.48 0.01 . 1 . . . . A 14 C H6 . 34796 1 228 . 1 . 1 14 14 C H41 H 1 8.49 0.01 . 1 . . . . A 14 C H41 . 34796 1 229 . 1 . 1 14 14 C H42 H 1 7.00 0.01 . 1 . . . . A 14 C H42 . 34796 1 230 . 1 . 1 14 14 C C1' C 13 92.02 0.01 . 1 . . . . A 14 C C1' . 34796 1 231 . 1 . 1 14 14 C C2' C 13 85.19 0.01 . 1 . . . . A 14 C C2' . 34796 1 232 . 1 . 1 14 14 C C3' C 13 77.89 0.01 . 1 . . . . A 14 C C3' . 34796 1 233 . 1 . 1 14 14 C C4' C 13 85.56 0.01 . 1 . . . . A 14 C C4' . 34796 1 234 . 1 . 1 14 14 C C5 C 13 99.16 0.01 . 1 . . . . A 14 C C5 . 34796 1 235 . 1 . 1 14 14 C C5' C 13 65.73 0.01 . 1 . . . . A 14 C C5' . 34796 1 236 . 1 . 1 14 14 C C6 C 13 141.70 0.01 . 1 . . . . A 14 C C6 . 34796 1 237 . 1 . 1 14 14 C N4 N 15 98.99 0.02 . 1 . . . . A 14 C N4 . 34796 1 238 . 1 . 1 14 14 C P P 31 -1.02 0.01 . 1 . . . . A 14 C P . 34796 1 stop_ save_