data_52215 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52215 _Entry.Title ; SCoV-2 s2m delta ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-11-24 _Entry.Accession_date 2023-11-24 _Entry.Last_release_date 2023-11-28 _Entry.Original_release_date 2023-11-28 _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 Tobias Matzel . . . . 52215 2 Maria 'Wirtz Martin' . A. . . 52215 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 52215 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 276 52215 '15N chemical shifts' 123 52215 '1H chemical shifts' 418 52215 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 . . 2024-08-05 . original BMRB . 52215 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52215 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38565242 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR characterization and ligand binding site of the stem-loop 2 motif from the Delta variant of SARS-CoV-2 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev RNA _Citation.Journal_name_full . _Citation.Journal_volume 30 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-9001 _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 779 _Citation.Page_last 794 _Citation.Year 2024 _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 Tobias Matzel . . . . 52215 1 2 Maria 'Wirtz Martin' . A. . . 52215 1 3 Alexander Herr . W. . . 52215 1 4 Anna Wacker . . . . 52215 1 5 Christian Richter . . . . 52215 1 6 Sreeramulu Sridhar . . . . 52215 1 7 Harald Schwalbe . . . . 52215 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Covid-19, s2m, NMR assignment, NMR dynamics, ligand screening' 52215 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52215 _Assembly.ID 1 _Assembly.Name 's2m delta' _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 's2m delta' 1 $entity_1 . . yes native no no . . . 52215 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52215 _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 ; GGUUCACCGAGGCCACUCGG AGUACGAUCGAGUGUACAGU GAACC ; _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 45 _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 . 52215 1 2 . G . 52215 1 3 . U . 52215 1 4 . U . 52215 1 5 . C . 52215 1 6 . A . 52215 1 7 . C . 52215 1 8 . C . 52215 1 9 . G . 52215 1 10 . A . 52215 1 11 . G . 52215 1 12 . G . 52215 1 13 . C . 52215 1 14 . C . 52215 1 15 . A . 52215 1 16 . C . 52215 1 17 . U . 52215 1 18 . C . 52215 1 19 . G . 52215 1 20 . G . 52215 1 21 . A . 52215 1 22 . G . 52215 1 23 . U . 52215 1 24 . A . 52215 1 25 . C . 52215 1 26 . G . 52215 1 27 . A . 52215 1 28 . U . 52215 1 29 . C . 52215 1 30 . G . 52215 1 31 . A . 52215 1 32 . G . 52215 1 33 . U . 52215 1 34 . G . 52215 1 35 . U . 52215 1 36 . A . 52215 1 37 . C . 52215 1 38 . A . 52215 1 39 . G . 52215 1 40 . U . 52215 1 41 . G . 52215 1 42 . A . 52215 1 43 . A . 52215 1 44 . C . 52215 1 45 . C . 52215 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 52215 1 . G 2 2 52215 1 . U 3 3 52215 1 . U 4 4 52215 1 . C 5 5 52215 1 . A 6 6 52215 1 . C 7 7 52215 1 . C 8 8 52215 1 . G 9 9 52215 1 . A 10 10 52215 1 . G 11 11 52215 1 . G 12 12 52215 1 . C 13 13 52215 1 . C 14 14 52215 1 . A 15 15 52215 1 . C 16 16 52215 1 . U 17 17 52215 1 . C 18 18 52215 1 . G 19 19 52215 1 . G 20 20 52215 1 . A 21 21 52215 1 . G 22 22 52215 1 . U 23 23 52215 1 . A 24 24 52215 1 . C 25 25 52215 1 . G 26 26 52215 1 . A 27 27 52215 1 . U 28 28 52215 1 . C 29 29 52215 1 . G 30 30 52215 1 . A 31 31 52215 1 . G 32 32 52215 1 . U 33 33 52215 1 . G 34 34 52215 1 . U 35 35 52215 1 . A 36 36 52215 1 . C 37 37 52215 1 . A 38 38 52215 1 . G 39 39 52215 1 . U 40 40 52215 1 . G 41 41 52215 1 . A 42 42 52215 1 . A 43 43 52215 1 . C 44 44 52215 1 . C 45 45 52215 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 52215 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 2697049 organism . 'Severe acute respiratory syndrome coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 52215 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 52215 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli Dh5alpha . . plasmid . . pHDV_s2m_delta . . . 52215 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52215 _Sample.ID 1 _Sample.Name 's2m delta 13C15N' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 's2m delta' '[U-13C; U-15N]' . . 1 $entity_1 . . 400 . . uM . . . . 52215 1 2 D2O [U-2H] . . . . . . 5 . . % . . . . 52215 1 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52215 1 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 52215 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 52215 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52215 _Sample.ID 2 _Sample.Name 's2m delta 13C15N D2O' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 's2m delta' '[U-13C; U-15N]' . . 1 $entity_1 . . 640 . . uM . . . . 52215 2 2 D2O [U-2H] . . . . . . 100 . . % . . . . 52215 2 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52215 2 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 52215 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 52215 _Sample.ID 3 _Sample.Name 's2m delta AC' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 's2m delta' '[U-13C; U-15N]-Ade,Cyt' . . 1 $entity_1 . . 290 . . uM . . . . 52215 3 2 D2O [U-2H] . . . . . . 100 . . % . . . . 52215 3 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52215 3 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 52215 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 52215 _Sample.ID 4 _Sample.Name 's2m delta GU' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 's2m delta' '[U-13C; U-15N]-Gua,Ura' . . 1 $entity_1 . . 360 . . uM . . . . 52215 4 2 D2O [U-2H] . . . . . . 100 . . % . . . . 52215 4 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52215 4 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 52215 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 52215 _Sample.ID 5 _Sample.Name 's2m delta natural abundance' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 's2m delta' 'natural abundance' . . 1 $entity_1 . . 400 . . uM . . . . 52215 5 2 D2O [U-2H] . . . . . . 5 . . % . . . . 52215 5 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52215 5 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 52215 5 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 52215 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 52215 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'low temp conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.2 . pH 52215 1 temperature 283 . K 52215 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 52215 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'RT temp conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.2 . pH 52215 2 temperature 298 . K 52215 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 52215 _Sample_condition_list.ID 3 _Sample_condition_list.Name 'high temp conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.2 . pH 52215 3 temperature 308 . K 52215 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52215 _Software.ID 1 _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' . 52215 1 'peak picking' . 52215 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52215 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 'various versions' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52215 2 processing . 52215 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52215 _Software.ID 3 _Software.Type . _Software.Name LOGS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52215 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52215 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 800HD _NMR_spectrometer.Details . _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 52215 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 700 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 52215 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 950 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 52215 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name 800WW _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_5 _NMR_spectrometer.Entry_ID 52215 _NMR_spectrometer.ID 5 _NMR_spectrometer.Name 600HD _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_6 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_6 _NMR_spectrometer.Entry_ID 52215 _NMR_spectrometer.ID 6 _NMR_spectrometer.Name 900 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 52215 _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 'JR NOESY' no no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52215 1 2 '2D 1H-15N BEST-TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52215 1 3 'HNN COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52215 1 4 'JR NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52215 1 5 '2D 1H-13C HSQC aromatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52215 1 6 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52215 1 7 'HNN COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52215 1 8 HCCNH-TOCSY no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52215 1 9 CPMG-NOESY no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52215 1 10 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52215 1 11 '3D HCN' no yes no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52215 1 12 '2D 1H-13C HSQC aliphatic' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52215 1 13 '2D 1H-13C HSQC aromatic' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52215 1 14 '2D 1H-13C HSQC aromatic' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 52215 1 15 '3D fwHCCH-TOCSY' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 3 $sample_conditions_3 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52215 1 16 '3D fwHCCH-TOCSY' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 6 $NMR_spectrometer_6 . . . . . . . . . . . . . . . . . 52215 1 17 '3D fwHCCH-TOCSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52215 1 18 '2D 1H-13C HSQC' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 3 $sample_conditions_3 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52215 1 19 '2D 1H-13C HSQC' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 6 $NMR_spectrometer_6 . . . . . . . . . . . . . . . . . 52215 1 20 '2D 1H-13C HSQC aliphatic' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 52215 1 21 '2D 1H-13C HSQC aliphatic' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 3 $sample_conditions_3 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52215 1 22 '2D 1H-13C HSQC aromatic' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 3 $sample_conditions_3 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52215 1 23 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52215 1 24 '2D xfilter NOESY' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52215 1 25 '2D xfilter NOESY' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52215 1 26 '3D HCN' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52215 1 27 HCCNH-TOCSY no no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52215 1 28 '4D 13C-separated NOESY' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 52215 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 52215 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 's2m delta 283K' _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 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 'separate tube (no insert) similar to the experimental sample tube' . . . . 52215 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' . . . . 52215 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 52215 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name 's2m delta 298K' _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 external indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' . . . . 52215 2 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 'separate tube (no insert) similar to the experimental sample tube' . . . . 52215 2 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' . . . . 52215 2 stop_ save_ save_chem_shift_reference_3 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_3 _Chem_shift_reference.Entry_ID 52215 _Chem_shift_reference.ID 3 _Chem_shift_reference.Name 's2m delta 308K' _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 external indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' . . . . 52215 3 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 'separate tube (no insert) similar to the experimental sample tube' . . . . 52215 3 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' . . . . 52215 3 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 52215 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SCoV-2 delta s2m imino assignment at 283K' _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 'JR NOESY' . . . 52215 1 2 '2D 1H-15N BEST-TROSY' . . . 52215 1 3 'HNN COSY' . . . 52215 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52215 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 G H1 H 1 12.879 0.01 . . . . . . . 1 G H1 . 52215 1 2 . 1 . 1 1 1 G N1 N 15 147.265 0.03 . . . . . . . 1 G N1 . 52215 1 3 . 1 . 1 2 2 G H1 H 1 13.426 0.00 . . . . . . . 2 G H1 . 52215 1 4 . 1 . 1 2 2 G N1 N 15 148.305 0.04 . . . . . . . 2 G N1 . 52215 1 5 . 1 . 1 3 3 U H3 H 1 14.394 0.01 . . . . . . . 3 U H3 . 52215 1 6 . 1 . 1 3 3 U N3 N 15 162.550 0.02 . . . . . . . 3 U N3 . 52215 1 7 . 1 . 1 4 4 U H3 H 1 13.809 0.01 . . . . . . . 4 U H3 . 52215 1 8 . 1 . 1 4 4 U N3 N 15 162.956 0.02 . . . . . . . 4 U N3 . 52215 1 9 . 1 . 1 5 5 C H41 H 1 8.377 0.00 . . . . . . . 5 C H41 . 52215 1 10 . 1 . 1 5 5 C H42 H 1 7.002 0.00 . . . . . . . 5 C H42 . 52215 1 11 . 1 . 1 5 5 C N3 N 15 197.160 0.00 . . . . . . . 5 C N3 . 52215 1 12 . 1 . 1 6 6 A H2 H 1 7.273 0.00 . . . . . . . 6 A H2 . 52215 1 13 . 1 . 1 6 6 A N1 N 15 221.447 0.00 . . . . . . . 6 A N1 . 52215 1 14 . 1 . 1 7 7 C H41 H 1 8.106 0.00 . . . . . . . 7 C H41 . 52215 1 15 . 1 . 1 7 7 C H42 H 1 7.052 0.00 . . . . . . . 7 C H42 . 52215 1 16 . 1 . 1 7 7 C N3 N 15 196.403 0.00 . . . . . . . 7 C N3 . 52215 1 17 . 1 . 1 14 14 C H41 H 1 8.541 0.00 . . . . . . . 14 C H41 . 52215 1 18 . 1 . 1 14 14 C H42 H 1 7.267 0.00 . . . . . . . 14 C H42 . 52215 1 19 . 1 . 1 15 15 A H2 H 1 7.479 0.00 . . . . . . . 15 A H2 . 52215 1 20 . 1 . 1 15 15 A N1 N 15 219.339 0.00 . . . . . . . 15 A N1 . 52215 1 21 . 1 . 1 16 16 C H41 H 1 8.437 0.00 . . . . . . . 16 C H41 . 52215 1 22 . 1 . 1 16 16 C H42 H 1 7.006 0.00 . . . . . . . 16 C H42 . 52215 1 23 . 1 . 1 16 16 C N3 N 15 195.358 0.00 . . . . . . . 16 C N3 . 52215 1 24 . 1 . 1 17 17 U H3 H 1 14.086 0.01 . . . . . . . 17 U H3 . 52215 1 25 . 1 . 1 17 17 U N3 N 15 162.565 0.01 . . . . . . . 17 U N3 . 52215 1 26 . 1 . 1 18 18 C H41 H 1 8.192 0.00 . . . . . . . 18 C H41 . 52215 1 27 . 1 . 1 18 18 C H42 H 1 6.825 0.00 . . . . . . . 18 C H42 . 52215 1 28 . 1 . 1 18 18 C N3 N 15 196.965 0.00 . . . . . . . 18 C N3 . 52215 1 29 . 1 . 1 19 19 G H1 H 1 12.210 0.01 . . . . . . . 19 G H1 . 52215 1 30 . 1 . 1 19 19 G N1 N 15 147.311 0.04 . . . . . . . 19 G N1 . 52215 1 31 . 1 . 1 20 20 G H1 H 1 10.362 0.01 . . . . . . . 20 G H1 . 52215 1 32 . 1 . 1 20 20 G N1 N 15 143.582 0.02 . . . . . . . 20 G N1 . 52215 1 33 . 1 . 1 29 29 C H41 H 1 8.184 0.00 . . . . . . . 29 C H41 . 52215 1 34 . 1 . 1 29 29 C H42 H 1 6.841 0.00 . . . . . . . 29 C H42 . 52215 1 35 . 1 . 1 29 29 C N3 N 15 196.095 0.00 . . . . . . . 29 C N3 . 52215 1 36 . 1 . 1 30 30 G H1 H 1 11.822 0.00 . . . . . . . 30 G H1 . 52215 1 37 . 1 . 1 30 30 G N1 N 15 145.937 0.04 . . . . . . . 30 G N1 . 52215 1 38 . 1 . 1 31 31 A H2 H 1 7.339 0.00 . . . . . . . 31 A H2 . 52215 1 39 . 1 . 1 31 31 A N1 N 15 221.072 0.00 . . . . . . . 31 A N1 . 52215 1 40 . 1 . 1 32 32 G H1 H 1 13.650 0.01 . . . . . . . 32 G H1 . 52215 1 41 . 1 . 1 32 32 G N1 N 15 147.424 0.05 . . . . . . . 32 G N1 . 52215 1 42 . 1 . 1 33 33 U H3 H 1 13.775 0.01 . . . . . . . 33 U H3 . 52215 1 43 . 1 . 1 33 33 U N3 N 15 161.312 0.05 . . . . . . . 33 U N3 . 52215 1 44 . 1 . 1 34 34 G H1 H 1 12.836 0.01 . . . . . . . 34 G H1 . 52215 1 45 . 1 . 1 34 34 G N1 N 15 148.455 0.04 . . . . . . . 34 G N1 . 52215 1 46 . 1 . 1 39 39 G H1 H 1 13.328 0.01 . . . . . . . 39 G H1 . 52215 1 47 . 1 . 1 39 39 G N1 N 15 148.670 0.04 . . . . . . . 39 G N1 . 52215 1 48 . 1 . 1 40 40 U H3 H 1 13.575 0.01 . . . . . . . 40 U H3 . 52215 1 49 . 1 . 1 40 40 U N3 N 15 161.992 0.01 . . . . . . . 40 U N3 . 52215 1 50 . 1 . 1 41 41 G H1 H 1 11.651 0.00 . . . . . . . 41 G H1 . 52215 1 51 . 1 . 1 41 41 G N1 N 15 146.168 0.04 . . . . . . . 41 G N1 . 52215 1 52 . 1 . 1 42 42 A H2 H 1 7.031 0.00 . . . . . . . 42 A H2 . 52215 1 53 . 1 . 1 42 42 A N1 N 15 220.792 0.00 . . . . . . . 42 A N1 . 52215 1 54 . 1 . 1 43 43 A H2 H 1 7.757 0.00 . . . . . . . 43 A H2 . 52215 1 55 . 1 . 1 43 43 A N1 N 15 222.098 0.00 . . . . . . . 43 A N1 . 52215 1 56 . 1 . 1 44 44 C H41 H 1 8.354 0.00 . . . . . . . 44 C H41 . 52215 1 57 . 1 . 1 44 44 C H42 H 1 7.032 0.00 . . . . . . . 44 C H42 . 52215 1 58 . 1 . 1 44 44 C N3 N 15 198.114 0.00 . . . . . . . 44 C N3 . 52215 1 59 . 1 . 1 45 45 C H41 H 1 8.570 0.00 . . . . . . . 45 C H41 . 52215 1 60 . 1 . 1 45 45 C H42 H 1 7.034 0.00 . . . . . . . 45 C H42 . 52215 1 61 . 1 . 1 45 45 C N3 N 15 195.997 0.00 . . . . . . . 45 C N3 . 52215 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52215 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'SCoV-2 delta s2m assignment at 298K' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _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 4 'JR NOESY' . . . 52215 2 5 '2D 1H-13C HSQC aromatic' . . . 52215 2 6 '2D 1H-15N TROSY' . . . 52215 2 7 'HNN COSY' . . . 52215 2 8 HCCNH-TOCSY . . . 52215 2 9 CPMG-NOESY . . . 52215 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52215 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 G H1 H 1 12.838 0.00 . . . . . . . 1 G H1 . 52215 2 2 . 1 . 1 1 1 G H8 H 1 7.173 0.00 . . . . . . . 1 G H8 . 52215 2 3 . 1 . 1 1 1 G C8 C 13 137.230 0.00 . . . . . . . 1 G C8 . 52215 2 4 . 1 . 1 1 1 G N1 N 15 147.266 0.00 . . . . . . . 1 G N1 . 52215 2 5 . 1 . 1 2 2 G H1 H 1 13.388 0.00 . . . . . . . 2 G H1 . 52215 2 6 . 1 . 1 2 2 G H8 H 1 7.538 0.00 . . . . . . . 2 G H8 . 52215 2 7 . 1 . 1 2 2 G C8 C 13 136.931 0.01 . . . . . . . 2 G C8 . 52215 2 8 . 1 . 1 2 2 G N1 N 15 148.336 0.03 . . . . . . . 2 G N1 . 52215 2 9 . 1 . 1 3 3 U H3 H 1 14.321 0.01 . . . . . . . 3 U H3 . 52215 2 10 . 1 . 1 3 3 U H6 H 1 7.799 0.00 . . . . . . . 3 U H6 . 52215 2 11 . 1 . 1 3 3 U C6 C 13 141.817 0.01 . . . . . . . 3 U C6 . 52215 2 12 . 1 . 1 3 3 U N3 N 15 162.530 0.03 . . . . . . . 3 U N3 . 52215 2 13 . 1 . 1 4 4 U H3 H 1 13.745 0.00 . . . . . . . 4 U H3 . 52215 2 14 . 1 . 1 4 4 U H6 H 1 7.969 0.00 . . . . . . . 4 U H6 . 52215 2 15 . 1 . 1 4 4 U C6 C 13 142.309 0.00 . . . . . . . 4 U C6 . 52215 2 16 . 1 . 1 4 4 U N3 N 15 162.940 0.01 . . . . . . . 4 U N3 . 52215 2 17 . 1 . 1 5 5 C H6 H 1 7.851 0.00 . . . . . . . 5 C H6 . 52215 2 18 . 1 . 1 5 5 C H41 H 1 8.346 0.00 . . . . . . . 5 C H41 . 52215 2 19 . 1 . 1 5 5 C H42 H 1 6.918 0.00 . . . . . . . 5 C H42 . 52215 2 20 . 1 . 1 5 5 C C6 C 13 141.470 0.00 . . . . . . . 5 C C6 . 52215 2 21 . 1 . 1 5 5 C N3 N 15 197.376 0.00 . . . . . . . 5 C N3 . 52215 2 22 . 1 . 1 5 5 C N4 N 15 97.411 0.02 . . . . . . . 5 C N4 . 52215 2 23 . 1 . 1 6 6 A H2 H 1 7.287 0.00 . . . . . . . 6 A H2 . 52215 2 24 . 1 . 1 6 6 A C2 C 13 153.175 0.00 . . . . . . . 6 A C2 . 52215 2 25 . 1 . 1 6 6 A N1 N 15 221.739 0.00 . . . . . . . 6 A N1 . 52215 2 26 . 1 . 1 6 6 A N6 N 15 83.494 0.00 . . . . . . . 6 A N6 . 52215 2 27 . 1 . 1 7 7 C H6 H 1 7.328 0.00 . . . . . . . 7 C H6 . 52215 2 28 . 1 . 1 7 7 C H41 H 1 8.099 0.00 . . . . . . . 7 C H41 . 52215 2 29 . 1 . 1 7 7 C H42 H 1 6.963 0.00 . . . . . . . 7 C H42 . 52215 2 30 . 1 . 1 7 7 C C6 C 13 140.404 0.00 . . . . . . . 7 C C6 . 52215 2 31 . 1 . 1 7 7 C N3 N 15 196.678 0.00 . . . . . . . 7 C N3 . 52215 2 32 . 1 . 1 7 7 C N4 N 15 97.918 0.04 . . . . . . . 7 C N4 . 52215 2 33 . 1 . 1 14 14 C H6 H 1 7.633 0.00 . . . . . . . 14 C H6 . 52215 2 34 . 1 . 1 14 14 C H41 H 1 8.482 0.00 . . . . . . . 14 C H41 . 52215 2 35 . 1 . 1 14 14 C H42 H 1 7.167 0.00 . . . . . . . 14 C H42 . 52215 2 36 . 1 . 1 14 14 C C6 C 13 141.743 0.00 . . . . . . . 14 C C6 . 52215 2 37 . 1 . 1 14 14 C N3 N 15 197.162 0.00 . . . . . . . 14 C N3 . 52215 2 38 . 1 . 1 14 14 C N4 N 15 97.503 0.01 . . . . . . . 14 C N4 . 52215 2 39 . 1 . 1 15 15 A H2 H 1 7.488 0.00 . . . . . . . 15 A H2 . 52215 2 40 . 1 . 1 15 15 A H61 H 1 8.381 0.00 . . . . . . . 15 A H61 . 52215 2 41 . 1 . 1 15 15 A H62 H 1 6.936 0.00 . . . . . . . 15 A H62 . 52215 2 42 . 1 . 1 15 15 A C2 C 13 153.664 0.00 . . . . . . . 15 A C2 . 52215 2 43 . 1 . 1 15 15 A N1 N 15 219.913 0.00 . . . . . . . 15 A N1 . 52215 2 44 . 1 . 1 15 15 A N6 N 15 85.736 0.06 . . . . . . . 15 A N6 . 52215 2 45 . 1 . 1 16 16 C H6 H 1 7.575 0.00 . . . . . . . 16 C H6 . 52215 2 46 . 1 . 1 16 16 C H41 H 1 8.389 0.00 . . . . . . . 16 C H41 . 52215 2 47 . 1 . 1 16 16 C H42 H 1 6.934 0.00 . . . . . . . 16 C H42 . 52215 2 48 . 1 . 1 16 16 C C6 C 13 140.199 0.00 . . . . . . . 16 C C6 . 52215 2 49 . 1 . 1 16 16 C N3 N 15 195.832 0.00 . . . . . . . 16 C N3 . 52215 2 50 . 1 . 1 16 16 C N4 N 15 100.600 0.04 . . . . . . . 16 C N4 . 52215 2 51 . 1 . 1 17 17 U H3 H 1 14.030 0.00 . . . . . . . 17 U H3 . 52215 2 52 . 1 . 1 17 17 U H6 H 1 7.799 0.00 . . . . . . . 17 U H6 . 52215 2 53 . 1 . 1 17 17 U C6 C 13 141.815 0.01 . . . . . . . 17 U C6 . 52215 2 54 . 1 . 1 17 17 U N3 N 15 162.565 0.01 . . . . . . . 17 U N3 . 52215 2 55 . 1 . 1 18 18 C H6 H 1 7.812 0.00 . . . . . . . 18 C H6 . 52215 2 56 . 1 . 1 18 18 C H41 H 1 8.171 0.00 . . . . . . . 18 C H41 . 52215 2 57 . 1 . 1 18 18 C H42 H 1 6.752 0.00 . . . . . . . 18 C H42 . 52215 2 58 . 1 . 1 18 18 C C6 C 13 141.386 0.00 . . . . . . . 18 C C6 . 52215 2 59 . 1 . 1 18 18 C N3 N 15 197.201 0.00 . . . . . . . 18 C N3 . 52215 2 60 . 1 . 1 18 18 C N4 N 15 97.211 0.06 . . . . . . . 18 C N4 . 52215 2 61 . 1 . 1 19 19 G H1 H 1 12.170 0.00 . . . . . . . 19 G H1 . 52215 2 62 . 1 . 1 19 19 G H8 H 1 7.501 0.00 . . . . . . . 19 G H8 . 52215 2 63 . 1 . 1 19 19 G C8 C 13 136.436 0.01 . . . . . . . 19 G C8 . 52215 2 64 . 1 . 1 19 19 G N1 N 15 147.104 0.03 . . . . . . . 19 G N1 . 52215 2 65 . 1 . 1 20 20 G H1 H 1 10.298 0.00 . . . . . . . 20 G H1 . 52215 2 66 . 1 . 1 20 20 G N1 N 15 144.126 0.00 . . . . . . . 20 G N1 . 52215 2 67 . 1 . 1 29 29 C H6 H 1 7.899 0.00 . . . . . . . 29 C H6 . 52215 2 68 . 1 . 1 29 29 C H41 H 1 8.181 0.00 . . . . . . . 29 C H41 . 52215 2 69 . 1 . 1 29 29 C H42 H 1 6.776 0.00 . . . . . . . 29 C H42 . 52215 2 70 . 1 . 1 29 29 C C6 C 13 142.185 0.00 . . . . . . . 29 C C6 . 52215 2 71 . 1 . 1 29 29 C N3 N 15 196.473 0.00 . . . . . . . 29 C N3 . 52215 2 72 . 1 . 1 29 29 C N4 N 15 97.069 0.06 . . . . . . . 29 C N4 . 52215 2 73 . 1 . 1 30 30 G H1 H 1 11.841 0.00 . . . . . . . 30 G H1 . 52215 2 74 . 1 . 1 30 30 G H8 H 1 7.438 0.00 . . . . . . . 30 G H8 . 52215 2 75 . 1 . 1 30 30 G C8 C 13 136.368 0.01 . . . . . . . 30 G C8 . 52215 2 76 . 1 . 1 30 30 G N1 N 15 146.076 0.03 . . . . . . . 30 G N1 . 52215 2 77 . 1 . 1 31 31 A H2 H 1 7.351 0.01 . . . . . . . 31 A H2 . 52215 2 78 . 1 . 1 31 31 A C2 C 13 153.076 0.00 . . . . . . . 31 A C2 . 52215 2 79 . 1 . 1 31 31 A N1 N 15 221.313 0.00 . . . . . . . 31 A N1 . 52215 2 80 . 1 . 1 31 31 A N6 N 15 82.115 0.00 . . . . . . . 31 A N6 . 52215 2 81 . 1 . 1 32 32 G H1 H 1 13.568 0.01 . . . . . . . 32 G H1 . 52215 2 82 . 1 . 1 32 32 G H8 H 1 7.157 0.00 . . . . . . . 32 G H8 . 52215 2 83 . 1 . 1 32 32 G C8 C 13 136.219 0.01 . . . . . . . 32 G C8 . 52215 2 84 . 1 . 1 32 32 G N1 N 15 147.564 0.03 . . . . . . . 32 G N1 . 52215 2 85 . 1 . 1 32 32 G N2 N 15 75.918 0.00 . . . . . . . 32 G N2 . 52215 2 86 . 1 . 1 33 33 U H3 H 1 13.739 0.00 . . . . . . . 33 U H3 . 52215 2 87 . 1 . 1 33 33 U H6 H 1 7.822 0.00 . . . . . . . 33 U H6 . 52215 2 88 . 1 . 1 33 33 U C6 C 13 141.649 0.00 . . . . . . . 33 U C6 . 52215 2 89 . 1 . 1 33 33 U N3 N 15 161.426 0.02 . . . . . . . 33 U N3 . 52215 2 90 . 1 . 1 34 34 G H1 H 1 12.761 0.01 . . . . . . . 34 G H1 . 52215 2 91 . 1 . 1 34 34 G H8 H 1 7.665 0.00 . . . . . . . 34 G H8 . 52215 2 92 . 1 . 1 34 34 G C8 C 13 136.491 0.00 . . . . . . . 34 G C8 . 52215 2 93 . 1 . 1 34 34 G N1 N 15 148.361 0.03 . . . . . . . 34 G N1 . 52215 2 94 . 1 . 1 39 39 G H1 H 1 13.279 0.00 . . . . . . . 39 G H1 . 52215 2 95 . 1 . 1 39 39 G H8 H 1 7.133 0.00 . . . . . . . 39 G H8 . 52215 2 96 . 1 . 1 39 39 G C8 C 13 135.902 0.01 . . . . . . . 39 G C8 . 52215 2 97 . 1 . 1 39 39 G N1 N 15 148.658 0.03 . . . . . . . 39 G N1 . 52215 2 98 . 1 . 1 40 40 U H3 H 1 13.519 0.00 . . . . . . . 40 U H3 . 52215 2 99 . 1 . 1 40 40 U H6 H 1 7.579 0.00 . . . . . . . 40 U H6 . 52215 2 100 . 1 . 1 40 40 U C6 C 13 140.935 0.00 . . . . . . . 40 U C6 . 52215 2 101 . 1 . 1 40 40 U N3 N 15 161.957 0.01 . . . . . . . 40 U N3 . 52215 2 102 . 1 . 1 41 41 G H1 H 1 11.629 0.00 . . . . . . . 41 G H1 . 52215 2 103 . 1 . 1 41 41 G H8 H 1 7.628 0.00 . . . . . . . 41 G H8 . 52215 2 104 . 1 . 1 41 41 G C8 C 13 136.271 0.01 . . . . . . . 41 G C8 . 52215 2 105 . 1 . 1 41 41 G N1 N 15 146.233 0.03 . . . . . . . 41 G N1 . 52215 2 106 . 1 . 1 41 41 G N2 N 15 74.190 0.00 . . . . . . . 41 G N2 . 52215 2 107 . 1 . 1 42 42 A H2 H 1 7.048 0.00 . . . . . . . 42 A H2 . 52215 2 108 . 1 . 1 42 42 A H61 H 1 8.344 0.00 . . . . . . . 42 A H61 . 52215 2 109 . 1 . 1 42 42 A H62 H 1 6.915 0.00 . . . . . . . 42 A H62 . 52215 2 110 . 1 . 1 42 42 A C2 C 13 152.834 0.00 . . . . . . . 42 A C2 . 52215 2 111 . 1 . 1 42 42 A N1 N 15 221.063 0.00 . . . . . . . 42 A N1 . 52215 2 112 . 1 . 1 42 42 A N6 N 15 83.662 0.07 . . . . . . . 42 A N6 . 52215 2 113 . 1 . 1 43 43 A H2 H 1 7.771 0.00 . . . . . . . 43 A H2 . 52215 2 114 . 1 . 1 43 43 A C2 C 13 153.842 0.00 . . . . . . . 43 A C2 . 52215 2 115 . 1 . 1 43 43 A N1 N 15 222.365 0.00 . . . . . . . 43 A N1 . 52215 2 116 . 1 . 1 43 43 A N6 N 15 85.320 0.00 . . . . . . . 43 A N6 . 52215 2 117 . 1 . 1 44 44 C H6 H 1 7.409 0.01 . . . . . . . 44 C H6 . 52215 2 118 . 1 . 1 44 44 C H41 H 1 8.347 0.00 . . . . . . . 44 C H41 . 52215 2 119 . 1 . 1 44 44 C H42 H 1 6.959 0.00 . . . . . . . 44 C H42 . 52215 2 120 . 1 . 1 44 44 C C6 C 13 140.687 0.00 . . . . . . . 44 C C6 . 52215 2 121 . 1 . 1 44 44 C N3 N 15 198.296 0.00 . . . . . . . 44 C N3 . 52215 2 122 . 1 . 1 44 44 C N4 N 15 98.650 0.03 . . . . . . . 44 C N4 . 52215 2 123 . 1 . 1 45 45 C H6 H 1 7.437 0.00 . . . . . . . 45 C H6 . 52215 2 124 . 1 . 1 45 45 C C6 C 13 141.758 0.00 . . . . . . . 45 C C6 . 52215 2 125 . 1 . 1 45 45 C N3 N 15 195.997 0.00 . . . . . . . 45 C N3 . 52215 2 126 . 1 . 1 45 45 C N4 N 15 98.929 0.00 . . . . . . . 45 C N4 . 52215 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 52215 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'SCoV-2 delta s2m assignment at 308K' _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _Assigned_chem_shift_list.Chem_shift_reference_ID 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3 _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 10 '2D 1H-1H TOCSY' . . . 52215 3 11 '3D HCN' . . . 52215 3 12 '2D 1H-13C HSQC aliphatic' . . . 52215 3 13 '2D 1H-13C HSQC aromatic' . . . 52215 3 14 '2D 1H-13C HSQC aromatic' . . . 52215 3 16 '3D fwHCCH-TOCSY' . . . 52215 3 20 '2D 1H-13C HSQC aliphatic' . . . 52215 3 21 '2D 1H-13C HSQC aliphatic' . . . 52215 3 22 '2D 1H-13C HSQC aromatic' . . . 52215 3 23 '2D 1H-15N TROSY' . . . 52215 3 24 '2D xfilter NOESY' . . . 52215 3 25 '2D xfilter NOESY' . . . 52215 3 26 '3D HCN' . . . 52215 3 27 HCCNH-TOCSY . . . 52215 3 28 '4D 13C-separated NOESY' . . . 52215 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52215 3 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 5.845 0.00 . . . . . . . 1 G H1' . 52215 3 2 . 1 . 1 1 1 G H2' H 1 4.962 0.00 . . . . . . . 1 G H2' . 52215 3 3 . 1 . 1 1 1 G H3' H 1 4.727 0.00 . . . . . . . 1 G H3' . 52215 3 4 . 1 . 1 1 1 G H4' H 1 4.557 0.00 . . . . . . . 1 G H4' . 52215 3 5 . 1 . 1 1 1 G H5' H 1 4.456 0.00 . . . . . . . 1 G H5' . 52215 3 6 . 1 . 1 1 1 G H5'' H 1 4.290 0.00 . . . . . . . 1 G H5'' . 52215 3 7 . 1 . 1 1 1 G H8 H 1 8.155 0.01 . . . . . . . 1 G H8 . 52215 3 8 . 1 . 1 1 1 G C1' C 13 91.747 0.08 . . . . . . . 1 G C1' . 52215 3 9 . 1 . 1 1 1 G C2' C 13 75.146 0.03 . . . . . . . 1 G C2' . 52215 3 10 . 1 . 1 1 1 G C3' C 13 74.532 0.01 . . . . . . . 1 G C3' . 52215 3 11 . 1 . 1 1 1 G C4' C 13 83.321 0.00 . . . . . . . 1 G C4' . 52215 3 12 . 1 . 1 1 1 G C5' C 13 67.047 0.01 . . . . . . . 1 G C5' . 52215 3 13 . 1 . 1 1 1 G C8 C 13 139.137 0.02 . . . . . . . 1 G C8 . 52215 3 14 . 1 . 1 1 1 G N9 N 15 169.135 0.04 . . . . . . . 1 G N9 . 52215 3 15 . 1 . 1 2 2 G H1 H 1 13.360 0.00 . . . . . . . 2 G H1 . 52215 3 16 . 1 . 1 2 2 G H1' H 1 5.930 0.00 . . . . . . . 2 G H1' . 52215 3 17 . 1 . 1 2 2 G H2' H 1 4.573 0.01 . . . . . . . 2 G H2' . 52215 3 18 . 1 . 1 2 2 G H3' H 1 4.528 0.01 . . . . . . . 2 G H3' . 52215 3 19 . 1 . 1 2 2 G H4' H 1 4.563 0.00 . . . . . . . 2 G H4' . 52215 3 20 . 1 . 1 2 2 G H5' H 1 4.495 0.00 . . . . . . . 2 G H5' . 52215 3 21 . 1 . 1 2 2 G H5'' H 1 4.229 0.00 . . . . . . . 2 G H5'' . 52215 3 22 . 1 . 1 2 2 G H8 H 1 7.546 0.00 . . . . . . . 2 G H8 . 52215 3 23 . 1 . 1 2 2 G C1' C 13 93.124 0.01 . . . . . . . 2 G C1' . 52215 3 24 . 1 . 1 2 2 G C2' C 13 75.305 0.01 . . . . . . . 2 G C2' . 52215 3 25 . 1 . 1 2 2 G C3' C 13 73.306 0.02 . . . . . . . 2 G C3' . 52215 3 26 . 1 . 1 2 2 G C4' C 13 82.622 0.00 . . . . . . . 2 G C4' . 52215 3 27 . 1 . 1 2 2 G C5' C 13 66.189 0.01 . . . . . . . 2 G C5' . 52215 3 28 . 1 . 1 2 2 G C8 C 13 136.960 0.02 . . . . . . . 2 G C8 . 52215 3 29 . 1 . 1 2 2 G N1 N 15 148.316 0.00 . . . . . . . 2 G N1 . 52215 3 30 . 1 . 1 2 2 G N9 N 15 169.435 0.00 . . . . . . . 2 G N9 . 52215 3 31 . 1 . 1 3 3 U H1' H 1 5.603 0.00 . . . . . . . 3 U H1' . 52215 3 32 . 1 . 1 3 3 U H2' H 1 4.525 0.00 . . . . . . . 3 U H2' . 52215 3 33 . 1 . 1 3 3 U H3 H 1 14.284 0.00 . . . . . . . 3 U H3 . 52215 3 34 . 1 . 1 3 3 U H3' H 1 4.487 0.00 . . . . . . . 3 U H3' . 52215 3 35 . 1 . 1 3 3 U H4' H 1 4.482 0.00 . . . . . . . 3 U H4' . 52215 3 36 . 1 . 1 3 3 U H5 H 1 5.273 0.08 . . . . . . . 3 U H5 . 52215 3 37 . 1 . 1 3 3 U H5' H 1 4.505 0.00 . . . . . . . 3 U H5' . 52215 3 38 . 1 . 1 3 3 U H5'' H 1 4.127 0.00 . . . . . . . 3 U H5'' . 52215 3 39 . 1 . 1 3 3 U H6 H 1 7.804 0.01 . . . . . . . 3 U H6 . 52215 3 40 . 1 . 1 3 3 U C1' C 13 93.893 0.02 . . . . . . . 3 U C1' . 52215 3 41 . 1 . 1 3 3 U C2' C 13 75.401 0.02 . . . . . . . 3 U C2' . 52215 3 42 . 1 . 1 3 3 U C3' C 13 72.311 0.03 . . . . . . . 3 U C3' . 52215 3 43 . 1 . 1 3 3 U C4' C 13 82.216 0.00 . . . . . . . 3 U C4' . 52215 3 44 . 1 . 1 3 3 U C5' C 13 64.492 0.00 . . . . . . . 3 U C5' . 52215 3 45 . 1 . 1 3 3 U C6 C 13 141.810 0.03 . . . . . . . 3 U C6 . 52215 3 46 . 1 . 1 3 3 U N1 N 15 146.551 0.00 . . . . . . . 3 U N1 . 52215 3 47 . 1 . 1 3 3 U N3 N 15 162.422 0.00 . . . . . . . 3 U N3 . 52215 3 48 . 1 . 1 4 4 U H1' H 1 5.650 0.00 . . . . . . . 4 U H1' . 52215 3 49 . 1 . 1 4 4 U H2' H 1 4.481 0.00 . . . . . . . 4 U H2' . 52215 3 50 . 1 . 1 4 4 U H3 H 1 13.706 0.00 . . . . . . . 4 U H3 . 52215 3 51 . 1 . 1 4 4 U H3' H 1 4.506 0.01 . . . . . . . 4 U H3' . 52215 3 52 . 1 . 1 4 4 U H4' H 1 4.482 0.00 . . . . . . . 4 U H4' . 52215 3 53 . 1 . 1 4 4 U H5 H 1 5.598 0.00 . . . . . . . 4 U H5 . 52215 3 54 . 1 . 1 4 4 U H5' H 1 4.543 0.00 . . . . . . . 4 U H5' . 52215 3 55 . 1 . 1 4 4 U H5'' H 1 4.132 0.00 . . . . . . . 4 U H5'' . 52215 3 56 . 1 . 1 4 4 U H6 H 1 7.965 0.00 . . . . . . . 4 U H6 . 52215 3 57 . 1 . 1 4 4 U C1' C 13 93.807 0.01 . . . . . . . 4 U C1' . 52215 3 58 . 1 . 1 4 4 U C2' C 13 75.449 0.02 . . . . . . . 4 U C2' . 52215 3 59 . 1 . 1 4 4 U C3' C 13 72.682 0.00 . . . . . . . 4 U C3' . 52215 3 60 . 1 . 1 4 4 U C4' C 13 82.216 0.00 . . . . . . . 4 U C4' . 52215 3 61 . 1 . 1 4 4 U C5' C 13 64.927 0.00 . . . . . . . 4 U C5' . 52215 3 62 . 1 . 1 4 4 U C6 C 13 142.305 0.02 . . . . . . . 4 U C6 . 52215 3 63 . 1 . 1 4 4 U N1 N 15 146.813 0.01 . . . . . . . 4 U N1 . 52215 3 64 . 1 . 1 4 4 U N3 N 15 162.890 0.00 . . . . . . . 4 U N3 . 52215 3 65 . 1 . 1 5 5 C H1' H 1 5.479 0.00 . . . . . . . 5 C H1' . 52215 3 66 . 1 . 1 5 5 C H2' H 1 4.415 0.00 . . . . . . . 5 C H2' . 52215 3 67 . 1 . 1 5 5 C H3' H 1 4.529 0.01 . . . . . . . 5 C H3' . 52215 3 68 . 1 . 1 5 5 C H4' H 1 4.452 0.00 . . . . . . . 5 C H4' . 52215 3 69 . 1 . 1 5 5 C H5 H 1 5.682 0.00 . . . . . . . 5 C H5 . 52215 3 70 . 1 . 1 5 5 C H5'' H 1 4.135 0.00 . . . . . . . 5 C H5'' . 52215 3 71 . 1 . 1 5 5 C H6 H 1 7.846 0.01 . . . . . . . 5 C H6 . 52215 3 72 . 1 . 1 5 5 C C1' C 13 93.869 0.02 . . . . . . . 5 C C1' . 52215 3 73 . 1 . 1 5 5 C C2' C 13 75.324 0.04 . . . . . . . 5 C C2' . 52215 3 74 . 1 . 1 5 5 C C3' C 13 72.695 0.02 . . . . . . . 5 C C3' . 52215 3 75 . 1 . 1 5 5 C C4' C 13 81.954 0.00 . . . . . . . 5 C C4' . 52215 3 76 . 1 . 1 5 5 C C5' C 13 65.177 0.00 . . . . . . . 5 C C5' . 52215 3 77 . 1 . 1 5 5 C C6 C 13 141.520 0.03 . . . . . . . 5 C C6 . 52215 3 78 . 1 . 1 5 5 C N1 N 15 150.976 0.00 . . . . . . . 5 C N1 . 52215 3 79 . 1 . 1 6 6 A H1' H 1 5.826 0.01 . . . . . . . 6 A H1' . 52215 3 80 . 1 . 1 6 6 A H2 H 1 7.296 0.01 . . . . . . . 6 A H2 . 52215 3 81 . 1 . 1 6 6 A H2' H 1 4.508 0.00 . . . . . . . 6 A H2' . 52215 3 82 . 1 . 1 6 6 A H3' H 1 4.609 0.01 . . . . . . . 6 A H3' . 52215 3 83 . 1 . 1 6 6 A H4' H 1 4.455 0.00 . . . . . . . 6 A H4' . 52215 3 84 . 1 . 1 6 6 A H5' H 1 4.549 0.00 . . . . . . . 6 A H5' . 52215 3 85 . 1 . 1 6 6 A H5'' H 1 4.124 0.01 . . . . . . . 6 A H5'' . 52215 3 86 . 1 . 1 6 6 A H8 H 1 8.043 0.00 . . . . . . . 6 A H8 . 52215 3 87 . 1 . 1 6 6 A C1' C 13 92.946 0.02 . . . . . . . 6 A C1' . 52215 3 88 . 1 . 1 6 6 A C2 C 13 153.271 0.00 . . . . . . . 6 A C2 . 52215 3 89 . 1 . 1 6 6 A C2' C 13 75.511 0.06 . . . . . . . 6 A C2' . 52215 3 90 . 1 . 1 6 6 A C3' C 13 72.753 0.01 . . . . . . . 6 A C3' . 52215 3 91 . 1 . 1 6 6 A C4' C 13 81.930 0.00 . . . . . . . 6 A C4' . 52215 3 92 . 1 . 1 6 6 A C5' C 13 64.979 0.00 . . . . . . . 6 A C5' . 52215 3 93 . 1 . 1 6 6 A C8 C 13 139.547 0.01 . . . . . . . 6 A C8 . 52215 3 94 . 1 . 1 6 6 A N9 N 15 170.725 0.02 . . . . . . . 6 A N9 . 52215 3 95 . 1 . 1 7 7 C H1' H 1 5.304 0.04 . . . . . . . 7 C H1' . 52215 3 96 . 1 . 1 7 7 C H2' H 1 4.317 0.01 . . . . . . . 7 C H2' . 52215 3 97 . 1 . 1 7 7 C H3' H 1 4.187 0.00 . . . . . . . 7 C H3' . 52215 3 98 . 1 . 1 7 7 C H4' H 1 4.339 0.00 . . . . . . . 7 C H4' . 52215 3 99 . 1 . 1 7 7 C H5 H 1 5.092 0.00 . . . . . . . 7 C H5 . 52215 3 100 . 1 . 1 7 7 C H5' H 1 4.462 0.00 . . . . . . . 7 C H5' . 52215 3 101 . 1 . 1 7 7 C H5'' H 1 4.012 0.01 . . . . . . . 7 C H5'' . 52215 3 102 . 1 . 1 7 7 C H6 H 1 7.313 0.00 . . . . . . . 7 C H6 . 52215 3 103 . 1 . 1 7 7 C C1' C 13 93.767 0.03 . . . . . . . 7 C C1' . 52215 3 104 . 1 . 1 7 7 C C2' C 13 75.488 0.03 . . . . . . . 7 C C2' . 52215 3 105 . 1 . 1 7 7 C C3' C 13 72.209 0.01 . . . . . . . 7 C C3' . 52215 3 106 . 1 . 1 7 7 C C4' C 13 82.006 0.00 . . . . . . . 7 C C4' . 52215 3 107 . 1 . 1 7 7 C C5' C 13 64.622 0.02 . . . . . . . 7 C C5' . 52215 3 108 . 1 . 1 7 7 C C6 C 13 140.473 0.02 . . . . . . . 7 C C6 . 52215 3 109 . 1 . 1 7 7 C N1 N 15 151.412 0.00 . . . . . . . 7 C N1 . 52215 3 110 . 1 . 1 8 8 C H1' H 1 5.592 0.02 . . . . . . . 8 C H1' . 52215 3 111 . 1 . 1 8 8 C H2' H 1 4.048 0.00 . . . . . . . 8 C H2' . 52215 3 112 . 1 . 1 8 8 C H3' H 1 4.458 0.00 . . . . . . . 8 C H3' . 52215 3 113 . 1 . 1 8 8 C H4' H 1 4.263 0.00 . . . . . . . 8 C H4' . 52215 3 114 . 1 . 1 8 8 C H5 H 1 5.612 0.00 . . . . . . . 8 C H5 . 52215 3 115 . 1 . 1 8 8 C H5'' H 1 4.012 0.01 . . . . . . . 8 C H5'' . 52215 3 116 . 1 . 1 8 8 C H6 H 1 7.733 0.00 . . . . . . . 8 C H6 . 52215 3 117 . 1 . 1 8 8 C C1' C 13 93.976 0.02 . . . . . . . 8 C C1' . 52215 3 118 . 1 . 1 8 8 C C2' C 13 75.803 0.02 . . . . . . . 8 C C2' . 52215 3 119 . 1 . 1 8 8 C C3' C 13 72.754 0.00 . . . . . . . 8 C C3' . 52215 3 120 . 1 . 1 8 8 C C4' C 13 82.414 0.00 . . . . . . . 8 C C4' . 52215 3 121 . 1 . 1 8 8 C C5' C 13 64.606 0.00 . . . . . . . 8 C C5' . 52215 3 122 . 1 . 1 8 8 C C6 C 13 141.178 0.01 . . . . . . . 8 C C6 . 52215 3 123 . 1 . 1 8 8 C N1 N 15 152.192 0.00 . . . . . . . 8 C N1 . 52215 3 124 . 1 . 1 9 9 G H1' H 1 5.448 0.01 . . . . . . . 9 G H1' . 52215 3 125 . 1 . 1 9 9 G H2' H 1 4.390 0.02 . . . . . . . 9 G H2' . 52215 3 126 . 1 . 1 9 9 G H3' H 1 4.544 0.00 . . . . . . . 9 G H3' . 52215 3 127 . 1 . 1 9 9 G H4' H 1 4.366 0.01 . . . . . . . 9 G H4' . 52215 3 128 . 1 . 1 9 9 G H5' H 1 4.296 0.00 . . . . . . . 9 G H5' . 52215 3 129 . 1 . 1 9 9 G H5'' H 1 4.022 0.00 . . . . . . . 9 G H5'' . 52215 3 130 . 1 . 1 9 9 G H8 H 1 7.577 0.00 . . . . . . . 9 G H8 . 52215 3 131 . 1 . 1 9 9 G C1' C 13 90.541 0.03 . . . . . . . 9 G C1' . 52215 3 132 . 1 . 1 9 9 G C2' C 13 75.312 0.04 . . . . . . . 9 G C2' . 52215 3 133 . 1 . 1 9 9 G C3' C 13 75.367 0.00 . . . . . . . 9 G C3' . 52215 3 134 . 1 . 1 9 9 G C4' C 13 84.065 0.00 . . . . . . . 9 G C4' . 52215 3 135 . 1 . 1 9 9 G C5' C 13 66.778 0.00 . . . . . . . 9 G C5' . 52215 3 136 . 1 . 1 9 9 G C8 C 13 138.471 0.03 . . . . . . . 9 G C8 . 52215 3 137 . 1 . 1 9 9 G N9 N 15 167.468 0.00 . . . . . . . 9 G N9 . 52215 3 138 . 1 . 1 10 10 A H1' H 1 5.713 0.00 . . . . . . . 10 A H1' . 52215 3 139 . 1 . 1 10 10 A H2' H 1 4.380 0.01 . . . . . . . 10 A H2' . 52215 3 140 . 1 . 1 10 10 A H3' H 1 4.556 0.01 . . . . . . . 10 A H3' . 52215 3 141 . 1 . 1 10 10 A H4' H 1 4.345 0.01 . . . . . . . 10 A H4' . 52215 3 142 . 1 . 1 10 10 A H5' H 1 4.192 0.00 . . . . . . . 10 A H5' . 52215 3 143 . 1 . 1 10 10 A H5'' H 1 4.054 0.00 . . . . . . . 10 A H5'' . 52215 3 144 . 1 . 1 10 10 A H8 H 1 7.910 0.01 . . . . . . . 10 A H8 . 52215 3 145 . 1 . 1 10 10 A C1' C 13 90.899 0.02 . . . . . . . 10 A C1' . 52215 3 146 . 1 . 1 10 10 A C2' C 13 76.112 0.00 . . . . . . . 10 A C2' . 52215 3 147 . 1 . 1 10 10 A C3' C 13 75.554 0.00 . . . . . . . 10 A C3' . 52215 3 148 . 1 . 1 10 10 A C4' C 13 84.244 0.00 . . . . . . . 10 A C4' . 52215 3 149 . 1 . 1 10 10 A C5' C 13 66.874 0.03 . . . . . . . 10 A C5' . 52215 3 150 . 1 . 1 10 10 A C8 C 13 141.000 0.01 . . . . . . . 10 A C8 . 52215 3 151 . 1 . 1 10 10 A N9 N 15 168.945 0.07 . . . . . . . 10 A N9 . 52215 3 152 . 1 . 1 11 11 G H1' H 1 5.405 0.01 . . . . . . . 11 G H1' . 52215 3 153 . 1 . 1 11 11 G H2' H 1 4.340 0.03 . . . . . . . 11 G H2' . 52215 3 154 . 1 . 1 11 11 G H4' H 1 4.324 0.01 . . . . . . . 11 G H4' . 52215 3 155 . 1 . 1 11 11 G H5'' H 1 3.990 0.00 . . . . . . . 11 G H5'' . 52215 3 156 . 1 . 1 11 11 G H8 H 1 7.588 0.01 . . . . . . . 11 G H8 . 52215 3 157 . 1 . 1 11 11 G C1' C 13 89.870 0.02 . . . . . . . 11 G C1' . 52215 3 158 . 1 . 1 11 11 G C2' C 13 75.604 0.08 . . . . . . . 11 G C2' . 52215 3 159 . 1 . 1 11 11 G C3' C 13 76.748 0.00 . . . . . . . 11 G C3' . 52215 3 160 . 1 . 1 11 11 G C4' C 13 84.463 0.00 . . . . . . . 11 G C4' . 52215 3 161 . 1 . 1 11 11 G C8 C 13 139.059 0.05 . . . . . . . 11 G C8 . 52215 3 162 . 1 . 1 11 11 G N9 N 15 167.812 0.00 . . . . . . . 11 G N9 . 52215 3 163 . 1 . 1 12 12 G H1' H 1 5.792 0.00 . . . . . . . 12 G H1' . 52215 3 164 . 1 . 1 12 12 G H2' H 1 4.579 0.00 . . . . . . . 12 G H2' . 52215 3 165 . 1 . 1 12 12 G H4' H 1 4.414 0.01 . . . . . . . 12 G H4' . 52215 3 166 . 1 . 1 12 12 G H5'' H 1 4.125 0.00 . . . . . . . 12 G H5'' . 52215 3 167 . 1 . 1 12 12 G H8 H 1 7.858 0.01 . . . . . . . 12 G H8 . 52215 3 168 . 1 . 1 12 12 G C1' C 13 92.389 0.03 . . . . . . . 12 G C1' . 52215 3 169 . 1 . 1 12 12 G C4' C 13 84.315 0.00 . . . . . . . 12 G C4' . 52215 3 170 . 1 . 1 12 12 G C8 C 13 140.055 0.04 . . . . . . . 12 G C8 . 52215 3 171 . 1 . 1 14 14 C H1' H 1 5.576 0.00 . . . . . . . 14 C H1' . 52215 3 172 . 1 . 1 14 14 C H2' H 1 4.046 0.00 . . . . . . . 14 C H2' . 52215 3 173 . 1 . 1 14 14 C H4' H 1 4.261 0.00 . . . . . . . 14 C H4' . 52215 3 174 . 1 . 1 14 14 C H5 H 1 5.620 0.02 . . . . . . . 14 C H5 . 52215 3 175 . 1 . 1 14 14 C H6 H 1 7.698 0.02 . . . . . . . 14 C H6 . 52215 3 176 . 1 . 1 14 14 C C1' C 13 93.988 0.03 . . . . . . . 14 C C1' . 52215 3 177 . 1 . 1 14 14 C C2' C 13 75.797 0.02 . . . . . . . 14 C C2' . 52215 3 178 . 1 . 1 14 14 C C4' C 13 82.414 0.00 . . . . . . . 14 C C4' . 52215 3 179 . 1 . 1 14 14 C C6 C 13 141.644 0.00 . . . . . . . 14 C C6 . 52215 3 180 . 1 . 1 14 14 C N1 N 15 151.140 0.00 . . . . . . . 14 C N1 . 52215 3 181 . 1 . 1 15 15 A H1' H 1 5.922 0.01 . . . . . . . 15 A H1' . 52215 3 182 . 1 . 1 15 15 A H2 H 1 7.473 0.00 . . . . . . . 15 A H2 . 52215 3 183 . 1 . 1 15 15 A H2' H 1 4.619 0.01 . . . . . . . 15 A H2' . 52215 3 184 . 1 . 1 15 15 A H3' H 1 4.770 0.01 . . . . . . . 15 A H3' . 52215 3 185 . 1 . 1 15 15 A H4' H 1 4.478 0.02 . . . . . . . 15 A H4' . 52215 3 186 . 1 . 1 15 15 A H8 H 1 8.263 0.02 . . . . . . . 15 A H8 . 52215 3 187 . 1 . 1 15 15 A C1' C 13 92.648 0.02 . . . . . . . 15 A C1' . 52215 3 188 . 1 . 1 15 15 A C2 C 13 153.653 0.00 . . . . . . . 15 A C2 . 52215 3 189 . 1 . 1 15 15 A C2' C 13 75.532 0.06 . . . . . . . 15 A C2' . 52215 3 190 . 1 . 1 15 15 A C3' C 13 72.627 0.05 . . . . . . . 15 A C3' . 52215 3 191 . 1 . 1 15 15 A C4' C 13 81.979 0.00 . . . . . . . 15 A C4' . 52215 3 192 . 1 . 1 15 15 A C8 C 13 139.990 0.00 . . . . . . . 15 A C8 . 52215 3 193 . 1 . 1 15 15 A N9 N 15 171.003 0.09 . . . . . . . 15 A N9 . 52215 3 194 . 1 . 1 16 16 C H1' H 1 5.392 0.01 . . . . . . . 16 C H1' . 52215 3 195 . 1 . 1 16 16 C H2' H 1 4.214 0.00 . . . . . . . 16 C H2' . 52215 3 196 . 1 . 1 16 16 C H3' H 1 4.383 0.01 . . . . . . . 16 C H3' . 52215 3 197 . 1 . 1 16 16 C H4' H 1 4.402 0.00 . . . . . . . 16 C H4' . 52215 3 198 . 1 . 1 16 16 C H5 H 1 5.342 0.03 . . . . . . . 16 C H5 . 52215 3 199 . 1 . 1 16 16 C H5' H 1 4.506 0.00 . . . . . . . 16 C H5' . 52215 3 200 . 1 . 1 16 16 C H5'' H 1 4.085 0.00 . . . . . . . 16 C H5'' . 52215 3 201 . 1 . 1 16 16 C H6 H 1 7.560 0.00 . . . . . . . 16 C H6 . 52215 3 202 . 1 . 1 16 16 C C1' C 13 93.573 0.02 . . . . . . . 16 C C1' . 52215 3 203 . 1 . 1 16 16 C C2' C 13 75.734 0.09 . . . . . . . 16 C C2' . 52215 3 204 . 1 . 1 16 16 C C3' C 13 72.292 0.01 . . . . . . . 16 C C3' . 52215 3 205 . 1 . 1 16 16 C C6 C 13 140.452 0.06 . . . . . . . 16 C C6 . 52215 3 206 . 1 . 1 16 16 C N1 N 15 150.800 0.00 . . . . . . . 16 C N1 . 52215 3 207 . 1 . 1 17 17 U H1' H 1 5.504 0.00 . . . . . . . 17 U H1' . 52215 3 208 . 1 . 1 17 17 U H2' H 1 4.429 0.02 . . . . . . . 17 U H2' . 52215 3 209 . 1 . 1 17 17 U H3 H 1 13.998 0.00 . . . . . . . 17 U H3 . 52215 3 210 . 1 . 1 17 17 U H3' H 1 4.482 0.00 . . . . . . . 17 U H3' . 52215 3 211 . 1 . 1 17 17 U H5 H 1 5.127 0.00 . . . . . . . 17 U H5 . 52215 3 212 . 1 . 1 17 17 U H5' H 1 4.517 0.01 . . . . . . . 17 U H5' . 52215 3 213 . 1 . 1 17 17 U H5'' H 1 4.069 0.00 . . . . . . . 17 U H5'' . 52215 3 214 . 1 . 1 17 17 U H6 H 1 7.803 0.01 . . . . . . . 17 U H6 . 52215 3 215 . 1 . 1 17 17 U C1' C 13 93.830 0.03 . . . . . . . 17 U C1' . 52215 3 216 . 1 . 1 17 17 U C2' C 13 75.223 0.01 . . . . . . . 17 U C2' . 52215 3 217 . 1 . 1 17 17 U C3' C 13 72.153 0.00 . . . . . . . 17 U C3' . 52215 3 218 . 1 . 1 17 17 U C4' C 13 81.900 0.00 . . . . . . . 17 U C4' . 52215 3 219 . 1 . 1 17 17 U C5' C 13 64.493 0.00 . . . . . . . 17 U C5' . 52215 3 220 . 1 . 1 17 17 U C6 C 13 141.877 0.05 . . . . . . . 17 U C6 . 52215 3 221 . 1 . 1 17 17 U N1 N 15 146.298 0.01 . . . . . . . 17 U N1 . 52215 3 222 . 1 . 1 17 17 U N3 N 15 162.533 0.00 . . . . . . . 17 U N3 . 52215 3 223 . 1 . 1 18 18 C H1' H 1 5.550 0.01 . . . . . . . 18 C H1' . 52215 3 224 . 1 . 1 18 18 C H2' H 1 4.469 0.00 . . . . . . . 18 C H2' . 52215 3 225 . 1 . 1 18 18 C H3' H 1 4.525 0.00 . . . . . . . 18 C H3' . 52215 3 226 . 1 . 1 18 18 C H4' H 1 4.406 0.01 . . . . . . . 18 C H4' . 52215 3 227 . 1 . 1 18 18 C H5 H 1 5.595 0.00 . . . . . . . 18 C H5 . 52215 3 228 . 1 . 1 18 18 C H5' H 1 4.210 0.00 . . . . . . . 18 C H5' . 52215 3 229 . 1 . 1 18 18 C H5'' H 1 4.103 0.01 . . . . . . . 18 C H5'' . 52215 3 230 . 1 . 1 18 18 C H6 H 1 7.804 0.01 . . . . . . . 18 C H6 . 52215 3 231 . 1 . 1 18 18 C C1' C 13 93.706 0.04 . . . . . . . 18 C C1' . 52215 3 232 . 1 . 1 18 18 C C2' C 13 75.650 0.12 . . . . . . . 18 C C2' . 52215 3 233 . 1 . 1 18 18 C C3' C 13 72.713 0.03 . . . . . . . 18 C C3' . 52215 3 234 . 1 . 1 18 18 C C4' C 13 81.867 0.00 . . . . . . . 18 C C4' . 52215 3 235 . 1 . 1 18 18 C C5' C 13 64.981 0.00 . . . . . . . 18 C C5' . 52215 3 236 . 1 . 1 18 18 C C6 C 13 141.448 0.04 . . . . . . . 18 C C6 . 52215 3 237 . 1 . 1 18 18 C N1 N 15 150.889 0.00 . . . . . . . 18 C N1 . 52215 3 238 . 1 . 1 19 19 G H1 H 1 12.151 0.01 . . . . . . . 19 G H1 . 52215 3 239 . 1 . 1 19 19 G H1' H 1 5.642 0.00 . . . . . . . 19 G H1' . 52215 3 240 . 1 . 1 19 19 G H2' H 1 4.519 0.00 . . . . . . . 19 G H2' . 52215 3 241 . 1 . 1 19 19 G H3' H 1 4.485 0.00 . . . . . . . 19 G H3' . 52215 3 242 . 1 . 1 19 19 G H4' H 1 4.478 0.00 . . . . . . . 19 G H4' . 52215 3 243 . 1 . 1 19 19 G H5'' H 1 4.084 0.00 . . . . . . . 19 G H5'' . 52215 3 244 . 1 . 1 19 19 G H8 H 1 7.490 0.00 . . . . . . . 19 G H8 . 52215 3 245 . 1 . 1 19 19 G C1' C 13 92.533 0.03 . . . . . . . 19 G C1' . 52215 3 246 . 1 . 1 19 19 G C2' C 13 75.440 0.04 . . . . . . . 19 G C2' . 52215 3 247 . 1 . 1 19 19 G C3' C 13 73.531 0.01 . . . . . . . 19 G C3' . 52215 3 248 . 1 . 1 19 19 G C4' C 13 83.867 0.00 . . . . . . . 19 G C4' . 52215 3 249 . 1 . 1 19 19 G C5' C 13 66.090 0.00 . . . . . . . 19 G C5' . 52215 3 250 . 1 . 1 19 19 G C8 C 13 136.484 0.03 . . . . . . . 19 G C8 . 52215 3 251 . 1 . 1 19 19 G N1 N 15 146.958 0.00 . . . . . . . 19 G N1 . 52215 3 252 . 1 . 1 19 19 G N9 N 15 168.711 0.00 . . . . . . . 19 G N9 . 52215 3 253 . 1 . 1 20 20 G H1' H 1 5.572 0.00 . . . . . . . 20 G H1' . 52215 3 254 . 1 . 1 20 20 G H2' H 1 4.507 0.00 . . . . . . . 20 G H2' . 52215 3 255 . 1 . 1 20 20 G H3' H 1 4.493 0.01 . . . . . . . 20 G H3' . 52215 3 256 . 1 . 1 20 20 G H4' H 1 4.383 0.00 . . . . . . . 20 G H4' . 52215 3 257 . 1 . 1 20 20 G H5' H 1 4.436 0.00 . . . . . . . 20 G H5' . 52215 3 258 . 1 . 1 20 20 G H5'' H 1 4.058 0.00 . . . . . . . 20 G H5'' . 52215 3 259 . 1 . 1 20 20 G H8 H 1 7.207 0.00 . . . . . . . 20 G H8 . 52215 3 260 . 1 . 1 20 20 G C1' C 13 92.625 0.01 . . . . . . . 20 G C1' . 52215 3 261 . 1 . 1 20 20 G C2' C 13 75.268 0.01 . . . . . . . 20 G C2' . 52215 3 262 . 1 . 1 20 20 G C3' C 13 73.866 0.00 . . . . . . . 20 G C3' . 52215 3 263 . 1 . 1 20 20 G C4' C 13 83.030 0.00 . . . . . . . 20 G C4' . 52215 3 264 . 1 . 1 20 20 G C5' C 13 65.944 0.00 . . . . . . . 20 G C5' . 52215 3 265 . 1 . 1 20 20 G C8 C 13 137.225 0.01 . . . . . . . 20 G C8 . 52215 3 266 . 1 . 1 20 20 G N9 N 15 168.826 0.02 . . . . . . . 20 G N9 . 52215 3 267 . 1 . 1 21 21 A H1' H 1 5.792 0.01 . . . . . . . 21 A H1' . 52215 3 268 . 1 . 1 21 21 A H2' H 1 4.444 0.00 . . . . . . . 21 A H2' . 52215 3 269 . 1 . 1 21 21 A H3' H 1 4.664 0.00 . . . . . . . 21 A H3' . 52215 3 270 . 1 . 1 21 21 A H4' H 1 4.394 0.00 . . . . . . . 21 A H4' . 52215 3 271 . 1 . 1 21 21 A H5' H 1 4.447 0.00 . . . . . . . 21 A H5' . 52215 3 272 . 1 . 1 21 21 A H5'' H 1 4.100 0.00 . . . . . . . 21 A H5'' . 52215 3 273 . 1 . 1 21 21 A H8 H 1 7.871 0.00 . . . . . . . 21 A H8 . 52215 3 274 . 1 . 1 21 21 A C1' C 13 92.124 0.04 . . . . . . . 21 A C1' . 52215 3 275 . 1 . 1 21 21 A C2' C 13 75.991 0.01 . . . . . . . 21 A C2' . 52215 3 276 . 1 . 1 21 21 A C3' C 13 74.028 0.03 . . . . . . . 21 A C3' . 52215 3 277 . 1 . 1 21 21 A C4' C 13 83.385 0.00 . . . . . . . 21 A C4' . 52215 3 278 . 1 . 1 21 21 A C5' C 13 65.735 0.04 . . . . . . . 21 A C5' . 52215 3 279 . 1 . 1 21 21 A C8 C 13 140.006 0.03 . . . . . . . 21 A C8 . 52215 3 280 . 1 . 1 21 21 A N9 N 15 169.764 0.08 . . . . . . . 21 A N9 . 52215 3 281 . 1 . 1 22 22 G H1' H 1 5.515 0.00 . . . . . . . 22 G H1' . 52215 3 282 . 1 . 1 22 22 G H2' H 1 4.632 0.01 . . . . . . . 22 G H2' . 52215 3 283 . 1 . 1 22 22 G H3' H 1 4.635 0.00 . . . . . . . 22 G H3' . 52215 3 284 . 1 . 1 22 22 G H4' H 1 4.393 0.01 . . . . . . . 22 G H4' . 52215 3 285 . 1 . 1 22 22 G H5' H 1 4.291 0.00 . . . . . . . 22 G H5' . 52215 3 286 . 1 . 1 22 22 G H5'' H 1 4.084 0.00 . . . . . . . 22 G H5'' . 52215 3 287 . 1 . 1 22 22 G H8 H 1 7.580 0.00 . . . . . . . 22 G H8 . 52215 3 288 . 1 . 1 22 22 G C1' C 13 90.138 0.02 . . . . . . . 22 G C1' . 52215 3 289 . 1 . 1 22 22 G C2' C 13 75.044 0.04 . . . . . . . 22 G C2' . 52215 3 290 . 1 . 1 22 22 G C3' C 13 76.544 0.01 . . . . . . . 22 G C3' . 52215 3 291 . 1 . 1 22 22 G C4' C 13 84.793 0.01 . . . . . . . 22 G C4' . 52215 3 292 . 1 . 1 22 22 G C5' C 13 67.081 0.00 . . . . . . . 22 G C5' . 52215 3 293 . 1 . 1 22 22 G C8 C 13 139.131 0.02 . . . . . . . 22 G C8 . 52215 3 294 . 1 . 1 22 22 G N9 N 15 166.508 0.00 . . . . . . . 22 G N9 . 52215 3 295 . 1 . 1 23 23 U H1' H 1 5.788 0.01 . . . . . . . 23 U H1' . 52215 3 296 . 1 . 1 23 23 U H2' H 1 4.255 0.00 . . . . . . . 23 U H2' . 52215 3 297 . 1 . 1 23 23 U H3' H 1 4.547 0.00 . . . . . . . 23 U H3' . 52215 3 298 . 1 . 1 23 23 U H4' H 1 4.258 0.01 . . . . . . . 23 U H4' . 52215 3 299 . 1 . 1 23 23 U H5 H 1 5.726 0.01 . . . . . . . 23 U H5 . 52215 3 300 . 1 . 1 23 23 U H5' H 1 4.015 0.00 . . . . . . . 23 U H5' . 52215 3 301 . 1 . 1 23 23 U H5'' H 1 4.015 0.00 . . . . . . . 23 U H5'' . 52215 3 302 . 1 . 1 23 23 U H6 H 1 7.695 0.01 . . . . . . . 23 U H6 . 52215 3 303 . 1 . 1 23 23 U C1' C 13 90.218 0.01 . . . . . . . 23 U C1' . 52215 3 304 . 1 . 1 23 23 U C2' C 13 75.629 0.03 . . . . . . . 23 U C2' . 52215 3 305 . 1 . 1 23 23 U C3' C 13 77.120 0.03 . . . . . . . 23 U C3' . 52215 3 306 . 1 . 1 23 23 U C4' C 13 85.069 0.01 . . . . . . . 23 U C4' . 52215 3 307 . 1 . 1 23 23 U C5' C 13 67.642 0.04 . . . . . . . 23 U C5' . 52215 3 308 . 1 . 1 23 23 U C6 C 13 143.636 0.01 . . . . . . . 23 U C6 . 52215 3 309 . 1 . 1 23 23 U N1 N 15 143.687 0.00 . . . . . . . 23 U N1 . 52215 3 310 . 1 . 1 24 24 A H1' H 1 5.863 0.01 . . . . . . . 24 A H1' . 52215 3 311 . 1 . 1 24 24 A H2' H 1 4.705 0.01 . . . . . . . 24 A H2' . 52215 3 312 . 1 . 1 24 24 A H3' H 1 4.682 0.01 . . . . . . . 24 A H3' . 52215 3 313 . 1 . 1 24 24 A H4' H 1 4.409 0.01 . . . . . . . 24 A H4' . 52215 3 314 . 1 . 1 24 24 A H5' H 1 4.154 0.00 . . . . . . . 24 A H5' . 52215 3 315 . 1 . 1 24 24 A H5'' H 1 4.054 0.00 . . . . . . . 24 A H5'' . 52215 3 316 . 1 . 1 24 24 A H8 H 1 8.190 0.01 . . . . . . . 24 A H8 . 52215 3 317 . 1 . 1 24 24 A C1' C 13 90.154 0.01 . . . . . . . 24 A C1' . 52215 3 318 . 1 . 1 24 24 A C2' C 13 76.385 0.01 . . . . . . . 24 A C2' . 52215 3 319 . 1 . 1 24 24 A C3' C 13 77.184 0.00 . . . . . . . 24 A C3' . 52215 3 320 . 1 . 1 24 24 A C4' C 13 85.376 0.00 . . . . . . . 24 A C4' . 52215 3 321 . 1 . 1 24 24 A C5' C 13 67.862 0.00 . . . . . . . 24 A C5' . 52215 3 322 . 1 . 1 24 24 A C8 C 13 142.068 0.03 . . . . . . . 24 A C8 . 52215 3 323 . 1 . 1 24 24 A N9 N 15 168.475 0.04 . . . . . . . 24 A N9 . 52215 3 324 . 1 . 1 25 25 C H1' H 1 5.720 0.01 . . . . . . . 25 C H1' . 52215 3 325 . 1 . 1 25 25 C H2' H 1 4.232 0.01 . . . . . . . 25 C H2' . 52215 3 326 . 1 . 1 25 25 C H3' H 1 4.573 0.00 . . . . . . . 25 C H3' . 52215 3 327 . 1 . 1 25 25 C H4' H 1 4.272 0.00 . . . . . . . 25 C H4' . 52215 3 328 . 1 . 1 25 25 C H5 H 1 5.817 0.01 . . . . . . . 25 C H5 . 52215 3 329 . 1 . 1 25 25 C H5' H 1 4.029 0.01 . . . . . . . 25 C H5' . 52215 3 330 . 1 . 1 25 25 C H5'' H 1 4.025 0.00 . . . . . . . 25 C H5'' . 52215 3 331 . 1 . 1 25 25 C H6 H 1 7.578 0.01 . . . . . . . 25 C H6 . 52215 3 332 . 1 . 1 25 25 C C1' C 13 91.734 0.04 . . . . . . . 25 C C1' . 52215 3 333 . 1 . 1 25 25 C C2' C 13 75.891 0.06 . . . . . . . 25 C C2' . 52215 3 334 . 1 . 1 25 25 C C3' C 13 76.528 0.03 . . . . . . . 25 C C3' . 52215 3 335 . 1 . 1 25 25 C C4' C 13 84.411 0.00 . . . . . . . 25 C C4' . 52215 3 336 . 1 . 1 25 25 C C5' C 13 67.474 0.00 . . . . . . . 25 C C5' . 52215 3 337 . 1 . 1 25 25 C C6 C 13 143.536 0.01 . . . . . . . 25 C C6 . 52215 3 338 . 1 . 1 25 25 C N1 N 15 151.230 0.00 . . . . . . . 25 C N1 . 52215 3 339 . 1 . 1 26 26 G H1' H 1 5.769 0.00 . . . . . . . 26 G H1' . 52215 3 340 . 1 . 1 26 26 G H2' H 1 4.759 0.00 . . . . . . . 26 G H2' . 52215 3 341 . 1 . 1 26 26 G H3' H 1 4.820 0.00 . . . . . . . 26 G H3' . 52215 3 342 . 1 . 1 26 26 G H4' H 1 4.472 0.00 . . . . . . . 26 G H4' . 52215 3 343 . 1 . 1 26 26 G H5' H 1 4.217 0.00 . . . . . . . 26 G H5' . 52215 3 344 . 1 . 1 26 26 G H5'' H 1 4.189 0.00 . . . . . . . 26 G H5'' . 52215 3 345 . 1 . 1 26 26 G H8 H 1 7.906 0.01 . . . . . . . 26 G H8 . 52215 3 346 . 1 . 1 26 26 G C1' C 13 90.381 0.01 . . . . . . . 26 G C1' . 52215 3 347 . 1 . 1 26 26 G C2' C 13 75.506 0.03 . . . . . . . 26 G C2' . 52215 3 348 . 1 . 1 26 26 G C3' C 13 76.950 0.05 . . . . . . . 26 G C3' . 52215 3 349 . 1 . 1 26 26 G C4' C 13 85.004 0.05 . . . . . . . 26 G C4' . 52215 3 350 . 1 . 1 26 26 G C5' C 13 68.090 0.00 . . . . . . . 26 G C5' . 52215 3 351 . 1 . 1 26 26 G C8 C 13 140.132 0.01 . . . . . . . 26 G C8 . 52215 3 352 . 1 . 1 26 26 G N9 N 15 167.714 0.00 . . . . . . . 26 G N9 . 52215 3 353 . 1 . 1 27 27 A H1' H 1 5.937 0.01 . . . . . . . 27 A H1' . 52215 3 354 . 1 . 1 27 27 A H2 H 1 7.728 0.01 . . . . . . . 27 A H2 . 52215 3 355 . 1 . 1 27 27 A H2' H 1 4.746 0.00 . . . . . . . 27 A H2' . 52215 3 356 . 1 . 1 27 27 A H3' H 1 4.694 0.00 . . . . . . . 27 A H3' . 52215 3 357 . 1 . 1 27 27 A H4' H 1 4.540 0.00 . . . . . . . 27 A H4' . 52215 3 358 . 1 . 1 27 27 A H5' H 1 4.337 0.00 . . . . . . . 27 A H5' . 52215 3 359 . 1 . 1 27 27 A H5'' H 1 4.236 0.00 . . . . . . . 27 A H5'' . 52215 3 360 . 1 . 1 27 27 A H8 H 1 8.259 0.01 . . . . . . . 27 A H8 . 52215 3 361 . 1 . 1 27 27 A C1' C 13 90.876 0.02 . . . . . . . 27 A C1' . 52215 3 362 . 1 . 1 27 27 A C2 C 13 154.547 0.00 . . . . . . . 27 A C2 . 52215 3 363 . 1 . 1 27 27 A C2' C 13 76.207 0.08 . . . . . . . 27 A C2' . 52215 3 364 . 1 . 1 27 27 A C4' C 13 84.742 0.00 . . . . . . . 27 A C4' . 52215 3 365 . 1 . 1 27 27 A C5' C 13 67.701 0.00 . . . . . . . 27 A C5' . 52215 3 366 . 1 . 1 27 27 A C8 C 13 141.457 0.02 . . . . . . . 27 A C8 . 52215 3 367 . 1 . 1 27 27 A N9 N 15 168.891 0.09 . . . . . . . 27 A N9 . 52215 3 368 . 1 . 1 28 28 U H1' H 1 5.637 0.01 . . . . . . . 28 U H1' . 52215 3 369 . 1 . 1 28 28 U H2' H 1 4.295 0.01 . . . . . . . 28 U H2' . 52215 3 370 . 1 . 1 28 28 U H3' H 1 4.565 0.00 . . . . . . . 28 U H3' . 52215 3 371 . 1 . 1 28 28 U H4' H 1 4.476 0.00 . . . . . . . 28 U H4' . 52215 3 372 . 1 . 1 28 28 U H5 H 1 5.657 0.00 . . . . . . . 28 U H5 . 52215 3 373 . 1 . 1 28 28 U H5' H 1 4.374 0.00 . . . . . . . 28 U H5' . 52215 3 374 . 1 . 1 28 28 U H5'' H 1 4.154 0.00 . . . . . . . 28 U H5'' . 52215 3 375 . 1 . 1 28 28 U H6 H 1 7.772 0.00 . . . . . . . 28 U H6 . 52215 3 376 . 1 . 1 28 28 U C1' C 13 92.403 0.04 . . . . . . . 28 U C1' . 52215 3 377 . 1 . 1 28 28 U C2' C 13 75.416 0.06 . . . . . . . 28 U C2' . 52215 3 378 . 1 . 1 28 28 U C3' C 13 74.837 0.00 . . . . . . . 28 U C3' . 52215 3 379 . 1 . 1 28 28 U C4' C 13 83.867 0.00 . . . . . . . 28 U C4' . 52215 3 380 . 1 . 1 28 28 U C5' C 13 66.471 0.01 . . . . . . . 28 U C5' . 52215 3 381 . 1 . 1 28 28 U C6 C 13 142.671 0.05 . . . . . . . 28 U C6 . 52215 3 382 . 1 . 1 28 28 U N1 N 15 144.781 0.01 . . . . . . . 28 U N1 . 52215 3 383 . 1 . 1 29 29 C H1' H 1 5.543 0.01 . . . . . . . 29 C H1' . 52215 3 384 . 1 . 1 29 29 C H2' H 1 4.551 0.00 . . . . . . . 29 C H2' . 52215 3 385 . 1 . 1 29 29 C H3' H 1 4.551 0.00 . . . . . . . 29 C H3' . 52215 3 386 . 1 . 1 29 29 C H4' H 1 4.410 0.00 . . . . . . . 29 C H4' . 52215 3 387 . 1 . 1 29 29 C H5 H 1 5.759 0.01 . . . . . . . 29 C H5 . 52215 3 388 . 1 . 1 29 29 C H5' H 1 4.451 0.00 . . . . . . . 29 C H5' . 52215 3 389 . 1 . 1 29 29 C H5'' H 1 4.165 0.00 . . . . . . . 29 C H5'' . 52215 3 390 . 1 . 1 29 29 C H6 H 1 7.910 0.01 . . . . . . . 29 C H6 . 52215 3 391 . 1 . 1 29 29 C C1' C 13 93.471 0.02 . . . . . . . 29 C C1' . 52215 3 392 . 1 . 1 29 29 C C6 C 13 142.236 0.05 . . . . . . . 29 C C6 . 52215 3 393 . 1 . 1 29 29 C N1 N 15 151.267 0.02 . . . . . . . 29 C N1 . 52215 3 394 . 1 . 1 30 30 G H1 H 1 11.855 0.00 . . . . . . . 30 G H1 . 52215 3 395 . 1 . 1 30 30 G H1' H 1 5.608 0.00 . . . . . . . 30 G H1' . 52215 3 396 . 1 . 1 30 30 G H2' H 1 4.620 0.00 . . . . . . . 30 G H2' . 52215 3 397 . 1 . 1 30 30 G H3' H 1 4.485 0.00 . . . . . . . 30 G H3' . 52215 3 398 . 1 . 1 30 30 G H4' H 1 4.512 0.00 . . . . . . . 30 G H4' . 52215 3 399 . 1 . 1 30 30 G H5' H 1 4.410 0.00 . . . . . . . 30 G H5' . 52215 3 400 . 1 . 1 30 30 G H5'' H 1 4.141 0.01 . . . . . . . 30 G H5'' . 52215 3 401 . 1 . 1 30 30 G H8 H 1 7.485 0.00 . . . . . . . 30 G H8 . 52215 3 402 . 1 . 1 30 30 G C1' C 13 92.958 0.03 . . . . . . . 30 G C1' . 52215 3 403 . 1 . 1 30 30 G C2' C 13 75.355 0.07 . . . . . . . 30 G C2' . 52215 3 404 . 1 . 1 30 30 G C3' C 13 73.504 0.00 . . . . . . . 30 G C3' . 52215 3 405 . 1 . 1 30 30 G C4' C 13 82.139 0.00 . . . . . . . 30 G C4' . 52215 3 406 . 1 . 1 30 30 G C5' C 13 66.476 0.00 . . . . . . . 30 G C5' . 52215 3 407 . 1 . 1 30 30 G C8 C 13 136.477 0.02 . . . . . . . 30 G C8 . 52215 3 408 . 1 . 1 30 30 G N1 N 15 146.136 0.00 . . . . . . . 30 G N1 . 52215 3 409 . 1 . 1 30 30 G N9 N 15 168.858 0.00 . . . . . . . 30 G N9 . 52215 3 410 . 1 . 1 31 31 A H1' H 1 5.909 0.00 . . . . . . . 31 A H1' . 52215 3 411 . 1 . 1 31 31 A H2 H 1 7.373 0.00 . . . . . . . 31 A H2 . 52215 3 412 . 1 . 1 31 31 A H2' H 1 4.687 0.00 . . . . . . . 31 A H2' . 52215 3 413 . 1 . 1 31 31 A H3' H 1 4.615 0.01 . . . . . . . 31 A H3' . 52215 3 414 . 1 . 1 31 31 A H4' H 1 4.479 0.01 . . . . . . . 31 A H4' . 52215 3 415 . 1 . 1 31 31 A H5' H 1 4.394 0.00 . . . . . . . 31 A H5' . 52215 3 416 . 1 . 1 31 31 A H5'' H 1 4.128 0.00 . . . . . . . 31 A H5'' . 52215 3 417 . 1 . 1 31 31 A H8 H 1 7.753 0.00 . . . . . . . 31 A H8 . 52215 3 418 . 1 . 1 31 31 A C1' C 13 92.852 0.02 . . . . . . . 31 A C1' . 52215 3 419 . 1 . 1 31 31 A C2 C 13 153.234 0.00 . . . . . . . 31 A C2 . 52215 3 420 . 1 . 1 31 31 A C2' C 13 75.645 0.00 . . . . . . . 31 A C2' . 52215 3 421 . 1 . 1 31 31 A C3' C 13 72.742 0.00 . . . . . . . 31 A C3' . 52215 3 422 . 1 . 1 31 31 A C4' C 13 82.004 0.00 . . . . . . . 31 A C4' . 52215 3 423 . 1 . 1 31 31 A C8 C 13 139.441 0.08 . . . . . . . 31 A C8 . 52215 3 424 . 1 . 1 31 31 A N9 N 15 170.748 0.08 . . . . . . . 31 A N9 . 52215 3 425 . 1 . 1 32 32 G H1 H 1 13.520 0.00 . . . . . . . 32 G H1 . 52215 3 426 . 1 . 1 32 32 G H1' H 1 5.566 0.00 . . . . . . . 32 G H1' . 52215 3 427 . 1 . 1 32 32 G H2' H 1 4.393 0.00 . . . . . . . 32 G H2' . 52215 3 428 . 1 . 1 32 32 G H3' H 1 4.338 0.00 . . . . . . . 32 G H3' . 52215 3 429 . 1 . 1 32 32 G H4' H 1 4.503 0.00 . . . . . . . 32 G H4' . 52215 3 430 . 1 . 1 32 32 G H5' H 1 4.437 0.00 . . . . . . . 32 G H5' . 52215 3 431 . 1 . 1 32 32 G H5'' H 1 4.002 0.00 . . . . . . . 32 G H5'' . 52215 3 432 . 1 . 1 32 32 G H8 H 1 7.103 0.01 . . . . . . . 32 G H8 . 52215 3 433 . 1 . 1 32 32 G C1' C 13 93.040 0.02 . . . . . . . 32 G C1' . 52215 3 434 . 1 . 1 32 32 G C2' C 13 75.256 0.03 . . . . . . . 32 G C2' . 52215 3 435 . 1 . 1 32 32 G C3' C 13 73.284 0.02 . . . . . . . 32 G C3' . 52215 3 436 . 1 . 1 32 32 G C4' C 13 82.152 0.00 . . . . . . . 32 G C4' . 52215 3 437 . 1 . 1 32 32 G C8 C 13 136.084 0.06 . . . . . . . 32 G C8 . 52215 3 438 . 1 . 1 32 32 G N1 N 15 147.640 0.00 . . . . . . . 32 G N1 . 52215 3 439 . 1 . 1 32 32 G N9 N 15 169.116 0.00 . . . . . . . 32 G N9 . 52215 3 440 . 1 . 1 33 33 U H1' H 1 5.527 0.00 . . . . . . . 33 U H1' . 52215 3 441 . 1 . 1 33 33 U H2' H 1 4.583 0.00 . . . . . . . 33 U H2' . 52215 3 442 . 1 . 1 33 33 U H3 H 1 13.716 0.00 . . . . . . . 33 U H3 . 52215 3 443 . 1 . 1 33 33 U H3' H 1 4.496 0.00 . . . . . . . 33 U H3' . 52215 3 444 . 1 . 1 33 33 U H5 H 1 4.933 0.01 . . . . . . . 33 U H5 . 52215 3 445 . 1 . 1 33 33 U H5'' H 1 4.071 0.00 . . . . . . . 33 U H5'' . 52215 3 446 . 1 . 1 33 33 U H6 H 1 7.748 0.03 . . . . . . . 33 U H6 . 52215 3 447 . 1 . 1 33 33 U C1' C 13 93.442 0.02 . . . . . . . 33 U C1' . 52215 3 448 . 1 . 1 33 33 U C2' C 13 75.208 0.02 . . . . . . . 33 U C2' . 52215 3 449 . 1 . 1 33 33 U C3' C 13 72.272 0.00 . . . . . . . 33 U C3' . 52215 3 450 . 1 . 1 33 33 U C5' C 13 64.497 0.00 . . . . . . . 33 U C5' . 52215 3 451 . 1 . 1 33 33 U C6 C 13 141.462 0.09 . . . . . . . 33 U C6 . 52215 3 452 . 1 . 1 33 33 U N1 N 15 146.153 0.00 . . . . . . . 33 U N1 . 52215 3 453 . 1 . 1 33 33 U N3 N 15 161.407 0.00 . . . . . . . 33 U N3 . 52215 3 454 . 1 . 1 34 34 G H1 H 1 12.710 0.00 . . . . . . . 34 G H1 . 52215 3 455 . 1 . 1 34 34 G H1' H 1 5.788 0.01 . . . . . . . 34 G H1' . 52215 3 456 . 1 . 1 34 34 G H2' H 1 4.308 0.01 . . . . . . . 34 G H2' . 52215 3 457 . 1 . 1 34 34 G H3' H 1 4.438 0.00 . . . . . . . 34 G H3' . 52215 3 458 . 1 . 1 34 34 G H5'' H 1 4.099 0.00 . . . . . . . 34 G H5'' . 52215 3 459 . 1 . 1 34 34 G H8 H 1 7.645 0.00 . . . . . . . 34 G H8 . 52215 3 460 . 1 . 1 34 34 G C1' C 13 92.355 0.04 . . . . . . . 34 G C1' . 52215 3 461 . 1 . 1 34 34 G C2' C 13 75.885 0.00 . . . . . . . 34 G C2' . 52215 3 462 . 1 . 1 34 34 G C3' C 13 73.210 0.00 . . . . . . . 34 G C3' . 52215 3 463 . 1 . 1 34 34 G C4' C 13 82.129 0.00 . . . . . . . 34 G C4' . 52215 3 464 . 1 . 1 34 34 G C8 C 13 136.591 0.01 . . . . . . . 34 G C8 . 52215 3 465 . 1 . 1 34 34 G N1 N 15 148.263 0.00 . . . . . . . 34 G N1 . 52215 3 466 . 1 . 1 34 34 G N9 N 15 170.264 0.00 . . . . . . . 34 G N9 . 52215 3 467 . 1 . 1 35 35 U H1' H 1 5.593 0.01 . . . . . . . 35 U H1' . 52215 3 468 . 1 . 1 35 35 U H2' H 1 4.326 0.01 . . . . . . . 35 U H2' . 52215 3 469 . 1 . 1 35 35 U H3' H 1 4.477 0.00 . . . . . . . 35 U H3' . 52215 3 470 . 1 . 1 35 35 U H4' H 1 4.382 0.03 . . . . . . . 35 U H4' . 52215 3 471 . 1 . 1 35 35 U H5 H 1 5.117 0.01 . . . . . . . 35 U H5 . 52215 3 472 . 1 . 1 35 35 U H5' H 1 4.405 0.00 . . . . . . . 35 U H5' . 52215 3 473 . 1 . 1 35 35 U H5'' H 1 4.057 0.01 . . . . . . . 35 U H5'' . 52215 3 474 . 1 . 1 35 35 U H6 H 1 7.453 0.02 . . . . . . . 35 U H6 . 52215 3 475 . 1 . 1 35 35 U C1' C 13 92.739 0.05 . . . . . . . 35 U C1' . 52215 3 476 . 1 . 1 35 35 U C2' C 13 75.581 0.04 . . . . . . . 35 U C2' . 52215 3 477 . 1 . 1 35 35 U C3' C 13 73.995 0.01 . . . . . . . 35 U C3' . 52215 3 478 . 1 . 1 35 35 U C4' C 13 82.299 0.00 . . . . . . . 35 U C4' . 52215 3 479 . 1 . 1 35 35 U C5' C 13 65.928 0.01 . . . . . . . 35 U C5' . 52215 3 480 . 1 . 1 35 35 U C6 C 13 142.060 0.06 . . . . . . . 35 U C6 . 52215 3 481 . 1 . 1 35 35 U N1 N 15 145.412 0.01 . . . . . . . 35 U N1 . 52215 3 482 . 1 . 1 36 36 A H1' H 1 5.940 0.00 . . . . . . . 36 A H1' . 52215 3 483 . 1 . 1 36 36 A H2' H 1 4.596 0.00 . . . . . . . 36 A H2' . 52215 3 484 . 1 . 1 36 36 A H3' H 1 4.679 0.00 . . . . . . . 36 A H3' . 52215 3 485 . 1 . 1 36 36 A H4' H 1 4.507 0.01 . . . . . . . 36 A H4' . 52215 3 486 . 1 . 1 36 36 A H5' H 1 4.367 0.00 . . . . . . . 36 A H5' . 52215 3 487 . 1 . 1 36 36 A H5'' H 1 4.163 0.01 . . . . . . . 36 A H5'' . 52215 3 488 . 1 . 1 36 36 A H8 H 1 8.139 0.01 . . . . . . . 36 A H8 . 52215 3 489 . 1 . 1 36 36 A C1' C 13 90.815 0.09 . . . . . . . 36 A C1' . 52215 3 490 . 1 . 1 36 36 A C2' C 13 75.987 0.00 . . . . . . . 36 A C2' . 52215 3 491 . 1 . 1 36 36 A C3' C 13 75.098 0.00 . . . . . . . 36 A C3' . 52215 3 492 . 1 . 1 36 36 A C4' C 13 84.413 0.00 . . . . . . . 36 A C4' . 52215 3 493 . 1 . 1 36 36 A C5' C 13 65.679 0.02 . . . . . . . 36 A C5' . 52215 3 494 . 1 . 1 36 36 A C8 C 13 141.005 0.06 . . . . . . . 36 A C8 . 52215 3 495 . 1 . 1 36 36 A N9 N 15 168.663 0.17 . . . . . . . 36 A N9 . 52215 3 496 . 1 . 1 37 37 C H1' H 1 5.580 0.01 . . . . . . . 37 C H1' . 52215 3 497 . 1 . 1 37 37 C H2' H 1 4.458 0.01 . . . . . . . 37 C H2' . 52215 3 498 . 1 . 1 37 37 C H3' H 1 4.530 0.00 . . . . . . . 37 C H3' . 52215 3 499 . 1 . 1 37 37 C H5 H 1 5.741 0.00 . . . . . . . 37 C H5 . 52215 3 500 . 1 . 1 37 37 C H5' H 1 4.367 0.02 . . . . . . . 37 C H5' . 52215 3 501 . 1 . 1 37 37 C H5'' H 1 4.159 0.00 . . . . . . . 37 C H5'' . 52215 3 502 . 1 . 1 37 37 C H6 H 1 7.690 0.02 . . . . . . . 37 C H6 . 52215 3 503 . 1 . 1 37 37 C C1' C 13 92.387 0.07 . . . . . . . 37 C C1' . 52215 3 504 . 1 . 1 37 37 C C2' C 13 74.882 0.04 . . . . . . . 37 C C2' . 52215 3 505 . 1 . 1 37 37 C C3' C 13 75.545 0.00 . . . . . . . 37 C C3' . 52215 3 506 . 1 . 1 37 37 C C5' C 13 66.659 0.01 . . . . . . . 37 C C5' . 52215 3 507 . 1 . 1 37 37 C C6 C 13 142.298 0.04 . . . . . . . 37 C C6 . 52215 3 508 . 1 . 1 37 37 C N1 N 15 150.243 0.01 . . . . . . . 37 C N1 . 52215 3 509 . 1 . 1 38 38 A H1' H 1 5.939 0.01 . . . . . . . 38 A H1' . 52215 3 510 . 1 . 1 38 38 A H2' H 1 4.714 0.01 . . . . . . . 38 A H2' . 52215 3 511 . 1 . 1 38 38 A H3' H 1 4.521 0.01 . . . . . . . 38 A H3' . 52215 3 512 . 1 . 1 38 38 A H4' H 1 4.535 0.00 . . . . . . . 38 A H4' . 52215 3 513 . 1 . 1 38 38 A H5' H 1 4.400 0.00 . . . . . . . 38 A H5' . 52215 3 514 . 1 . 1 38 38 A H5'' H 1 4.251 0.01 . . . . . . . 38 A H5'' . 52215 3 515 . 1 . 1 38 38 A H8 H 1 8.228 0.02 . . . . . . . 38 A H6 . 52215 3 516 . 1 . 1 38 38 A C1' C 13 93.069 0.04 . . . . . . . 38 A C1' . 52215 3 517 . 1 . 1 38 38 A C2' C 13 75.650 0.03 . . . . . . . 38 A C2' . 52215 3 518 . 1 . 1 38 38 A C3' C 13 73.850 0.00 . . . . . . . 38 A C3' . 52215 3 519 . 1 . 1 38 38 A C4' C 13 84.742 0.00 . . . . . . . 38 A C4' . 52215 3 520 . 1 . 1 38 38 A C5' C 13 67.181 0.01 . . . . . . . 38 A C5' . 52215 3 521 . 1 . 1 38 38 A C8 C 13 142.301 0.03 . . . . . . . 38 A C6 . 52215 3 522 . 1 . 1 38 38 A N1 N 15 175.218 0.00 . . . . . . . 38 A N1 . 52215 3 523 . 1 . 1 39 39 G H1 H 1 13.247 0.00 . . . . . . . 39 G H1 . 52215 3 524 . 1 . 1 39 39 G H1' H 1 5.418 0.01 . . . . . . . 39 G H1' . 52215 3 525 . 1 . 1 39 39 G H2' H 1 4.409 0.01 . . . . . . . 39 G H2' . 52215 3 526 . 1 . 1 39 39 G H3' H 1 4.405 0.00 . . . . . . . 39 G H3' . 52215 3 527 . 1 . 1 39 39 G H5'' H 1 4.069 0.00 . . . . . . . 39 G H5'' . 52215 3 528 . 1 . 1 39 39 G H8 H 1 7.161 0.00 . . . . . . . 39 G H8 . 52215 3 529 . 1 . 1 39 39 G C1' C 13 92.793 0.05 . . . . . . . 39 G C1' . 52215 3 530 . 1 . 1 39 39 G C2' C 13 75.029 0.01 . . . . . . . 39 G C2' . 52215 3 531 . 1 . 1 39 39 G C3' C 13 72.854 0.00 . . . . . . . 39 G C3' . 52215 3 532 . 1 . 1 39 39 G C4' C 13 82.185 0.00 . . . . . . . 39 G C4' . 52215 3 533 . 1 . 1 39 39 G C8 C 13 136.052 0.05 . . . . . . . 39 G C8 . 52215 3 534 . 1 . 1 39 39 G N1 N 15 148.625 0.00 . . . . . . . 39 G N1 . 52215 3 535 . 1 . 1 39 39 G N9 N 15 169.358 0.00 . . . . . . . 39 G N9 . 52215 3 536 . 1 . 1 40 40 U H1' H 1 5.510 0.01 . . . . . . . 40 U H1' . 52215 3 537 . 1 . 1 40 40 U H2' H 1 4.600 0.01 . . . . . . . 40 U H2' . 52215 3 538 . 1 . 1 40 40 U H3 H 1 13.485 0.00 . . . . . . . 40 U H3 . 52215 3 539 . 1 . 1 40 40 U H3' H 1 4.501 0.01 . . . . . . . 40 U H3' . 52215 3 540 . 1 . 1 40 40 U H4' H 1 4.406 0.00 . . . . . . . 40 U H4' . 52215 3 541 . 1 . 1 40 40 U H5 H 1 5.016 0.00 . . . . . . . 40 U H5 . 52215 3 542 . 1 . 1 40 40 U H5' H 1 4.595 0.00 . . . . . . . 40 U H5' . 52215 3 543 . 1 . 1 40 40 U H5'' H 1 4.069 0.00 . . . . . . . 40 U H5'' . 52215 3 544 . 1 . 1 40 40 U H6 H 1 7.596 0.01 . . . . . . . 40 U H6 . 52215 3 545 . 1 . 1 40 40 U C1' C 13 93.519 0.03 . . . . . . . 40 U C1' . 52215 3 546 . 1 . 1 40 40 U C2' C 13 75.235 0.08 . . . . . . . 40 U C2' . 52215 3 547 . 1 . 1 40 40 U C3' C 13 72.261 0.02 . . . . . . . 40 U C3' . 52215 3 548 . 1 . 1 40 40 U C4' C 13 81.939 0.00 . . . . . . . 40 U C4' . 52215 3 549 . 1 . 1 40 40 U C5' C 13 64.501 0.00 . . . . . . . 40 U C5' . 52215 3 550 . 1 . 1 40 40 U C6 C 13 141.086 0.04 . . . . . . . 40 U C6 . 52215 3 551 . 1 . 1 40 40 U N1 N 15 145.699 0.00 . . . . . . . 40 U N1 . 52215 3 552 . 1 . 1 40 40 U N3 N 15 161.850 0.00 . . . . . . . 40 U N3 . 52215 3 553 . 1 . 1 41 41 G H1 H 1 11.620 0.00 . . . . . . . 41 G H1 . 52215 3 554 . 1 . 1 41 41 G H1' H 1 5.729 0.01 . . . . . . . 41 G H1' . 52215 3 555 . 1 . 1 41 41 G H2' H 1 4.519 0.04 . . . . . . . 41 G H2' . 52215 3 556 . 1 . 1 41 41 G H3' H 1 4.590 0.00 . . . . . . . 41 G H3' . 52215 3 557 . 1 . 1 41 41 G H4' H 1 4.400 0.00 . . . . . . . 41 G H4' . 52215 3 558 . 1 . 1 41 41 G H5' H 1 4.455 0.00 . . . . . . . 41 G H5' . 52215 3 559 . 1 . 1 41 41 G H5'' H 1 4.143 0.00 . . . . . . . 41 G H5'' . 52215 3 560 . 1 . 1 41 41 G H8 H 1 7.628 0.00 . . . . . . . 41 G H8 . 52215 3 561 . 1 . 1 41 41 G C1' C 13 92.515 0.02 . . . . . . . 41 G C1' . 52215 3 562 . 1 . 1 41 41 G C2' C 13 75.503 0.04 . . . . . . . 41 G C2' . 52215 3 563 . 1 . 1 41 41 G C3' C 13 73.513 0.06 . . . . . . . 41 G C3' . 52215 3 564 . 1 . 1 41 41 G C4' C 13 81.935 0.00 . . . . . . . 41 G C4' . 52215 3 565 . 1 . 1 41 41 G C5' C 13 66.163 0.01 . . . . . . . 41 G C5' . 52215 3 566 . 1 . 1 41 41 G C8 C 13 136.321 0.04 . . . . . . . 41 G C8 . 52215 3 567 . 1 . 1 41 41 G N1 N 15 146.251 0.00 . . . . . . . 41 G N1 . 52215 3 568 . 1 . 1 41 41 G N9 N 15 169.233 0.00 . . . . . . . 41 G N9 . 52215 3 569 . 1 . 1 42 42 A H1' H 1 5.810 0.00 . . . . . . . 42 A H1' . 52215 3 570 . 1 . 1 42 42 A H2 H 1 7.061 0.00 . . . . . . . 42 A H2 . 52215 3 571 . 1 . 1 42 42 A H2' H 1 4.549 0.00 . . . . . . . 42 A H2' . 52215 3 572 . 1 . 1 42 42 A H3' H 1 4.643 0.00 . . . . . . . 42 A H3' . 52215 3 573 . 1 . 1 42 42 A H4' H 1 4.479 0.00 . . . . . . . 42 A H4' . 52215 3 574 . 1 . 1 42 42 A H5' H 1 4.546 0.00 . . . . . . . 42 A H5' . 52215 3 575 . 1 . 1 42 42 A H5'' H 1 4.149 0.00 . . . . . . . 42 A H5'' . 52215 3 576 . 1 . 1 42 42 A H8 H 1 7.764 0.01 . . . . . . . 42 A H8 . 52215 3 577 . 1 . 1 42 42 A C1' C 13 92.955 0.04 . . . . . . . 42 A C1' . 52215 3 578 . 1 . 1 42 42 A C2 C 13 152.963 0.00 . . . . . . . 42 A C2 . 52215 3 579 . 1 . 1 42 42 A C2' C 13 75.563 0.01 . . . . . . . 42 A C2' . 52215 3 580 . 1 . 1 42 42 A C3' C 13 72.930 0.01 . . . . . . . 42 A C3' . 52215 3 581 . 1 . 1 42 42 A C4' C 13 82.035 0.00 . . . . . . . 42 A C4' . 52215 3 582 . 1 . 1 42 42 A C5' C 13 65.348 0.01 . . . . . . . 42 A C5' . 52215 3 583 . 1 . 1 42 42 A C8 C 13 139.549 0.08 . . . . . . . 42 A C8 . 52215 3 584 . 1 . 1 42 42 A N9 N 15 170.241 0.03 . . . . . . . 42 A N9 . 52215 3 585 . 1 . 1 43 43 A H1' H 1 5.874 0.00 . . . . . . . 43 A H1' . 52215 3 586 . 1 . 1 43 43 A H2 H 1 7.769 0.00 . . . . . . . 43 A H2 . 52215 3 587 . 1 . 1 43 43 A H2' H 1 4.479 0.00 . . . . . . . 43 A H2' . 52215 3 588 . 1 . 1 43 43 A H3' H 1 4.553 0.00 . . . . . . . 43 A H3' . 52215 3 589 . 1 . 1 43 43 A H4' H 1 4.336 0.00 . . . . . . . 43 A H4' . 52215 3 590 . 1 . 1 43 43 A H5' H 1 4.552 0.00 . . . . . . . 43 A H5' . 52215 3 591 . 1 . 1 43 43 A H5'' H 1 4.108 0.00 . . . . . . . 43 A H5'' . 52215 3 592 . 1 . 1 43 43 A H8 H 1 7.761 0.01 . . . . . . . 43 A H8 . 52215 3 593 . 1 . 1 43 43 A C1' C 13 92.768 0.03 . . . . . . . 43 A C1' . 52215 3 594 . 1 . 1 43 43 A C2 C 13 153.950 0.00 . . . . . . . 43 A C2 . 52215 3 595 . 1 . 1 43 43 A C2' C 13 75.555 0.02 . . . . . . . 43 A C2' . 52215 3 596 . 1 . 1 43 43 A C3' C 13 72.695 0.00 . . . . . . . 43 A C3' . 52215 3 597 . 1 . 1 43 43 A C4' C 13 82.006 0.00 . . . . . . . 43 A C4' . 52215 3 598 . 1 . 1 43 43 A C5' C 13 64.979 0.00 . . . . . . . 43 A C5' . 52215 3 599 . 1 . 1 43 43 A C8 C 13 139.006 0.05 . . . . . . . 43 A C8 . 52215 3 600 . 1 . 1 43 43 A N9 N 15 170.857 0.02 . . . . . . . 43 A N9 . 52215 3 601 . 1 . 1 44 44 C H1' H 1 5.367 0.00 . . . . . . . 44 C H1' . 52215 3 602 . 1 . 1 44 44 C H2' H 1 4.058 0.01 . . . . . . . 44 C H2' . 52215 3 603 . 1 . 1 44 44 C H3' H 1 4.336 0.00 . . . . . . . 44 C H3' . 52215 3 604 . 1 . 1 44 44 C H4' H 1 4.551 0.01 . . . . . . . 44 C H4' . 52215 3 605 . 1 . 1 44 44 C H5 H 1 5.161 0.00 . . . . . . . 44 C H5 . 52215 3 606 . 1 . 1 44 44 C H5' H 1 4.473 0.01 . . . . . . . 44 C H5' . 52215 3 607 . 1 . 1 44 44 C H5'' H 1 4.002 0.00 . . . . . . . 44 C H5'' . 52215 3 608 . 1 . 1 44 44 C H6 H 1 7.405 0.01 . . . . . . . 44 C H6 . 52215 3 609 . 1 . 1 44 44 C C1' C 13 94.213 0.02 . . . . . . . 44 C C1' . 52215 3 610 . 1 . 1 44 44 C C2' C 13 75.782 0.01 . . . . . . . 44 C C2' . 52215 3 611 . 1 . 1 44 44 C C3' C 13 72.331 0.01 . . . . . . . 44 C C3' . 52215 3 612 . 1 . 1 44 44 C C4' C 13 82.023 0.00 . . . . . . . 44 C C4' . 52215 3 613 . 1 . 1 44 44 C C5' C 13 64.622 0.02 . . . . . . . 44 C C5' . 52215 3 614 . 1 . 1 44 44 C C6 C 13 140.778 0.02 . . . . . . . 44 C C6 . 52215 3 615 . 1 . 1 44 44 C N1 N 15 151.285 0.00 . . . . . . . 44 C N1 . 52215 3 616 . 1 . 1 45 45 C H1' H 1 6.108 0.01 . . . . . . . 45 C H1' . 52215 3 617 . 1 . 1 45 45 C H2' H 1 4.621 0.00 . . . . . . . 45 C H2' . 52215 3 618 . 1 . 1 45 45 C H3' H 1 4.928 0.00 . . . . . . . 45 C H3' . 52215 3 619 . 1 . 1 45 45 C H4' H 1 4.406 0.00 . . . . . . . 45 C H4' . 52215 3 620 . 1 . 1 45 45 C H5 H 1 5.469 0.00 . . . . . . . 45 C H5 . 52215 3 621 . 1 . 1 45 45 C H5' H 1 4.485 0.00 . . . . . . . 45 C H5' . 52215 3 622 . 1 . 1 45 45 C H5'' H 1 4.087 0.01 . . . . . . . 45 C H5'' . 52215 3 623 . 1 . 1 45 45 C H6 H 1 7.451 0.01 . . . . . . . 45 C H6 . 52215 3 624 . 1 . 1 45 45 C C1' C 13 92.032 0.02 . . . . . . . 45 C C1' . 52215 3 625 . 1 . 1 45 45 C C2' C 13 85.131 0.01 . . . . . . . 45 C C2' . 52215 3 626 . 1 . 1 45 45 C C3' C 13 78.021 0.01 . . . . . . . 45 C C3' . 52215 3 627 . 1 . 1 45 45 C C4' C 13 85.376 0.00 . . . . . . . 45 C C4' . 52215 3 628 . 1 . 1 45 45 C C5' C 13 65.796 0.01 . . . . . . . 45 C C5' . 52215 3 629 . 1 . 1 45 45 C C6 C 13 141.844 0.01 . . . . . . . 45 C C6 . 52215 3 630 . 1 . 1 45 45 C N1 N 15 150.269 0.00 . . . . . . . 45 C N1 . 52215 3 stop_ save_