data_52045 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52045 _Entry.Title ; 1H, 13C, 15N and 31P chemical shift assignment of poly(UG) fold RNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-07-18 _Entry.Accession_date 2023-07-18 _Entry.Last_release_date 2023-07-18 _Entry.Original_release_date 2023-07-18 _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 Cristian Escobar . A. . 0000-0002-4607-2996 52045 2 Riley Petersen . J. . 0000-0003-3598-0507 52045 3 Marco Tonelli . . . . 52045 4 Samuel Butcher . E. . 0000-0001-6343-6643 52045 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 52045 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 194 52045 '15N chemical shifts' 72 52045 '1H chemical shifts' 222 52045 '31P chemical shifts' 23 52045 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-11-22 2023-07-18 update BMRB 'update entry citation' 52045 1 . . 2023-11-11 2023-07-18 original author 'original release' 52045 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52045 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37924862 _Citation.DOI 10.1016/j.jmb.2023.168340 _Citation.Full_citation . _Citation.Title ; Solution Structure of Poly(UG) RNA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 435 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 168340 _Citation.Page_last 168340 _Citation.Year 2023 _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 Cristian Escobar C. A. . . 52045 1 2 Riley Petersen R. J. . . 52045 1 3 Marco Tonelli M. . . . 52045 1 4 Lixin Fan L. . . . 52045 1 5 Katherine Henzler-Wildman K. A. . . 52045 1 6 Samuel Butcher S. E. . . 52045 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52045 _Assembly.ID 1 _Assembly.Name '(GU)12 RNA' _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 7750 _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 (GU)12 1 $entity_1 . . yes native no no . . . 52045 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52045 _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 ; GUGUGUGUGUGUGUGUGUGU GUGU ; _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 24 _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 7750 _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 . 52045 1 2 . U . 52045 1 3 . G . 52045 1 4 . U . 52045 1 5 . G . 52045 1 6 . U . 52045 1 7 . G . 52045 1 8 . U . 52045 1 9 . G . 52045 1 10 . U . 52045 1 11 . G . 52045 1 12 . U . 52045 1 13 . G . 52045 1 14 . U . 52045 1 15 . G . 52045 1 16 . U . 52045 1 17 . G . 52045 1 18 . U . 52045 1 19 . G . 52045 1 20 . U . 52045 1 21 . G . 52045 1 22 . U . 52045 1 23 . G . 52045 1 24 . U . 52045 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 52045 1 . U 2 2 52045 1 . G 3 3 52045 1 . U 4 4 52045 1 . G 5 5 52045 1 . U 6 6 52045 1 . G 7 7 52045 1 . U 8 8 52045 1 . G 9 9 52045 1 . U 10 10 52045 1 . G 11 11 52045 1 . U 12 12 52045 1 . G 13 13 52045 1 . U 14 14 52045 1 . G 15 15 52045 1 . U 16 16 52045 1 . G 17 17 52045 1 . U 18 18 52045 1 . G 19 19 52045 1 . U 20 20 52045 1 . G 21 21 52045 1 . U 22 22 52045 1 . G 23 23 52045 1 . U 24 24 52045 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 52045 _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 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 52045 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 52045 _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 . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . 'in vitro transcription' 52045 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52045 _Sample.ID 1 _Sample.Name '(GU)12, H2O' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 (GU)12 'natural abundance' . . 1 $entity_1 . . 400 . . uM . . . . 52045 1 2 D2O [U-2H] . . . . . . 10 . . % . . . . 52045 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 52045 1 4 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 52045 1 5 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52045 1 6 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 52045 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52045 _Sample.ID 2 _Sample.Name '(GU)12, 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 (GU)12 'natural abundance' . . 1 $entity_1 . . 400 . . uM . . . . 52045 2 2 D2O [U-2H] . . . . . . 100 . . % . . . . 52045 2 3 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 52045 2 4 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52045 2 5 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 52045 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 52045 _Sample.ID 3 _Sample.Name 'G-(GU)12, H2O' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 (GU)12 '[U-13C; U-15N]-Gua' . . 1 $entity_1 . . 350 . . uM . . . . 52045 3 2 D2O [U-2H] . . . . . . 10 . . % . . . . 52045 3 3 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 52045 3 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 52045 3 5 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52045 3 6 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52045 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 52045 _Sample.ID 4 _Sample.Name 'G-(GU)12, 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 (GU)12 '[U-13C; U-15N]-Gua' . . 1 $entity_1 . . 350 . . uM . . . . 52045 4 2 D2O [U-2H] . . . . . . 100 . . % . . . . 52045 4 3 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 52045 4 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52045 4 5 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52045 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 52045 _Sample.ID 5 _Sample.Name 'U-(GU)12, H2O' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 (GU)12 '[U-13C; U-15N]-Ura' . . 1 $entity_1 . . 200 . . uM . . . . 52045 5 2 D2O [U-2H] . . . . . . 10 . . % . . . . 52045 5 3 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 52045 5 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 52045 5 5 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52045 5 6 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52045 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 52045 _Sample.ID 6 _Sample.Name 'U-(GU)12, 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 (GU)12 '[U-13C; U-15N]-Ura' . . 1 $entity_1 . . 200 . . uM . . . . 52045 6 2 D2O [U-2H] . . . . . . 100 . . % . . . . 52045 6 3 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 52045 6 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52045 6 5 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52045 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 52045 _Sample.ID 7 _Sample.Name (GU)11.5 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'sequence GUGUGUGUGUGUGUGUGUGUGUG' _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 (GU)11.5 'natural abundance' . . 1 $entity_1 . . 500 . . uM . . . . 52045 7 2 D2O [U-2H] . . . . . . 100 . . % . . . . 52045 7 3 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 52045 7 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52045 7 5 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52045 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 52045 _Sample.ID 8 _Sample.Name dG1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '(GU)12 RNA with a deoxyribose substitution at position 1' _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 (GU)12-dG1 'natural abundance' . . 1 $entity_1 . . 350 . . uM . . . . 52045 8 2 D2O [U-2H] . . . . . . 100 . . % . . . . 52045 8 3 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 52045 8 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52045 8 5 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52045 8 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 52045 _Sample.ID 9 _Sample.Name dU2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '(GU)12 RNA with a deoxyribose substitution at position 2' _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 (GU)12-dU2 'natural abundance' . . 1 $entity_1 . . 770 . . uM . . . . 52045 9 2 D2O [U-2H] . . . . . . 100 . . % . . . . 52045 9 3 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 52045 9 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52045 9 5 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52045 9 stop_ save_ save_sample_10 _Sample.Sf_category sample _Sample.Sf_framecode sample_10 _Sample.Entry_ID 52045 _Sample.ID 10 _Sample.Name dG3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '(GU)12 RNA with a deoxyribose substitution at position 3' _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 (GU)12-dG3 'natural abundance' . . 1 $entity_1 . . 380 . . uM . . . . 52045 10 2 D2O [U-2H] . . . . . . 100 . . % . . . . 52045 10 3 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 52045 10 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52045 10 5 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52045 10 stop_ save_ save_sample_11 _Sample.Sf_category sample _Sample.Sf_framecode sample_11 _Sample.Entry_ID 52045 _Sample.ID 11 _Sample.Name dU4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '(GU)12 RNA with a deoxyribose substitution at position 4' _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 (GU)12-dU4 'natural abundance' . . 1 $entity_1 . . 270 . . uM . . . . 52045 11 2 D2O [U-2H] . . . . . . 100 . . % . . . . 52045 11 3 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 52045 11 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52045 11 5 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52045 11 stop_ save_ save_sample_12 _Sample.Sf_category sample _Sample.Sf_framecode sample_12 _Sample.Entry_ID 52045 _Sample.ID 12 _Sample.Name dG5 _Sample.Type solution _Sample.Sub_type . _Sample.Details '(GU)12 RNA with a deoxyribose substitution at position 5' _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 (GU)12-dG5 'natural abundance' . . 1 $entity_1 . . 190 . . uM . . . . 52045 12 2 D2O [U-2H] . . . . . . 100 . . % . . . . 52045 12 3 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 52045 12 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52045 12 5 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52045 12 stop_ save_ save_sample_13 _Sample.Sf_category sample _Sample.Sf_framecode sample_13 _Sample.Entry_ID 52045 _Sample.ID 13 _Sample.Name dU6 _Sample.Type solution _Sample.Sub_type . _Sample.Details '(GU)12 RNA with a deoxyribose substitution at position 6' _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 (GU)12-dU6 'natural abundance' . . 1 $entity_1 . . 210 . . uM . . . . 52045 13 2 D2O [U-2H] . . . . . . 100 . . % . . . . 52045 13 3 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 52045 13 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52045 13 5 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52045 13 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 52045 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard 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 7.0 . pH 52045 1 temperature 293 . K 52045 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 52045 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'Low temp' _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 7.0 . pH 52045 2 temperature 276 . K 52045 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52045 _Software.ID 1 _Software.Type . _Software.Name VNMRj _Software.Version '4.2 revision A' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52045 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52045 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52045 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52045 _Software.ID 3 _Software.Type . _Software.Name MestReNova _Software.Version 14.3.1-31739 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52045 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52045 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52045 4 'peak picking' . 52045 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 52045 _Software.ID 5 _Software.Type . _Software.Name SMILE _Software.Version '2.0 beta' _Software.DOI . _Software.Details '2.0 beta Rev 2018.094.15.20 64-bit' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52045 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 52045 _Software.ID 6 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52045 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 52045 _Software.ID 7 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 52045 7 'structure solution' . 52045 7 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 52045 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 750' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52045 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 600' _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_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 52045 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Varian 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'VNMRS DD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 52045 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name 'Varian 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'VNMRS DD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 52045 _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 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52045 1 2 '1D 31P' no no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52045 1 3 '3D H,H,C NOESY-1H,13C-HSQC sensitivity-enhanced' no yes no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52045 1 4 '3D H,H,C NOESY-1H,13C-HSQC sensitivity-enhanced CC decoupled' no yes no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52045 1 5 '2D H,H NOESY-1H,15N-HSQC' no no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52045 1 6 '2D H,N HCN BEST' no no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52045 1 7 '2D 1H-13C HSQC sensitivity-enhanced CC decoupled' no no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . "H1'-C1' H5-C5" 52045 1 8 '2D 1H-15N HSQC long-range' no no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52045 1 9 '2D 1H-13C HSQC sensitivity-enhanced CC decoupled' no no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . H6-C6 52045 1 10 '2D 1H-15N HSQC BEST' no no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52045 1 11 '3D H,H,C NOESY-1H,13C-HSQC sensitivity-enhanced' no yes no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 12 '3D H,H,C NOESY-1H,13C-HSQC sensitivity-enhanced CC decoupled' no yes no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 13 '3D H,H,C 13C-filtered NOESY-1H,13C-HSQC sensitivity-enhanced CC decoupled' no yes no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 14 '3D H,H,C 13C-filtered NOESY-1H,13C-HSQC sensitivity-enhanced' no yes no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52045 1 15 '3D HC(C)H-TOCSY' no yes no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52045 1 16 '3D HC(C)H-COSY' no yes no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52045 1 17 '2D 1H-13C HSQC constant-time' no no no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 18 '3D HCP sensitivity-enhanced' no yes no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52045 1 19 '3D H,H,C NOESY-1H,13C-HSQC sensitivity-enhanced' no yes no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 'NOEs to ribose' 52045 1 20 '3D H,H,C NOESY-1H,13C-HSQC sensitivity-enhanced' no yes no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 'NOEs to H8-C8' 52045 1 21 '2D H,H NOESY-1H,15N-HSQC' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52045 1 22 '2D H,N HCN BEST' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 23 '2D 1H-13C HSQC sensitivity-enhanced CC decoupled' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 24 '2D 1H-15N HSQC long-range' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . H8-N9 52045 1 25 '2D 1H-13C HSQC sensitivity-enhanced' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 26 '2D 1H-15N HSQC BEST' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 27 '3D H,N,N NOESY-1H,15N-HSQC' no yes no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 28 '2D 1H-15N HSQC BEST' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 29 '2D 1H-13C HSQC sensitivity-enhanced' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 30 '2D 1H-13C HSQC constant-time' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 31 '3D H,H,C NOESY-1H,13C-HSQC sensitivity-enhanced' no yes no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 'NOEs to Ribose' 52045 1 32 '3D H,H,C NOESY-1H,13C-HSQC sensitivity-enhanced' no yes no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 'NOEs to H8-C8' 52045 1 33 '3D H,H,C 13C-filtered NOESY-1H,13C-HSQC sensitivity-enhanced' no yes no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 'NOEs to unlabeled H8-C8' 52045 1 34 '3D H,H,C 13C-filtered NOESY-1H,13C-HSQC sensitivity-enhanced' no yes no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 'NOEs to unlabeled Ribose' 52045 1 35 '3D HC(C)H-TOCSY' no yes no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52045 1 36 '3D HC(C)H-COSY' no yes no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52045 1 37 '2D 1H-13C HSQC constant-time' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52045 1 38 '3D HCP sensitivity-enhanced' no yes no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52045 1 39 '2D 1H-1H NOESY' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 'Mix. time: 200 ms' 52045 1 40 '2D 1H-1H NOESY' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 'Mix. time: 360 ms' 52045 1 41 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52045 1 42 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52045 1 43 '2D 1H-1H NOESY' no no no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 44 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 45 '2D 1H-1H NOESY' no no no . . . . . . . . . . 7 $sample_7 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 46 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 7 $sample_7 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 47 '2D 1H-1H NOESY' no no no . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 48 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 49 '2D 1H-1H NOESY' no . . . . . . . . . . . . 8 $sample_8 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 50 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 8 $sample_8 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 51 '2D 1H-1H NOESY' no no no . . . . . . . . . . 9 $sample_9 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 52 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 9 $sample_9 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 53 '2D 1H-1H NOESY' no no no . . . . . . . . . . 9 $sample_9 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 54 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 9 $sample_9 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 55 '2D 1H-1H NOESY' no no no . . . . . . . . . . 10 $sample_10 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 56 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 10 $sample_10 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 57 '2D 1H-1H NOESY' no no no . . . . . . . . . . 10 $sample_10 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 58 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 10 $sample_10 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 52045 1 59 '2D 1H-1H NOESY' no no no . . . . . . . . . . 11 $sample_11 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52045 1 60 '2D 1H-1H NOESY' no no no . . . . . . . . . . 11 $sample_11 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52045 1 61 '2D 1H-1H NOESY' no no no . . . . . . . . . . 12 $sample_12 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52045 1 62 '2D 1H-1H NOESY' no no no . . . . . . . . . . 12 $sample_12 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52045 1 63 '2D 1H-1H NOESY' no no no . . . . . . . . . . 13 $sample_13 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52045 1 64 '2D 1H-13C HSQC sensitivity-enhanced CC decoupled' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52045 1 65 '2D 1H-13C HSQC sensitivity-enhanced CC decoupled' no no no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52045 1 66 '2D 1H-15N HSQC long-range' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . H8-N7 52045 1 67 '2D 13C-15N CON' no no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . C2-N1 52045 1 68 '2D 13C-15N CON' no no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . C2-N3 52045 1 69 '2D 1H-13C HN(CA)CO' no no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . H3-C2 52045 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 52045 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52045 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52045 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52045 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . 52045 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52045 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name GU12_star _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 6 '2D H,N HCN BEST' . . . 52045 1 7 '2D 1H-13C HSQC sensitivity-enhanced CC decoupled' . . . 52045 1 10 '2D 1H-15N HSQC BEST' . . . 52045 1 17 '2D 1H-13C HSQC constant-time' . . . 52045 1 18 '3D HCP sensitivity-enhanced' . . . 52045 1 22 '2D H,N HCN BEST' . . . 52045 1 24 '2D 1H-15N HSQC long-range' . . . 52045 1 26 '2D 1H-15N HSQC BEST' . . . 52045 1 27 '3D H,N,N NOESY-1H,15N-HSQC' . . . 52045 1 28 '2D 1H-15N HSQC BEST' . . . 52045 1 37 '2D 1H-13C HSQC constant-time' . . . 52045 1 38 '3D HCP sensitivity-enhanced' . . . 52045 1 64 '2D 1H-13C HSQC sensitivity-enhanced CC decoupled' . . . 52045 1 65 '2D 1H-13C HSQC sensitivity-enhanced CC decoupled' . . . 52045 1 66 '2D 1H-15N HSQC long-range' . . . 52045 1 67 '2D 13C-15N CON' . . . 52045 1 68 '2D 13C-15N CON' . . . 52045 1 69 '2D 1H-13C HN(CA)CO' . . . 52045 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 4 $software_4 . . 52045 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 11.917 . . 1 . . . . . 1 G H1 . 52045 1 2 . 1 . 1 1 1 G H1' H 1 5.912 . . 1 . . . . . 1 G H1' . 52045 1 3 . 1 . 1 1 1 G H2' H 1 4.727 . . 1 . . . . . 1 G H2' . 52045 1 4 . 1 . 1 1 1 G H3' H 1 4.707 . . 1 . . . . . 1 G H3' . 52045 1 5 . 1 . 1 1 1 G H4' H 1 4.623 . . 1 . . . . . 1 G H4' . 52045 1 6 . 1 . 1 1 1 G H5' H 1 3.938 . . 2 . . . . . 1 G H5' . 52045 1 7 . 1 . 1 1 1 G H5'' H 1 3.939 . . 2 . . . . . 1 G H5'' . 52045 1 8 . 1 . 1 1 1 G H8 H 1 7.612 . . 1 . . . . . 1 G H8 . 52045 1 9 . 1 . 1 1 1 G H21 H 1 9.253 . . 2 . . . . . 1 G H21 . 52045 1 10 . 1 . 1 1 1 G H22 H 1 7.066 . . 2 . . . . . 1 G H22 . 52045 1 11 . 1 . 1 1 1 G C1' C 13 89.661 . . 1 . . . . . 1 G C1' . 52045 1 12 . 1 . 1 1 1 G C2 C 13 155.916 . . 1 . . . . . 1 G C2 . 52045 1 13 . 1 . 1 1 1 G C2' C 13 72.075 . . 1 . . . . . 1 G C2' . 52045 1 14 . 1 . 1 1 1 G C3' C 13 75.652 . . 1 . . . . . 1 G C3' . 52045 1 15 . 1 . 1 1 1 G C4' C 13 85.704 . . 1 . . . . . 1 G C4' . 52045 1 16 . 1 . 1 1 1 G C5' C 13 62.651 . . 1 . . . . . 1 G C5' . 52045 1 17 . 1 . 1 1 1 G C6 C 13 162.368 . . 1 . . . . . 1 G C6 . 52045 1 18 . 1 . 1 1 1 G C8 C 13 140.321 . . 1 . . . . . 1 G C8 . 52045 1 19 . 1 . 1 1 1 G N1 N 15 143.722 . . 1 . . . . . 1 G N1 . 52045 1 20 . 1 . 1 1 1 G N2 N 15 81.261 . . 1 . . . . . 1 G N2 . 52045 1 21 . 1 . 1 1 1 G N7 N 15 230.152 . . 1 . . . . . 1 G N7 . 52045 1 22 . 1 . 1 1 1 G N9 N 15 164.022 . . 1 . . . . . 1 G N9 . 52045 1 23 . 1 . 1 2 2 U H1' H 1 6.271 . . 1 . . . . . 2 U H1' . 52045 1 24 . 1 . 1 2 2 U H2' H 1 4.573 . . 1 . . . . . 2 U H2' . 52045 1 25 . 1 . 1 2 2 U H3' H 1 4.753 . . 1 . . . . . 2 U H3' . 52045 1 26 . 1 . 1 2 2 U H4' H 1 4.667 . . 1 . . . . . 2 U H4' . 52045 1 27 . 1 . 1 2 2 U H5 H 1 6.034 . . 1 . . . . . 2 U H5 . 52045 1 28 . 1 . 1 2 2 U H5' H 1 4.468 . . 2 . . . . . 2 U H5' . 52045 1 29 . 1 . 1 2 2 U H5'' H 1 4.148 . . 2 . . . . . 2 U H5'' . 52045 1 30 . 1 . 1 2 2 U H6 H 1 8.028 . . 1 . . . . . 2 U H6 . 52045 1 31 . 1 . 1 2 2 U C1' C 13 86.227 . . 1 . . . . . 2 U C1' . 52045 1 32 . 1 . 1 2 2 U C2 C 13 152.351 . . 1 . . . . . 2 U C2 . 52045 1 33 . 1 . 1 2 2 U C2' C 13 72.858 . . 1 . . . . . 2 U C2' . 52045 1 34 . 1 . 1 2 2 U C3' C 13 75.470 . . 1 . . . . . 2 U C3' . 52045 1 35 . 1 . 1 2 2 U C4' C 13 84.825 . . 1 . . . . . 2 U C4' . 52045 1 36 . 1 . 1 2 2 U C5 C 13 103.341 . . 1 . . . . . 2 U C5 . 52045 1 37 . 1 . 1 2 2 U C5' C 13 66.085 . . 1 . . . . . 2 U C5' . 52045 1 38 . 1 . 1 2 2 U C6 C 13 141.338 . . 1 . . . . . 2 U C6 . 52045 1 39 . 1 . 1 2 2 U N1 N 15 143.318 . . 1 . . . . . 2 U N1 . 52045 1 40 . 1 . 1 2 2 U N3 N 15 158.289 . . 1 . . . . . 2 U N3 . 52045 1 41 . 1 . 1 2 2 U P P 31 0.620 . . 1 . . . . . 2 U P . 52045 1 42 . 1 . 1 3 3 G H1 H 1 11.318 . . 1 . . . . . 3 G H1 . 52045 1 43 . 1 . 1 3 3 G H1' H 1 6.011 . . 1 . . . . . 3 G H1' . 52045 1 44 . 1 . 1 3 3 G H2' H 1 4.478 . . 1 . . . . . 3 G H2' . 52045 1 45 . 1 . 1 3 3 G H3' H 1 5.499 . . 1 . . . . . 3 G H3' . 52045 1 46 . 1 . 1 3 3 G H4' H 1 4.839 . . 1 . . . . . 3 G H4' . 52045 1 47 . 1 . 1 3 3 G H5' H 1 4.603 . . 2 . . . . . 3 G H5' . 52045 1 48 . 1 . 1 3 3 G H5'' H 1 4.328 . . 2 . . . . . 3 G H5'' . 52045 1 49 . 1 . 1 3 3 G H8 H 1 7.295 . . 1 . . . . . 3 G H8 . 52045 1 50 . 1 . 1 3 3 G H21 H 1 9.215 . . 2 . . . . . 3 G H21 . 52045 1 51 . 1 . 1 3 3 G H22 H 1 7.073 . . 2 . . . . . 3 G H22 . 52045 1 52 . 1 . 1 3 3 G C1' C 13 92.427 . . 1 . . . . . 3 G C1' . 52045 1 53 . 1 . 1 3 3 G C2 C 13 156.042 . . 1 . . . . . 3 G C2 . 52045 1 54 . 1 . 1 3 3 G C2' C 13 73.973 . . 1 . . . . . 3 G C2' . 52045 1 55 . 1 . 1 3 3 G C3' C 13 72.463 . . 1 . . . . . 3 G C3' . 52045 1 56 . 1 . 1 3 3 G C4' C 13 79.663 . . 1 . . . . . 3 G C4' . 52045 1 57 . 1 . 1 3 3 G C5' C 13 67.597 . . 1 . . . . . 3 G C5' . 52045 1 58 . 1 . 1 3 3 G C6 C 13 162.641 . . 1 . . . . . 3 G C6 . 52045 1 59 . 1 . 1 3 3 G C8 C 13 139.505 . . 1 . . . . . 3 G C8 . 52045 1 60 . 1 . 1 3 3 G N1 N 15 142.859 . . 1 . . . . . 3 G N1 . 52045 1 61 . 1 . 1 3 3 G N2 N 15 80.617 . . 1 . . . . . 3 G N2 . 52045 1 62 . 1 . 1 3 3 G N7 N 15 226.988 . . 1 . . . . . 3 G N7 . 52045 1 63 . 1 . 1 3 3 G N9 N 15 168.125 . . 1 . . . . . 3 G N9 . 52045 1 64 . 1 . 1 3 3 G P P 31 -0.432 . . 1 . . . . . 3 G P . 52045 1 65 . 1 . 1 4 4 U H1' H 1 5.718 . . 1 . . . . . 4 U H1' . 52045 1 66 . 1 . 1 4 4 U H2' H 1 4.597 . . 1 . . . . . 4 U H2' . 52045 1 67 . 1 . 1 4 4 U H3 H 1 11.273 . . 1 . . . . . 4 U H3 . 52045 1 68 . 1 . 1 4 4 U H3' H 1 4.235 . . 1 . . . . . 4 U H3' . 52045 1 69 . 1 . 1 4 4 U H4' H 1 4.232 . . 1 . . . . . 4 U H4' . 52045 1 70 . 1 . 1 4 4 U H5 H 1 4.786 . . 1 . . . . . 4 U H5 . 52045 1 71 . 1 . 1 4 4 U H5' H 1 4.685 . . 2 . . . . . 4 U H5' . 52045 1 72 . 1 . 1 4 4 U H5'' H 1 4.374 . . 2 . . . . . 4 U H5'' . 52045 1 73 . 1 . 1 4 4 U H6 H 1 6.768 . . 1 . . . . . 4 U H6 . 52045 1 74 . 1 . 1 4 4 U C1' C 13 88.871 . . 1 . . . . . 4 U C1' . 52045 1 75 . 1 . 1 4 4 U C2 C 13 152.393 . . 1 . . . . . 4 U C2 . 52045 1 76 . 1 . 1 4 4 U C2' C 13 70.160 . . 1 . . . . . 4 U C2' . 52045 1 77 . 1 . 1 4 4 U C3' C 13 71.277 . . 1 . . . . . 4 U C3' . 52045 1 78 . 1 . 1 4 4 U C4' C 13 76.675 . . 1 . . . . . 4 U C4' . 52045 1 79 . 1 . 1 4 4 U C5 C 13 100.517 . . 1 . . . . . 4 U C5 . 52045 1 80 . 1 . 1 4 4 U C5' C 13 61.503 . . 1 . . . . . 4 U C5' . 52045 1 81 . 1 . 1 4 4 U C6 C 13 140.433 . . 1 . . . . . 4 U C6 . 52045 1 82 . 1 . 1 4 4 U N1 N 15 147.649 . . 1 . . . . . 4 U N1 . 52045 1 83 . 1 . 1 4 4 U N3 N 15 157.030 . . 1 . . . . . 4 U N3 . 52045 1 84 . 1 . 1 4 4 U P P 31 -1.261 . . 1 . . . . . 4 U P . 52045 1 85 . 1 . 1 5 5 G H1 H 1 11.437 . . 1 . . . . . 5 G H1 . 52045 1 86 . 1 . 1 5 5 G H1' H 1 5.946 . . 1 . . . . . 5 G H1' . 52045 1 87 . 1 . 1 5 5 G H2' H 1 5.478 . . 1 . . . . . 5 G H2' . 52045 1 88 . 1 . 1 5 5 G H3' H 1 4.663 . . 1 . . . . . 5 G H3' . 52045 1 89 . 1 . 1 5 5 G H4' H 1 4.645 . . 1 . . . . . 5 G H4' . 52045 1 90 . 1 . 1 5 5 G H5' H 1 4.423 . . 2 . . . . . 5 G H5' . 52045 1 91 . 1 . 1 5 5 G H5'' H 1 3.983 . . 2 . . . . . 5 G H5'' . 52045 1 92 . 1 . 1 5 5 G H8 H 1 8.249 . . 1 . . . . . 5 G H8 . 52045 1 93 . 1 . 1 5 5 G H21 H 1 9.662 . . 2 . . . . . 5 G H21 . 52045 1 94 . 1 . 1 5 5 G H22 H 1 9.662 . . 2 . . . . . 5 G H22 . 52045 1 95 . 1 . 1 5 5 G C1' C 13 83.636 . . 1 . . . . . 5 G C1' . 52045 1 96 . 1 . 1 5 5 G C2 C 13 155.746 . . 1 . . . . . 5 G C2 . 52045 1 97 . 1 . 1 5 5 G C2' C 13 71.918 . . 1 . . . . . 5 G C2' . 52045 1 98 . 1 . 1 5 5 G C3' C 13 73.709 . . 1 . . . . . 5 G C3' . 52045 1 99 . 1 . 1 5 5 G C4' C 13 84.674 . . 1 . . . . . 5 G C4' . 52045 1 100 . 1 . 1 5 5 G C5' C 13 66.865 . . 1 . . . . . 5 G C5' . 52045 1 101 . 1 . 1 5 5 G C6 C 13 163.139 . . 1 . . . . . 5 G C6 . 52045 1 102 . 1 . 1 5 5 G C8 C 13 136.317 . . 1 . . . . . 5 G C8 . 52045 1 103 . 1 . 1 5 5 G N1 N 15 144.727 . . 1 . . . . . 5 G N1 . 52045 1 104 . 1 . 1 5 5 G N2 N 15 80.303 . . 1 . . . . . 5 G N2 . 52045 1 105 . 1 . 1 5 5 G N7 N 15 237.853 . . 1 . . . . . 5 G N7 . 52045 1 106 . 1 . 1 5 5 G N9 N 15 166.036 . . 1 . . . . . 5 G N9 . 52045 1 107 . 1 . 1 5 5 G P P 31 -2.936 . . 1 . . . . . 5 G P . 52045 1 108 . 1 . 1 6 6 U H1' H 1 6.099 . . 1 . . . . . 6 U H1' . 52045 1 109 . 1 . 1 6 6 U H2' H 1 4.616 . . 1 . . . . . 6 U H2' . 52045 1 110 . 1 . 1 6 6 U H3' H 1 4.746 . . 1 . . . . . 6 U H3' . 52045 1 111 . 1 . 1 6 6 U H4' H 1 4.585 . . 1 . . . . . 6 U H4' . 52045 1 112 . 1 . 1 6 6 U H5 H 1 5.994 . . 1 . . . . . 6 U H5 . 52045 1 113 . 1 . 1 6 6 U H5' H 1 4.368 . . 2 . . . . . 6 U H5' . 52045 1 114 . 1 . 1 6 6 U H5'' H 1 4.227 . . 2 . . . . . 6 U H5'' . 52045 1 115 . 1 . 1 6 6 U H6 H 1 7.915 . . 1 . . . . . 6 U H6 . 52045 1 116 . 1 . 1 6 6 U C1' C 13 89.127 . . 1 . . . . . 6 U C1' . 52045 1 117 . 1 . 1 6 6 U C2 C 13 151.924 . . 1 . . . . . 6 U C2 . 52045 1 118 . 1 . 1 6 6 U C2' C 13 72.620 . . 1 . . . . . 6 U C2' . 52045 1 119 . 1 . 1 6 6 U C3' C 13 73.851 . . 1 . . . . . 6 U C3' . 52045 1 120 . 1 . 1 6 6 U C4' C 13 82.191 . . 1 . . . . . 6 U C4' . 52045 1 121 . 1 . 1 6 6 U C5 C 13 102.935 . . 1 . . . . . 6 U C5 . 52045 1 122 . 1 . 1 6 6 U C5' C 13 65.638 . . 1 . . . . . 6 U C5' . 52045 1 123 . 1 . 1 6 6 U C6 C 13 142.232 . . 1 . . . . . 6 U C6 . 52045 1 124 . 1 . 1 6 6 U N1 N 15 144.762 . . 1 . . . . . 6 U N1 . 52045 1 125 . 1 . 1 6 6 U N3 N 15 158.635 . . 1 . . . . . 6 U N3 . 52045 1 126 . 1 . 1 6 6 U P P 31 -1.008 . . 1 . . . . . 6 U P . 52045 1 127 . 1 . 1 7 7 G H1 H 1 11.530 . . 1 . . . . . 7 G H1 . 52045 1 128 . 1 . 1 7 7 G H1' H 1 5.744 . . 1 . . . . . 7 G H1' . 52045 1 129 . 1 . 1 7 7 G H2' H 1 5.264 . . 1 . . . . . 7 G H2' . 52045 1 130 . 1 . 1 7 7 G H3' H 1 4.866 . . 1 . . . . . 7 G H3' . 52045 1 131 . 1 . 1 7 7 G H4' H 1 4.695 . . 1 . . . . . 7 G H4' . 52045 1 132 . 1 . 1 7 7 G H5' H 1 4.525 . . 2 . . . . . 7 G H5' . 52045 1 133 . 1 . 1 7 7 G H5'' H 1 4.066 . . 2 . . . . . 7 G H5'' . 52045 1 134 . 1 . 1 7 7 G H8 H 1 7.575 . . 1 . . . . . 7 G H8 . 52045 1 135 . 1 . 1 7 7 G H21 H 1 9.259 . . 2 . . . . . 7 G H21 . 52045 1 136 . 1 . 1 7 7 G H22 H 1 7.090 . . 2 . . . . . 7 G H22 . 52045 1 137 . 1 . 1 7 7 G C1' C 13 88.558 . . 1 . . . . . 7 G C1' . 52045 1 138 . 1 . 1 7 7 G C2 C 13 155.957 . . 1 . . . . . 7 G C2 . 52045 1 139 . 1 . 1 7 7 G C2' C 13 69.321 . . 1 . . . . . 7 G C2' . 52045 1 140 . 1 . 1 7 7 G C3' C 13 74.665 . . 1 . . . . . 7 G C3' . 52045 1 141 . 1 . 1 7 7 G C4' C 13 82.261 . . 1 . . . . . 7 G C4' . 52045 1 142 . 1 . 1 7 7 G C5' C 13 64.395 . . 1 . . . . . 7 G C5' . 52045 1 143 . 1 . 1 7 7 G C6 C 13 162.447 . . 1 . . . . . 7 G C6 . 52045 1 144 . 1 . 1 7 7 G C8 C 13 141.141 . . 1 . . . . . 7 G C8 . 52045 1 145 . 1 . 1 7 7 G N1 N 15 143.268 . . 1 . . . . . 7 G N1 . 52045 1 146 . 1 . 1 7 7 G N2 N 15 81.589 . . 1 . . . . . 7 G N2 . 52045 1 147 . 1 . 1 7 7 G N7 N 15 228.440 . . 1 . . . . . 7 G N7 . 52045 1 148 . 1 . 1 7 7 G N9 N 15 161.806 . . 1 . . . . . 7 G N9 . 52045 1 149 . 1 . 1 7 7 G P P 31 -0.247 . . 1 . . . . . 7 G P . 52045 1 150 . 1 . 1 8 8 U H1' H 1 6.272 . . 1 . . . . . 8 U H1' . 52045 1 151 . 1 . 1 8 8 U H2' H 1 4.573 . . 1 . . . . . 8 U H2' . 52045 1 152 . 1 . 1 8 8 U H3' H 1 4.702 . . 1 . . . . . 8 U H3' . 52045 1 153 . 1 . 1 8 8 U H4' H 1 4.682 . . 1 . . . . . 8 U H4' . 52045 1 154 . 1 . 1 8 8 U H5 H 1 5.981 . . 1 . . . . . 8 U H5 . 52045 1 155 . 1 . 1 8 8 U H5' H 1 4.468 . . 2 . . . . . 8 U H5' . 52045 1 156 . 1 . 1 8 8 U H5'' H 1 4.147 . . 2 . . . . . 8 U H5'' . 52045 1 157 . 1 . 1 8 8 U H6 H 1 8.047 . . 1 . . . . . 8 U H6 . 52045 1 158 . 1 . 1 8 8 U C1' C 13 86.234 . . 1 . . . . . 8 U C1' . 52045 1 159 . 1 . 1 8 8 U C2 C 13 152.393 . . 1 . . . . . 8 U C2 . 52045 1 160 . 1 . 1 8 8 U C2' C 13 72.858 . . 1 . . . . . 8 U C2' . 52045 1 161 . 1 . 1 8 8 U C3' C 13 76.035 . . 1 . . . . . 8 U C3' . 52045 1 162 . 1 . 1 8 8 U C4' C 13 84.825 . . 1 . . . . . 8 U C4' . 52045 1 163 . 1 . 1 8 8 U C5 C 13 103.299 . . 1 . . . . . 8 U C5 . 52045 1 164 . 1 . 1 8 8 U C5' C 13 66.084 . . 1 . . . . . 8 U C5' . 52045 1 165 . 1 . 1 8 8 U C6 C 13 141.333 . . 1 . . . . . 8 U C6 . 52045 1 166 . 1 . 1 8 8 U N1 N 15 143.290 . . 1 . . . . . 8 U N1 . 52045 1 167 . 1 . 1 8 8 U N3 N 15 158.237 . . 1 . . . . . 8 U N3 . 52045 1 168 . 1 . 1 8 8 U P P 31 0.547 . . 1 . . . . . 8 U P . 52045 1 169 . 1 . 1 9 9 G H1 H 1 11.297 . . 1 . . . . . 9 G H1 . 52045 1 170 . 1 . 1 9 9 G H1' H 1 6.058 . . 1 . . . . . 9 G H1' . 52045 1 171 . 1 . 1 9 9 G H2' H 1 4.478 . . 1 . . . . . 9 G H2' . 52045 1 172 . 1 . 1 9 9 G H3' H 1 5.519 . . 1 . . . . . 9 G H3' . 52045 1 173 . 1 . 1 9 9 G H4' H 1 4.906 . . 1 . . . . . 9 G H4' . 52045 1 174 . 1 . 1 9 9 G H5' H 1 4.645 . . 2 . . . . . 9 G H5' . 52045 1 175 . 1 . 1 9 9 G H5'' H 1 4.364 . . 2 . . . . . 9 G H5'' . 52045 1 176 . 1 . 1 9 9 G H8 H 1 7.218 . . 1 . . . . . 9 G H8 . 52045 1 177 . 1 . 1 9 9 G H21 H 1 9.213 . . 2 . . . . . 9 G H21 . 52045 1 178 . 1 . 1 9 9 G H22 H 1 7.066 . . 2 . . . . . 9 G H22 . 52045 1 179 . 1 . 1 9 9 G C1' C 13 92.349 . . 1 . . . . . 9 G C1' . 52045 1 180 . 1 . 1 9 9 G C2 C 13 156.219 . . 1 . . . . . 9 G C2 . 52045 1 181 . 1 . 1 9 9 G C2' C 13 73.973 . . 1 . . . . . 9 G C2' . 52045 1 182 . 1 . 1 9 9 G C3' C 13 72.446 . . 1 . . . . . 9 G C3' . 52045 1 183 . 1 . 1 9 9 G C4' C 13 79.614 . . 1 . . . . . 9 G C4' . 52045 1 184 . 1 . 1 9 9 G C5' C 13 67.675 . . 1 . . . . . 9 G C5' . 52045 1 185 . 1 . 1 9 9 G C6 C 13 162.665 . . 1 . . . . . 9 G C6 . 52045 1 186 . 1 . 1 9 9 G C8 C 13 139.499 . . 1 . . . . . 9 G C8 . 52045 1 187 . 1 . 1 9 9 G N1 N 15 142.791 . . 1 . . . . . 9 G N1 . 52045 1 188 . 1 . 1 9 9 G N2 N 15 81.198 . . 1 . . . . . 9 G N2 . 52045 1 189 . 1 . 1 9 9 G N7 N 15 226.847 . . 1 . . . . . 9 G N7 . 52045 1 190 . 1 . 1 9 9 G N9 N 15 168.230 . . 1 . . . . . 9 G N9 . 52045 1 191 . 1 . 1 9 9 G P P 31 -0.460 . . 1 . . . . . 9 G P . 52045 1 192 . 1 . 1 10 10 U H1' H 1 5.718 . . 1 . . . . . 10 U H1' . 52045 1 193 . 1 . 1 10 10 U H2' H 1 4.597 . . 1 . . . . . 10 U H2' . 52045 1 194 . 1 . 1 10 10 U H3 H 1 11.273 . . 1 . . . . . 10 U H3 . 52045 1 195 . 1 . 1 10 10 U H3' H 1 4.236 . . 1 . . . . . 10 U H3' . 52045 1 196 . 1 . 1 10 10 U H4' H 1 4.233 . . 1 . . . . . 10 U H4' . 52045 1 197 . 1 . 1 10 10 U H5 H 1 4.785 . . 1 . . . . . 10 U H5 . 52045 1 198 . 1 . 1 10 10 U H5' H 1 4.687 . . 2 . . . . . 10 U H5' . 52045 1 199 . 1 . 1 10 10 U H5'' H 1 4.375 . . 2 . . . . . 10 U H5'' . 52045 1 200 . 1 . 1 10 10 U H6 H 1 6.768 . . 1 . . . . . 10 U H6 . 52045 1 201 . 1 . 1 10 10 U C1' C 13 88.854 . . 1 . . . . . 10 U C1' . 52045 1 202 . 1 . 1 10 10 U C2 C 13 152.393 . . 1 . . . . . 10 U C2 . 52045 1 203 . 1 . 1 10 10 U C2' C 13 70.160 . . 1 . . . . . 10 U C2' . 52045 1 204 . 1 . 1 10 10 U C3' C 13 71.277 . . 1 . . . . . 10 U C3' . 52045 1 205 . 1 . 1 10 10 U C4' C 13 76.675 . . 1 . . . . . 10 U C4' . 52045 1 206 . 1 . 1 10 10 U C5 C 13 100.505 . . 1 . . . . . 10 U C5 . 52045 1 207 . 1 . 1 10 10 U C5' C 13 61.503 . . 1 . . . . . 10 U C5' . 52045 1 208 . 1 . 1 10 10 U C6 C 13 140.433 . . 1 . . . . . 10 U C6 . 52045 1 209 . 1 . 1 10 10 U N1 N 15 147.649 . . 1 . . . . . 10 U N1 . 52045 1 210 . 1 . 1 10 10 U N3 N 15 157.030 . . 1 . . . . . 10 U N3 . 52045 1 211 . 1 . 1 10 10 U P P 31 -1.254 . . 1 . . . . . 10 U P . 52045 1 212 . 1 . 1 11 11 G H1 H 1 11.437 . . 1 . . . . . 11 G H1 . 52045 1 213 . 1 . 1 11 11 G H1' H 1 5.943 . . 1 . . . . . 11 G H1' . 52045 1 214 . 1 . 1 11 11 G H2' H 1 5.478 . . 1 . . . . . 11 G H2' . 52045 1 215 . 1 . 1 11 11 G H3' H 1 4.663 . . 1 . . . . . 11 G H3' . 52045 1 216 . 1 . 1 11 11 G H4' H 1 4.644 . . 1 . . . . . 11 G H4' . 52045 1 217 . 1 . 1 11 11 G H5' H 1 4.423 . . 2 . . . . . 11 G H5' . 52045 1 218 . 1 . 1 11 11 G H5'' H 1 3.983 . . 2 . . . . . 11 G H5'' . 52045 1 219 . 1 . 1 11 11 G H8 H 1 8.249 . . 1 . . . . . 11 G H8 . 52045 1 220 . 1 . 1 11 11 G H21 H 1 9.662 . . 2 . . . . . 11 G H21 . 52045 1 221 . 1 . 1 11 11 G H22 H 1 9.662 . . 2 . . . . . 11 G H22 . 52045 1 222 . 1 . 1 11 11 G C1' C 13 83.631 . . 1 . . . . . 11 G C1' . 52045 1 223 . 1 . 1 11 11 G C2 C 13 155.746 . . 1 . . . . . 11 G C2 . 52045 1 224 . 1 . 1 11 11 G C2' C 13 71.918 . . 1 . . . . . 11 G C2' . 52045 1 225 . 1 . 1 11 11 G C3' C 13 73.709 . . 1 . . . . . 11 G C3' . 52045 1 226 . 1 . 1 11 11 G C4' C 13 84.674 . . 1 . . . . . 11 G C4' . 52045 1 227 . 1 . 1 11 11 G C5' C 13 66.865 . . 1 . . . . . 11 G C5' . 52045 1 228 . 1 . 1 11 11 G C6 C 13 163.139 . . 1 . . . . . 11 G C6 . 52045 1 229 . 1 . 1 11 11 G C8 C 13 136.317 . . 1 . . . . . 11 G C8 . 52045 1 230 . 1 . 1 11 11 G N1 N 15 144.727 . . 1 . . . . . 11 G N1 . 52045 1 231 . 1 . 1 11 11 G N2 N 15 80.303 . . 1 . . . . . 11 G N2 . 52045 1 232 . 1 . 1 11 11 G N7 N 15 237.853 . . 1 . . . . . 11 G N7 . 52045 1 233 . 1 . 1 11 11 G N9 N 15 166.036 . . 1 . . . . . 11 G N9 . 52045 1 234 . 1 . 1 11 11 G P P 31 -2.935 . . 1 . . . . . 11 G P . 52045 1 235 . 1 . 1 12 12 U H1' H 1 6.101 . . 1 . . . . . 12 U H1' . 52045 1 236 . 1 . 1 12 12 U H2' H 1 4.616 . . 1 . . . . . 12 U H2' . 52045 1 237 . 1 . 1 12 12 U H3' H 1 4.746 . . 1 . . . . . 12 U H3' . 52045 1 238 . 1 . 1 12 12 U H4' H 1 4.587 . . 1 . . . . . 12 U H4' . 52045 1 239 . 1 . 1 12 12 U H5 H 1 5.995 . . 1 . . . . . 12 U H5 . 52045 1 240 . 1 . 1 12 12 U H5' H 1 4.369 . . 2 . . . . . 12 U H5' . 52045 1 241 . 1 . 1 12 12 U H5'' H 1 4.227 . . 2 . . . . . 12 U H5'' . 52045 1 242 . 1 . 1 12 12 U H6 H 1 7.915 . . 1 . . . . . 12 U H6 . 52045 1 243 . 1 . 1 12 12 U C1' C 13 89.116 . . 1 . . . . . 12 U C1' . 52045 1 244 . 1 . 1 12 12 U C2 C 13 151.924 . . 1 . . . . . 12 U C2 . 52045 1 245 . 1 . 1 12 12 U C2' C 13 72.620 . . 1 . . . . . 12 U C2' . 52045 1 246 . 1 . 1 12 12 U C3' C 13 73.851 . . 1 . . . . . 12 U C3' . 52045 1 247 . 1 . 1 12 12 U C4' C 13 82.191 . . 1 . . . . . 12 U C4' . 52045 1 248 . 1 . 1 12 12 U C5 C 13 102.928 . . 1 . . . . . 12 U C5 . 52045 1 249 . 1 . 1 12 12 U C5' C 13 65.638 . . 1 . . . . . 12 U C5' . 52045 1 250 . 1 . 1 12 12 U C6 C 13 142.232 . . 1 . . . . . 12 U C6 . 52045 1 251 . 1 . 1 12 12 U N1 N 15 144.762 . . 1 . . . . . 12 U N1 . 52045 1 252 . 1 . 1 12 12 U N3 N 15 158.635 . . 1 . . . . . 12 U N3 . 52045 1 253 . 1 . 1 12 12 U P P 31 -1.007 . . 1 . . . . . 12 U P . 52045 1 254 . 1 . 1 13 13 G H1 H 1 11.720 . . 1 . . . . . 13 G H1 . 52045 1 255 . 1 . 1 13 13 G H1' H 1 5.744 . . 1 . . . . . 13 G H1' . 52045 1 256 . 1 . 1 13 13 G H2' H 1 5.264 . . 1 . . . . . 13 G H2' . 52045 1 257 . 1 . 1 13 13 G H3' H 1 4.866 . . 1 . . . . . 13 G H3' . 52045 1 258 . 1 . 1 13 13 G H4' H 1 4.694 . . 1 . . . . . 13 G H4' . 52045 1 259 . 1 . 1 13 13 G H5' H 1 4.524 . . 2 . . . . . 13 G H5' . 52045 1 260 . 1 . 1 13 13 G H5'' H 1 4.066 . . 2 . . . . . 13 G H5'' . 52045 1 261 . 1 . 1 13 13 G H8 H 1 7.569 . . 1 . . . . . 13 G H8 . 52045 1 262 . 1 . 1 13 13 G H21 H 1 9.259 . . 2 . . . . . 13 G H21 . 52045 1 263 . 1 . 1 13 13 G H22 H 1 7.090 . . 2 . . . . . 13 G H22 . 52045 1 264 . 1 . 1 13 13 G C1' C 13 88.558 . . 1 . . . . . 13 G C1' . 52045 1 265 . 1 . 1 13 13 G C2 C 13 155.980 . . 1 . . . . . 13 G C2 . 52045 1 266 . 1 . 1 13 13 G C2' C 13 69.321 . . 1 . . . . . 13 G C2' . 52045 1 267 . 1 . 1 13 13 G C3' C 13 74.665 . . 1 . . . . . 13 G C3' . 52045 1 268 . 1 . 1 13 13 G C4' C 13 82.261 . . 1 . . . . . 13 G C4' . 52045 1 269 . 1 . 1 13 13 G C5' C 13 64.395 . . 1 . . . . . 13 G C5' . 52045 1 270 . 1 . 1 13 13 G C6 C 13 162.495 . . 1 . . . . . 13 G C6 . 52045 1 271 . 1 . 1 13 13 G C8 C 13 141.141 . . 1 . . . . . 13 G C8 . 52045 1 272 . 1 . 1 13 13 G N1 N 15 143.544 . . 1 . . . . . 13 G N1 . 52045 1 273 . 1 . 1 13 13 G N2 N 15 81.589 . . 1 . . . . . 13 G N2 . 52045 1 274 . 1 . 1 13 13 G N7 N 15 229.353 . . 1 . . . . . 13 G N7 . 52045 1 275 . 1 . 1 13 13 G N9 N 15 161.806 . . 1 . . . . . 13 G N9 . 52045 1 276 . 1 . 1 13 13 G P P 31 -0.247 . . 1 . . . . . 13 G P . 52045 1 277 . 1 . 1 14 14 U H1' H 1 6.272 . . 1 . . . . . 14 U H1' . 52045 1 278 . 1 . 1 14 14 U H2' H 1 4.573 . . 1 . . . . . 14 U H2' . 52045 1 279 . 1 . 1 14 14 U H3' H 1 4.698 . . 1 . . . . . 14 U H3' . 52045 1 280 . 1 . 1 14 14 U H4' H 1 4.683 . . 1 . . . . . 14 U H4' . 52045 1 281 . 1 . 1 14 14 U H5 H 1 5.981 . . 1 . . . . . 14 U H5 . 52045 1 282 . 1 . 1 14 14 U H5' H 1 4.468 . . 2 . . . . . 14 U H5' . 52045 1 283 . 1 . 1 14 14 U H5'' H 1 4.147 . . 2 . . . . . 14 U H5'' . 52045 1 284 . 1 . 1 14 14 U H6 H 1 8.047 . . 1 . . . . . 14 U H6 . 52045 1 285 . 1 . 1 14 14 U C1' C 13 86.234 . . 1 . . . . . 14 U C1' . 52045 1 286 . 1 . 1 14 14 U C2 C 13 152.393 . . 1 . . . . . 14 U C2 . 52045 1 287 . 1 . 1 14 14 U C2' C 13 72.858 . . 1 . . . . . 14 U C2' . 52045 1 288 . 1 . 1 14 14 U C3' C 13 76.035 . . 1 . . . . . 14 U C3' . 52045 1 289 . 1 . 1 14 14 U C4' C 13 84.825 . . 1 . . . . . 14 U C4' . 52045 1 290 . 1 . 1 14 14 U C5 C 13 103.296 . . 1 . . . . . 14 U C5 . 52045 1 291 . 1 . 1 14 14 U C5' C 13 66.084 . . 1 . . . . . 14 U C5' . 52045 1 292 . 1 . 1 14 14 U C6 C 13 141.333 . . 1 . . . . . 14 U C6 . 52045 1 293 . 1 . 1 14 14 U N1 N 15 143.290 . . 1 . . . . . 14 U N1 . 52045 1 294 . 1 . 1 14 14 U N3 N 15 158.237 . . 1 . . . . . 14 U N3 . 52045 1 295 . 1 . 1 14 14 U P P 31 0.547 . . 1 . . . . . 14 U P . 52045 1 296 . 1 . 1 15 15 G H1 H 1 11.297 . . 1 . . . . . 15 G H1 . 52045 1 297 . 1 . 1 15 15 G H1' H 1 6.058 . . 1 . . . . . 15 G H1' . 52045 1 298 . 1 . 1 15 15 G H2' H 1 4.478 . . 1 . . . . . 15 G H2' . 52045 1 299 . 1 . 1 15 15 G H3' H 1 5.519 . . 1 . . . . . 15 G H3' . 52045 1 300 . 1 . 1 15 15 G H4' H 1 4.906 . . 1 . . . . . 15 G H4' . 52045 1 301 . 1 . 1 15 15 G H5' H 1 4.645 . . 2 . . . . . 15 G H5' . 52045 1 302 . 1 . 1 15 15 G H5'' H 1 4.363 . . 2 . . . . . 15 G H5'' . 52045 1 303 . 1 . 1 15 15 G H8 H 1 7.218 . . 1 . . . . . 15 G H8 . 52045 1 304 . 1 . 1 15 15 G H21 H 1 9.213 . . 2 . . . . . 15 G H21 . 52045 1 305 . 1 . 1 15 15 G H22 H 1 7.066 . . 2 . . . . . 15 G H22 . 52045 1 306 . 1 . 1 15 15 G C1' C 13 92.349 . . 1 . . . . . 15 G C1' . 52045 1 307 . 1 . 1 15 15 G C2 C 13 156.219 . . 1 . . . . . 15 G C2 . 52045 1 308 . 1 . 1 15 15 G C2' C 13 73.973 . . 1 . . . . . 15 G C2' . 52045 1 309 . 1 . 1 15 15 G C3' C 13 72.446 . . 1 . . . . . 15 G C3' . 52045 1 310 . 1 . 1 15 15 G C4' C 13 79.614 . . 1 . . . . . 15 G C4' . 52045 1 311 . 1 . 1 15 15 G C5' C 13 67.675 . . 1 . . . . . 15 G C5' . 52045 1 312 . 1 . 1 15 15 G C6 C 13 162.665 . . 1 . . . . . 15 G C6 . 52045 1 313 . 1 . 1 15 15 G C8 C 13 139.499 . . 1 . . . . . 15 G C8 . 52045 1 314 . 1 . 1 15 15 G N1 N 15 142.791 . . 1 . . . . . 15 G N1 . 52045 1 315 . 1 . 1 15 15 G N2 N 15 81.198 . . 1 . . . . . 15 G N2 . 52045 1 316 . 1 . 1 15 15 G N7 N 15 226.847 . . 1 . . . . . 15 G N7 . 52045 1 317 . 1 . 1 15 15 G N9 N 15 168.230 . . 1 . . . . . 15 G N9 . 52045 1 318 . 1 . 1 15 15 G P P 31 -0.460 . . 1 . . . . . 15 G P . 52045 1 319 . 1 . 1 16 16 U H1' H 1 5.718 . . 1 . . . . . 16 U H1' . 52045 1 320 . 1 . 1 16 16 U H2' H 1 4.597 . . 1 . . . . . 16 U H2' . 52045 1 321 . 1 . 1 16 16 U H3 H 1 11.273 . . 1 . . . . . 16 U H3 . 52045 1 322 . 1 . 1 16 16 U H3' H 1 4.236 . . 1 . . . . . 16 U H3' . 52045 1 323 . 1 . 1 16 16 U H4' H 1 4.233 . . 1 . . . . . 16 U H4' . 52045 1 324 . 1 . 1 16 16 U H5 H 1 4.785 . . 1 . . . . . 16 U H5 . 52045 1 325 . 1 . 1 16 16 U H5' H 1 4.687 . . 1 . . . . . 16 U H5' . 52045 1 326 . 1 . 1 16 16 U H5'' H 1 4.375 . . 1 . . . . . 16 U H5'' . 52045 1 327 . 1 . 1 16 16 U H6 H 1 6.768 . . 1 . . . . . 16 U H6 . 52045 1 328 . 1 . 1 16 16 U C1' C 13 88.854 . . 1 . . . . . 16 U C1' . 52045 1 329 . 1 . 1 16 16 U C2 C 13 152.393 . . 1 . . . . . 16 U C2 . 52045 1 330 . 1 . 1 16 16 U C2' C 13 70.160 . . 1 . . . . . 16 U C2' . 52045 1 331 . 1 . 1 16 16 U C3' C 13 71.277 . . 1 . . . . . 16 U C3' . 52045 1 332 . 1 . 1 16 16 U C4' C 13 76.675 . . 1 . . . . . 16 U C4' . 52045 1 333 . 1 . 1 16 16 U C5 C 13 100.505 . . 1 . . . . . 16 U C5 . 52045 1 334 . 1 . 1 16 16 U C5' C 13 61.503 . . 1 . . . . . 16 U C5' . 52045 1 335 . 1 . 1 16 16 U C6 C 13 140.433 . . 1 . . . . . 16 U C6 . 52045 1 336 . 1 . 1 16 16 U N1 N 15 147.649 . . 1 . . . . . 16 U N1 . 52045 1 337 . 1 . 1 16 16 U N3 N 15 157.030 . . 1 . . . . . 16 U N3 . 52045 1 338 . 1 . 1 16 16 U P P 31 -1.254 . . 1 . . . . . 16 U P . 52045 1 339 . 1 . 1 17 17 G H1 H 1 11.373 . . 1 . . . . . 17 G H1 . 52045 1 340 . 1 . 1 17 17 G H1' H 1 5.943 . . 1 . . . . . 17 G H1' . 52045 1 341 . 1 . 1 17 17 G H2' H 1 5.478 . . 1 . . . . . 17 G H2' . 52045 1 342 . 1 . 1 17 17 G H3' H 1 4.663 . . 1 . . . . . 17 G H3' . 52045 1 343 . 1 . 1 17 17 G H4' H 1 4.644 . . 1 . . . . . 17 G H4' . 52045 1 344 . 1 . 1 17 17 G H5' H 1 4.423 . . 2 . . . . . 17 G H5' . 52045 1 345 . 1 . 1 17 17 G H5'' H 1 3.983 . . 2 . . . . . 17 G H5'' . 52045 1 346 . 1 . 1 17 17 G H8 H 1 8.249 . . 1 . . . . . 17 G H8 . 52045 1 347 . 1 . 1 17 17 G H21 H 1 9.725 . . 2 . . . . . 17 G H21 . 52045 1 348 . 1 . 1 17 17 G H22 H 1 9.725 . . 2 . . . . . 17 G H22 . 52045 1 349 . 1 . 1 17 17 G C1' C 13 83.631 . . 1 . . . . . 17 G C1' . 52045 1 350 . 1 . 1 17 17 G C2 C 13 155.749 . . 1 . . . . . 17 G C2 . 52045 1 351 . 1 . 1 17 17 G C2' C 13 71.918 . . 1 . . . . . 17 G C2' . 52045 1 352 . 1 . 1 17 17 G C3' C 13 73.709 . . 1 . . . . . 17 G C3' . 52045 1 353 . 1 . 1 17 17 G C4' C 13 84.674 . . 1 . . . . . 17 G C4' . 52045 1 354 . 1 . 1 17 17 G C5' C 13 66.865 . . 1 . . . . . 17 G C5' . 52045 1 355 . 1 . 1 17 17 G C6 C 13 163.111 . . 1 . . . . . 17 G C6 . 52045 1 356 . 1 . 1 17 17 G C8 C 13 136.317 . . 1 . . . . . 17 G C8 . 52045 1 357 . 1 . 1 17 17 G N1 N 15 144.529 . . 1 . . . . . 17 G N1 . 52045 1 358 . 1 . 1 17 17 G N2 N 15 80.409 . . 1 . . . . . 17 G N2 . 52045 1 359 . 1 . 1 17 17 G N7 N 15 237.853 . . 1 . . . . . 17 G N7 . 52045 1 360 . 1 . 1 17 17 G N9 N 15 166.036 . . 1 . . . . . 17 G N9 . 52045 1 361 . 1 . 1 17 17 G P P 31 -2.935 . . 1 . . . . . 17 G P . 52045 1 362 . 1 . 1 18 18 U H1' H 1 6.101 . . 1 . . . . . 18 U H1' . 52045 1 363 . 1 . 1 18 18 U H2' H 1 4.616 . . 1 . . . . . 18 U H2' . 52045 1 364 . 1 . 1 18 18 U H3' H 1 4.746 . . 1 . . . . . 18 U H3' . 52045 1 365 . 1 . 1 18 18 U H4' H 1 4.587 . . 1 . . . . . 18 U H4' . 52045 1 366 . 1 . 1 18 18 U H5 H 1 5.995 . . 1 . . . . . 18 U H5 . 52045 1 367 . 1 . 1 18 18 U H5' H 1 4.369 . . 2 . . . . . 18 U H5' . 52045 1 368 . 1 . 1 18 18 U H5'' H 1 4.227 . . 2 . . . . . 18 U H5'' . 52045 1 369 . 1 . 1 18 18 U H6 H 1 7.915 . . 1 . . . . . 18 U H6 . 52045 1 370 . 1 . 1 18 18 U C1' C 13 89.116 . . 1 . . . . . 18 U C1' . 52045 1 371 . 1 . 1 18 18 U C2 C 13 151.924 . . 1 . . . . . 18 U C2 . 52045 1 372 . 1 . 1 18 18 U C2' C 13 72.620 . . 1 . . . . . 18 U C2' . 52045 1 373 . 1 . 1 18 18 U C3' C 13 73.851 . . 1 . . . . . 18 U C3' . 52045 1 374 . 1 . 1 18 18 U C4' C 13 82.191 . . 1 . . . . . 18 U C4' . 52045 1 375 . 1 . 1 18 18 U C5 C 13 102.928 . . 1 . . . . . 18 U C5 . 52045 1 376 . 1 . 1 18 18 U C5' C 13 65.638 . . 1 . . . . . 18 U C5' . 52045 1 377 . 1 . 1 18 18 U C6 C 13 142.232 . . 1 . . . . . 18 U C6 . 52045 1 378 . 1 . 1 18 18 U N1 N 15 144.762 . . 1 . . . . . 18 U N1 . 52045 1 379 . 1 . 1 18 18 U N3 N 15 158.635 . . 1 . . . . . 18 U N3 . 52045 1 380 . 1 . 1 18 18 U P P 31 -1.007 . . 1 . . . . . 18 U P . 52045 1 381 . 1 . 1 19 19 G H1 H 1 11.779 . . 1 . . . . . 19 G H1 . 52045 1 382 . 1 . 1 19 19 G H1' H 1 5.744 . . 1 . . . . . 19 G H1' . 52045 1 383 . 1 . 1 19 19 G H2' H 1 5.264 . . 1 . . . . . 19 G H2' . 52045 1 384 . 1 . 1 19 19 G H3' H 1 4.866 . . 1 . . . . . 19 G H3' . 52045 1 385 . 1 . 1 19 19 G H4' H 1 4.694 . . 1 . . . . . 19 G H4' . 52045 1 386 . 1 . 1 19 19 G H5' H 1 4.524 . . 2 . . . . . 19 G H5' . 52045 1 387 . 1 . 1 19 19 G H5'' H 1 4.066 . . 2 . . . . . 19 G H5'' . 52045 1 388 . 1 . 1 19 19 G H8 H 1 7.569 . . 1 . . . . . 19 G H8 . 52045 1 389 . 1 . 1 19 19 G H21 H 1 9.259 . . 2 . . . . . 19 G H21 . 52045 1 390 . 1 . 1 19 19 G H22 H 1 7.090 . . 2 . . . . . 19 G H22 . 52045 1 391 . 1 . 1 19 19 G C1' C 13 88.558 . . 1 . . . . . 19 G C1' . 52045 1 392 . 1 . 1 19 19 G C2 C 13 156.024 . . 1 . . . . . 19 G C2 . 52045 1 393 . 1 . 1 19 19 G C2' C 13 69.321 . . 1 . . . . . 19 G C2' . 52045 1 394 . 1 . 1 19 19 G C3' C 13 74.665 . . 1 . . . . . 19 G C3' . 52045 1 395 . 1 . 1 19 19 G C4' C 13 82.261 . . 1 . . . . . 19 G C4' . 52045 1 396 . 1 . 1 19 19 G C5' C 13 64.395 . . 1 . . . . . 19 G C5' . 52045 1 397 . 1 . 1 19 19 G C6 C 13 162.501 . . 1 . . . . . 19 G C6 . 52045 1 398 . 1 . 1 19 19 G C8 C 13 141.141 . . 1 . . . . . 19 G C8 . 52045 1 399 . 1 . 1 19 19 G N1 N 15 143.605 . . 1 . . . . . 19 G N1 . 52045 1 400 . 1 . 1 19 19 G N2 N 15 81.589 . . 1 . . . . . 19 G N2 . 52045 1 401 . 1 . 1 19 19 G N7 N 15 229.353 . . 1 . . . . . 19 G N7 . 52045 1 402 . 1 . 1 19 19 G N9 N 15 161.806 . . 1 . . . . . 19 G N9 . 52045 1 403 . 1 . 1 19 19 G P P 31 -0.247 . . 1 . . . . . 19 G P . 52045 1 404 . 1 . 1 20 20 U H1' H 1 6.272 . . 1 . . . . . 20 U H1' . 52045 1 405 . 1 . 1 20 20 U H2' H 1 4.573 . . 1 . . . . . 20 U H2' . 52045 1 406 . 1 . 1 20 20 U H3' H 1 4.698 . . 1 . . . . . 20 U H3' . 52045 1 407 . 1 . 1 20 20 U H4' H 1 4.683 . . 1 . . . . . 20 U H4' . 52045 1 408 . 1 . 1 20 20 U H5 H 1 5.981 . . 1 . . . . . 20 U H5 . 52045 1 409 . 1 . 1 20 20 U H5' H 1 4.468 . . 2 . . . . . 20 U H5' . 52045 1 410 . 1 . 1 20 20 U H5'' H 1 4.147 . . 2 . . . . . 20 U H5'' . 52045 1 411 . 1 . 1 20 20 U H6 H 1 8.047 . . 1 . . . . . 20 U H6 . 52045 1 412 . 1 . 1 20 20 U C1' C 13 86.234 . . 1 . . . . . 20 U C1' . 52045 1 413 . 1 . 1 20 20 U C2 C 13 152.393 . . 1 . . . . . 20 U C2 . 52045 1 414 . 1 . 1 20 20 U C2' C 13 72.858 . . 1 . . . . . 20 U C2' . 52045 1 415 . 1 . 1 20 20 U C3' C 13 76.035 . . 1 . . . . . 20 U C3' . 52045 1 416 . 1 . 1 20 20 U C4' C 13 84.825 . . 1 . . . . . 20 U C4' . 52045 1 417 . 1 . 1 20 20 U C5 C 13 103.296 . . 1 . . . . . 20 U C5 . 52045 1 418 . 1 . 1 20 20 U C5' C 13 66.084 . . 1 . . . . . 20 U C5' . 52045 1 419 . 1 . 1 20 20 U C6 C 13 141.333 . . 1 . . . . . 20 U C6 . 52045 1 420 . 1 . 1 20 20 U N1 N 15 143.290 . . 1 . . . . . 20 U N1 . 52045 1 421 . 1 . 1 20 20 U N3 N 15 158.237 . . 1 . . . . . 20 U N3 . 52045 1 422 . 1 . 1 20 20 U P P 31 0.547 . . 1 . . . . . 20 U P . 52045 1 423 . 1 . 1 21 21 G H1 H 1 11.318 . . 1 . . . . . 21 G H1 . 52045 1 424 . 1 . 1 21 21 G H1' H 1 6.058 . . 1 . . . . . 21 G H1' . 52045 1 425 . 1 . 1 21 21 G H2' H 1 4.478 . . 1 . . . . . 21 G H2' . 52045 1 426 . 1 . 1 21 21 G H3' H 1 5.519 . . 1 . . . . . 21 G H3' . 52045 1 427 . 1 . 1 21 21 G H4' H 1 4.906 . . 1 . . . . . 21 G H4' . 52045 1 428 . 1 . 1 21 21 G H5' H 1 4.645 . . 2 . . . . . 21 G H5' . 52045 1 429 . 1 . 1 21 21 G H5'' H 1 4.363 . . 2 . . . . . 21 G H5'' . 52045 1 430 . 1 . 1 21 21 G H8 H 1 7.218 . . 1 . . . . . 21 G H8 . 52045 1 431 . 1 . 1 21 21 G H21 H 1 9.213 . . 2 . . . . . 21 G H21 . 52045 1 432 . 1 . 1 21 21 G H22 H 1 7.066 . . 2 . . . . . 21 G H22 . 52045 1 433 . 1 . 1 21 21 G C1' C 13 92.349 . . 1 . . . . . 21 G C1' . 52045 1 434 . 1 . 1 21 21 G C2 C 13 156.286 . . 1 . . . . . 21 G C2 . 52045 1 435 . 1 . 1 21 21 G C2' C 13 73.973 . . 1 . . . . . 21 G C2' . 52045 1 436 . 1 . 1 21 21 G C3' C 13 72.446 . . 1 . . . . . 21 G C3' . 52045 1 437 . 1 . 1 21 21 G C4' C 13 79.614 . . 1 . . . . . 21 G C4' . 52045 1 438 . 1 . 1 21 21 G C5' C 13 67.675 . . 1 . . . . . 21 G C5' . 52045 1 439 . 1 . 1 21 21 G C6 C 13 162.636 . . 1 . . . . . 21 G C6 . 52045 1 440 . 1 . 1 21 21 G C8 C 13 139.499 . . 1 . . . . . 21 G C8 . 52045 1 441 . 1 . 1 21 21 G N1 N 15 142.859 . . 1 . . . . . 21 G N1 . 52045 1 442 . 1 . 1 21 21 G N2 N 15 81.198 . . 1 . . . . . 21 G N2 . 52045 1 443 . 1 . 1 21 21 G N7 N 15 226.847 . . 1 . . . . . 21 G N7 . 52045 1 444 . 1 . 1 21 21 G N9 N 15 168.230 . . 1 . . . . . 21 G N9 . 52045 1 445 . 1 . 1 21 21 G P P 31 -0.460 . . 1 . . . . . 21 G P . 52045 1 446 . 1 . 1 22 22 U H1' H 1 5.718 . . 1 . . . . . 22 U H1' . 52045 1 447 . 1 . 1 22 22 U H2' H 1 4.597 . . 1 . . . . . 22 U H2' . 52045 1 448 . 1 . 1 22 22 U H3 H 1 11.273 . . 1 . . . . . 22 U H3 . 52045 1 449 . 1 . 1 22 22 U H3' H 1 4.236 . . 1 . . . . . 22 U H3' . 52045 1 450 . 1 . 1 22 22 U H4' H 1 4.232 . . 1 . . . . . 22 U H4' . 52045 1 451 . 1 . 1 22 22 U H5 H 1 4.785 . . 1 . . . . . 22 U H5 . 52045 1 452 . 1 . 1 22 22 U H5' H 1 4.687 . . 2 . . . . . 22 U H5' . 52045 1 453 . 1 . 1 22 22 U H5'' H 1 4.375 . . 2 . . . . . 22 U H5'' . 52045 1 454 . 1 . 1 22 22 U H6 H 1 6.768 . . 1 . . . . . 22 U H6 . 52045 1 455 . 1 . 1 22 22 U C1' C 13 88.854 . . 1 . . . . . 22 U C1' . 52045 1 456 . 1 . 1 22 22 U C2 C 13 152.393 . . 1 . . . . . 22 U C2 . 52045 1 457 . 1 . 1 22 22 U C2' C 13 70.160 . . 1 . . . . . 22 U C2' . 52045 1 458 . 1 . 1 22 22 U C3' C 13 71.290 . . 1 . . . . . 22 U C3' . 52045 1 459 . 1 . 1 22 22 U C4' C 13 76.675 . . 1 . . . . . 22 U C4' . 52045 1 460 . 1 . 1 22 22 U C5 C 13 100.505 . . 1 . . . . . 22 U C5 . 52045 1 461 . 1 . 1 22 22 U C5' C 13 61.503 . . 1 . . . . . 22 U C5' . 52045 1 462 . 1 . 1 22 22 U C6 C 13 140.433 . . 1 . . . . . 22 U C6 . 52045 1 463 . 1 . 1 22 22 U N1 N 15 147.649 . . 1 . . . . . 22 U N1 . 52045 1 464 . 1 . 1 22 22 U N3 N 15 157.030 . . 1 . . . . . 22 U N3 . 52045 1 465 . 1 . 1 22 22 U P P 31 -1.254 . . 1 . . . . . 22 U P . 52045 1 466 . 1 . 1 23 23 G H1 H 1 11.490 . . 1 . . . . . 23 G H1 . 52045 1 467 . 1 . 1 23 23 G H1' H 1 5.902 . . 1 . . . . . 23 G H1' . 52045 1 468 . 1 . 1 23 23 G H2' H 1 5.454 . . 1 . . . . . 23 G H2' . 52045 1 469 . 1 . 1 23 23 G H3' H 1 4.670 . . 1 . . . . . 23 G H3' . 52045 1 470 . 1 . 1 23 23 G H4' H 1 4.655 . . 1 . . . . . 23 G H4' . 52045 1 471 . 1 . 1 23 23 G H5' H 1 4.388 . . 2 . . . . . 23 G H5' . 52045 1 472 . 1 . 1 23 23 G H5'' H 1 4.046 . . 2 . . . . . 23 G H5'' . 52045 1 473 . 1 . 1 23 23 G H8 H 1 8.249 . . 1 . . . . . 23 G H8 . 52045 1 474 . 1 . 1 23 23 G H21 H 1 9.656 . . 2 . . . . . 23 G H21 . 52045 1 475 . 1 . 1 23 23 G H22 H 1 9.656 . . 2 . . . . . 23 G H22 . 52045 1 476 . 1 . 1 23 23 G C1' C 13 83.608 . . 1 . . . . . 23 G C1' . 52045 1 477 . 1 . 1 23 23 G C2 C 13 155.780 . . 1 . . . . . 23 G C2 . 52045 1 478 . 1 . 1 23 23 G C2' C 13 72.042 . . 1 . . . . . 23 G C2' . 52045 1 479 . 1 . 1 23 23 G C3' C 13 73.588 . . 1 . . . . . 23 G C3' . 52045 1 480 . 1 . 1 23 23 G C4' C 13 84.238 . . 1 . . . . . 23 G C4' . 52045 1 481 . 1 . 1 23 23 G C5' C 13 66.743 . . 1 . . . . . 23 G C5' . 52045 1 482 . 1 . 1 23 23 G C6 C 13 163.132 . . 1 . . . . . 23 G C6 . 52045 1 483 . 1 . 1 23 23 G C8 C 13 136.317 . . 1 . . . . . 23 G C8 . 52045 1 484 . 1 . 1 23 23 G N1 N 15 144.807 . . 1 . . . . . 23 G N1 . 52045 1 485 . 1 . 1 23 23 G N2 N 15 79.719 . . 1 . . . . . 23 G N2 . 52045 1 486 . 1 . 1 23 23 G N7 N 15 237.853 . . 1 . . . . . 23 G N7 . 52045 1 487 . 1 . 1 23 23 G N9 N 15 166.091 . . 1 . . . . . 23 G N9 . 52045 1 488 . 1 . 1 23 23 G P P 31 -3.024 . . 1 . . . . . 23 G P . 52045 1 489 . 1 . 1 24 24 U H1' H 1 5.948 . . 1 . . . . . 24 U H1' . 52045 1 490 . 1 . 1 24 24 U H2' H 1 4.294 . . 1 . . . . . 24 U H2' . 52045 1 491 . 1 . 1 24 24 U H3' H 1 4.354 . . 1 . . . . . 24 U H3' . 52045 1 492 . 1 . 1 24 24 U H4' H 1 4.268 . . 1 . . . . . 24 U H4' . 52045 1 493 . 1 . 1 24 24 U H5 H 1 6.021 . . 1 . . . . . 24 U H5 . 52045 1 494 . 1 . 1 24 24 U H5' H 1 4.353 . . 2 . . . . . 24 U H5' . 52045 1 495 . 1 . 1 24 24 U H5'' H 1 4.263 . . 2 . . . . . 24 U H5'' . 52045 1 496 . 1 . 1 24 24 U H6 H 1 7.977 . . 1 . . . . . 24 U H6 . 52045 1 497 . 1 . 1 24 24 U C1' C 13 88.545 . . 1 . . . . . 24 U C1' . 52045 1 498 . 1 . 1 24 24 U C2 C 13 151.870 . . 1 . . . . . 24 U C2 . 52045 1 499 . 1 . 1 24 24 U C2' C 13 73.778 . . 1 . . . . . 24 U C2' . 52045 1 500 . 1 . 1 24 24 U C3' C 13 69.612 . . 1 . . . . . 24 U C3' . 52045 1 501 . 1 . 1 24 24 U C4' C 13 82.839 . . 1 . . . . . 24 U C4' . 52045 1 502 . 1 . 1 24 24 U C5 C 13 102.648 . . 1 . . . . . 24 U C5 . 52045 1 503 . 1 . 1 24 24 U C5' C 13 64.786 . . 1 . . . . . 24 U C5' . 52045 1 504 . 1 . 1 24 24 U C6 C 13 141.531 . . 1 . . . . . 24 U C6 . 52045 1 505 . 1 . 1 24 24 U N1 N 15 145.703 . . 1 . . . . . 24 U N1 . 52045 1 506 . 1 . 1 24 24 U N3 N 15 158.609 . . 1 . . . . . 24 U N3 . 52045 1 507 . 1 . 1 24 24 U P P 31 -0.164 . . 1 . . . . . 24 U P . 52045 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 52045 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name GU12_star _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 6 '2D H,N HCN BEST' . . . 52045 2 7 '2D 1H-13C HSQC sensitivity-enhanced CC decoupled' . . . 52045 2 10 '2D 1H-15N HSQC BEST' . . . 52045 2 17 '2D 1H-13C HSQC constant-time' . . . 52045 2 18 '3D HCP sensitivity-enhanced' . . . 52045 2 22 '2D H,N HCN BEST' . . . 52045 2 24 '2D 1H-15N HSQC long-range' . . . 52045 2 26 '2D 1H-15N HSQC BEST' . . . 52045 2 27 '3D H,N,N NOESY-1H,15N-HSQC' . . . 52045 2 28 '2D 1H-15N HSQC BEST' . . . 52045 2 37 '2D 1H-13C HSQC constant-time' . . . 52045 2 38 '3D HCP sensitivity-enhanced' . . . 52045 2 64 '2D 1H-13C HSQC sensitivity-enhanced CC decoupled' . . . 52045 2 65 '2D 1H-13C HSQC sensitivity-enhanced CC decoupled' . . . 52045 2 66 '2D 1H-15N HSQC long-range' . . . 52045 2 67 '2D 13C-15N CON' . . . 52045 2 68 '2D 13C-15N CON' . . . 52045 2 69 '2D 1H-13C HN(CA)CO' . . . 52045 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 4 $software_4 . . 52045 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 24 24 U H1' H 1 5.819 . . 1 . . . . . 24 U H1' . 52045 2 2 . 1 . 1 24 24 U H6 H 1 7.841 . . 1 . . . . . 24 U H6 . 52045 2 3 . 1 . 1 24 24 U C1' C 13 88.195 . . 1 . . . . . 24 U C1' . 52045 2 4 . 1 . 1 24 24 U C6 C 13 141.355 . . 1 . . . . . 24 U C6 . 52045 2 stop_ save_