data_34919 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34919 _Entry.Title ; Dynamic structure of the apical stem loop of the stem loop 2 motif (s2m) from SCoV-2 Delta variant. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-06-05 _Entry.Accession_date 2024-06-05 _Entry.Last_release_date 2025-06-17 _Entry.Original_release_date 2025-06-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. 'Wirtz Martin' M. A. . . 34919 2 T. Matzel T. . . . 34919 3 J. Makowski J. . . . 34919 4 A. Kensinger A. . . . 34919 5 A. Herr A. . . . 34919 6 A. Wacker A. . . . 34919 7 C. Richter C. . . . 34919 8 H. Jonker H. R.A. . . 34919 9 J. Evanseck J. . . . 34919 10 H. Schwalbe H. . . . 34919 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Covid-19 . 34919 'Molecular dynamic simulations' . 34919 'NMR Assignment' . 34919 'NMR dynamics' . 34919 RNA . 34919 s2m . 34919 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34919 spectral_peak_list 1 34919 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 215 34919 '15N chemical shifts' 48 34919 '1H chemical shifts' 204 34919 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-06-24 . original BMRB . 34919 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9FM4 'BMRB Entry Tracking System' 34919 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34919 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Characterization of structure and dynamics of the apical stem loop of s2m from SCoV-2 Delta by NMR spectroscopy, validated by MD and SAXS ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. 'Wirtz Martin' M. A. . . 34919 1 2 T. Matzel T. . . . 34919 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34919 _Assembly.ID 1 _Assembly.Name 'RNA (25-MER)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34919 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34919 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGCACUCGGAGUACGAUCGA GUGCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'C738G; U760C; A761C' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8068.861 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Sequence numbering corresponds to position in the RNA genome -29,000' _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 1 737 G . 34919 1 2 738 G . 34919 1 3 739 C . 34919 1 4 740 A . 34919 1 5 741 C . 34919 1 6 742 U . 34919 1 7 743 C . 34919 1 8 744 G . 34919 1 9 745 G . 34919 1 10 746 A . 34919 1 11 747 G . 34919 1 12 748 U . 34919 1 13 749 A . 34919 1 14 750 C . 34919 1 15 751 G . 34919 1 16 752 A . 34919 1 17 753 U . 34919 1 18 754 C . 34919 1 19 755 G . 34919 1 20 756 A . 34919 1 21 757 G . 34919 1 22 758 U . 34919 1 23 759 G . 34919 1 24 760 C . 34919 1 25 761 C . 34919 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 34919 1 . G 2 2 34919 1 . C 3 3 34919 1 . A 4 4 34919 1 . C 5 5 34919 1 . U 6 6 34919 1 . C 7 7 34919 1 . G 8 8 34919 1 . G 9 9 34919 1 . A 10 10 34919 1 . G 11 11 34919 1 . U 12 12 34919 1 . A 13 13 34919 1 . C 14 14 34919 1 . G 15 15 34919 1 . A 16 16 34919 1 . U 17 17 34919 1 . C 18 18 34919 1 . G 19 19 34919 1 . A 20 20 34919 1 . G 21 21 34919 1 . U 22 22 34919 1 . G 23 23 34919 1 . C 24 24 34919 1 . C 25 25 34919 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34919 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 2697049 organism . 'SARS coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 34919 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 34919 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34919 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34919 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 250 uM [U-100% 13C; U-100% 15N] s2m Delta_short RNA, 25 mM dipotassium hydrogen orthophosphate/potassium dihydrogen phosphate, 50 mM potassium chloride, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 's2m Delta_short RNA' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 250 . . uM . . . . 34919 1 2 'dipotassium hydrogen orthophosphate/potassium dihydrogen phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 34919 1 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34919 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34919 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1700 uM [U-100% 13C; U-100% 15N] s2m Delta_short RNA, 25 mM dipotassium hydrogen orthophosphate/potassium dihydrogen phosphate, 50 mM potassium chloride, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 's2m Delta_short RNA' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1700 . . uM . . . . 34919 2 2 'dipotassium hydrogen orthophosphate/potassium dihydrogen phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 34919 2 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34919 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34919 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 150 uM [U-100% 13C; U-100% 15N] s2m Delta_short RNA, 25 mM dipotassium hydrogen orthophosphate/potassium dihydrogen phosphate, 50 mM potassium chloride, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 's2m Delta_short RNA' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 150 . . uM . . . . 34919 3 2 'dipotassium hydrogen orthophosphate/potassium dihydrogen phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 34919 3 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34919 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 34919 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 150 uM [U-13C; U-15N]-Ade; U[U-13C; U-15N]-Ura s2m Delta_short RNA, 25 mM dipotassium hydrogen orthophosphate/potassium dihydrogen phosphate, 50 mM potassium chloride, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 's2m Delta_short RNA' '[U-13C; U-15N]-Ade; U[U-13C; U-15N]-Ura' . . 1 $entity_1 . . 150 . . uM . . . . 34919 4 2 'dipotassium hydrogen orthophosphate/potassium dihydrogen phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 34919 4 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34919 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 34919 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 200 uM [U-13C; U-15N]-Cyt s2m Delta_short RNA, 25 mM dipotassium hydrogen orthophosphate/potassium dihydrogen phosphate, 50 mM potassium chloride, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 's2m Delta_short RNA' '[U-13C; U-15N]-Cyt' . . 1 $entity_1 . . 200 . . uM . . . . 34919 5 2 'dipotassium hydrogen orthophosphate/potassium dihydrogen phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 34919 5 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34919 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 34919 _Sample.ID 6 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 700 uM [U-13C; U-15N]-Cyt s2m Delta_short RNA, 25 mM dipotassium hydrogen orthophosphate/potassium dihydrogen phosphate, 50 mM potassium chloride, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 's2m Delta_short RNA' '[U-13C; U-15N]-Cyt' . . 1 $entity_1 . . 700 . . uM . . . . 34919 6 2 'dipotassium hydrogen orthophosphate/potassium dihydrogen phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 34919 6 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 34919 6 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34919 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 75 . mM 34919 1 pH 6.2 . pH 34919 1 pressure 1 . atm 34919 1 temperature 283 . K 34919 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 34919 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 75 . mM 34919 2 pH 6.2 . pH 34919 2 pressure 1 . atm 34919 2 temperature 298 . K 34919 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 34919 _Sample_condition_list.ID 3 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 75 . mM 34919 3 pH 6.2 . pH 34919 3 pressure 1 . atm 34919 3 temperature 298 . K 34919 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34919 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee W, Tonelli M, Markley JL' . . 34919 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34919 1 'peak picking' . 34919 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34919 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34919 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34919 2 'structure calculation' . 34919 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34919 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34919 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34919 3 'data analysis' . 34919 3 processing . 34919 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34919 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34919 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 34919 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 34919 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_5 _NMR_spectrometer.Entry_ID 34919 _NMR_spectrometer.ID 5 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34919 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 600 . . . 34919 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 800 . . . 34919 1 3 NMR_spectrometer_3 Bruker 'AVANCE III HD' . 800 . . . 34919 1 4 NMR_spectrometer_4 Bruker 'AVANCE III' . 700 . . . 34919 1 5 NMR_spectrometer_5 Bruker 'AVANCE NEO' . 900 . . . 34919 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 34919 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34919 1 2 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34919 1 3 '3D HNN-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34919 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34919 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34919 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34919 1 7 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34919 1 8 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34919 1 9 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34919 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34919 1 11 '2D 1H-15N HSQC 2J' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34919 1 12 '2D 1H-13C HSQC LR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34919 1 13 '2D 1H-1H NOESY' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 3 $sample_conditions_3 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34919 1 14 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34919 1 15 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34919 1 16 '2D 1H-13C HSQC LR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34919 1 17 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34919 1 18 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 34919 1 19 '2D 1H-13C HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 34919 1 20 '2D 1H-13C HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34919 1 21 '2D 1H-13C HSQC' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34919 1 22 '3D HCN' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34919 1 23 '2D HCCNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34919 1 24 '3D TROSY-HCCH-COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34919 1 25 3D-NOESY no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34919 1 26 4D-HMQC-NOESY-HMQC no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 34919 1 27 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34919 1 28 '3D fw-HCCH-TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34919 1 29 '3D fw-HCCH-TOCSY' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34919 1 30 '3D fw-HCCH-TOCSY' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34919 1 31 '2D CN-HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34919 1 32 '2D 1H-15N CPMG NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34919 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 34919 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 34919 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 34919 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34919 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 34919 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _Assigned_chem_shift_list.Chem_shift_reference_ID 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 ; Data Block 1 283 K NMR experiment 1-5 Data Block 2 298 K NMR experiment 6-12 Data Block 3 308 K NMR experiment 13-32 ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34919 1 2 '2D 1H-15N TROSY' . . . 34919 1 3 '3D HNN-COSY' . . . 34919 1 4 '3D HNCO' . . . 34919 1 5 '2D 1H-13C HSQC' . . . 34919 1 6 '2D 1H-1H NOESY' . . . 34919 1 7 '2D 1H-15N TROSY' . . . 34919 1 8 '2D 1H-15N HSQC NH2 only' . . . 34919 1 9 '3D HNCO' . . . 34919 1 10 '2D 1H-13C HSQC' . . . 34919 1 11 '2D 1H-15N HSQC 2J' . . . 34919 1 12 '2D 1H-13C HSQC LR' . . . 34919 1 13 '2D 1H-1H NOESY' . . . 34919 1 14 '2D 1H-15N TROSY' . . . 34919 1 15 '3D HNCO' . . . 34919 1 16 '2D 1H-13C HSQC LR' . . . 34919 1 17 '2D 1H-13C HSQC' . . . 34919 1 18 '2D 1H-13C HSQC' . . . 34919 1 19 '2D 1H-13C HSQC' . . . 34919 1 20 '2D 1H-13C HSQC' . . . 34919 1 21 '2D 1H-13C HSQC' . . . 34919 1 22 '3D HCN' . . . 34919 1 23 '2D HCCNH' . . . 34919 1 24 '3D TROSY-HCCH-COSY' . . . 34919 1 25 3D-NOESY . . . 34919 1 26 4D-HMQC-NOESY-HMQC . . . 34919 1 27 '3D HCCH-TOCSY' . . . 34919 1 28 '3D fw-HCCH-TOCSY' . . . 34919 1 29 '3D fw-HCCH-TOCSY' . . . 34919 1 30 '3D fw-HCCH-TOCSY' . . . 34919 1 31 '2D CN-HSQC' . . . 34919 1 32 '2D 1H-15N CPMG NOESY' . . . 34919 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 G H1' H 1 5.815 0.01 . . . . . . A 737 G H1' . 34919 1 2 . 1 . 1 1 1 G H2' H 1 4.928 0.00 . . . . . . A 737 G H2' . 34919 1 3 . 1 . 1 1 1 G H4' H 1 4.557 0.00 . . . . . . A 737 G H4' . 34919 1 4 . 1 . 1 1 1 G H5' H 1 4.415 0.00 . . . . . . A 737 G H5' . 34919 1 5 . 1 . 1 1 1 G H5'' H 1 4.280 0.00 . . . . . . A 737 G H5'' . 34919 1 6 . 1 . 1 1 1 G H8 H 1 8.121 0.01 . . . . . . A 737 G H8 . 34919 1 7 . 1 . 1 1 1 G H22 H 1 7.091 0.00 . . . . . . A 737 G H22 . 34919 1 8 . 1 . 1 1 1 G C1' C 13 91.221 0.05 . . . . . . A 737 G C1' . 34919 1 9 . 1 . 1 1 1 G C2 C 13 155.599 0.01 . . . . . . A 737 G C2 . 34919 1 10 . 1 . 1 1 1 G C2' C 13 74.971 0.09 . . . . . . A 737 G C2' . 34919 1 11 . 1 . 1 1 1 G C4 C 13 152.342 0.00 . . . . . . A 737 G C4 . 34919 1 12 . 1 . 1 1 1 G C4' C 13 83.482 0.04 . . . . . . A 737 G C4' . 34919 1 13 . 1 . 1 1 1 G C5 C 13 118.427 0.00 . . . . . . A 737 G C5 . 34919 1 14 . 1 . 1 1 1 G C5' C 13 67.335 0.03 . . . . . . A 737 G C5' . 34919 1 15 . 1 . 1 1 1 G C8 C 13 139.050 0.04 . . . . . . A 737 G C8 . 34919 1 16 . 1 . 1 1 1 G N2 N 15 75.224 0.00 . . . . . . A 737 G N2 . 34919 1 17 . 1 . 1 2 2 G H1 H 1 13.273 0.01 . . . . . . A 738 G H1 . 34919 1 18 . 1 . 1 2 2 G H1' H 1 5.899 0.01 . . . . . . A 738 G H1' . 34919 1 19 . 1 . 1 2 2 G H2' H 1 4.542 0.01 . . . . . . A 738 G H2' . 34919 1 20 . 1 . 1 2 2 G H3' H 1 4.361 0.00 . . . . . . A 738 G H3' . 34919 1 21 . 1 . 1 2 2 G H4' H 1 4.548 0.00 . . . . . . A 738 G H4' . 34919 1 22 . 1 . 1 2 2 G H5' H 1 4.510 0.00 . . . . . . A 738 G H5' . 34919 1 23 . 1 . 1 2 2 G H5'' H 1 4.282 0.00 . . . . . . A 738 G H5'' . 34919 1 24 . 1 . 1 2 2 G H8 H 1 7.606 0.01 . . . . . . A 738 G H8 . 34919 1 25 . 1 . 1 2 2 G H22 H 1 7.198 0.00 . . . . . . A 738 G H22 . 34919 1 26 . 1 . 1 2 2 G C1' C 13 92.972 0.02 . . . . . . A 738 G C1' . 34919 1 27 . 1 . 1 2 2 G C2 C 13 156.306 0.03 . . . . . . A 738 G C2 . 34919 1 28 . 1 . 1 2 2 G C2' C 13 75.428 0.02 . . . . . . A 738 G C2' . 34919 1 29 . 1 . 1 2 2 G C3' C 13 73.111 0.00 . . . . . . A 738 G C3' . 34919 1 30 . 1 . 1 2 2 G C4 C 13 151.521 0.00 . . . . . . A 738 G C4 . 34919 1 31 . 1 . 1 2 2 G C4' C 13 82.497 0.00 . . . . . . A 738 G C4' . 34919 1 32 . 1 . 1 2 2 G C5 C 13 118.332 0.02 . . . . . . A 738 G C5 . 34919 1 33 . 1 . 1 2 2 G C5' C 13 66.279 0.00 . . . . . . A 738 G C5' . 34919 1 34 . 1 . 1 2 2 G C6 C 13 160.963 0.03 . . . . . . A 738 G C6 . 34919 1 35 . 1 . 1 2 2 G C8 C 13 136.854 0.04 . . . . . . A 738 G C8 . 34919 1 36 . 1 . 1 2 2 G N1 N 15 148.427 0.00 . . . . . . A 738 G N1 . 34919 1 37 . 1 . 1 2 2 G N2 N 15 74.690 0.00 . . . . . . A 738 G N2 . 34919 1 38 . 1 . 1 2 2 G N9 N 15 169.408 0.00 . . . . . . A 738 G N9 . 34919 1 39 . 1 . 1 3 3 C H1' H 1 5.539 0.00 . . . . . . A 739 C H1' . 34919 1 40 . 1 . 1 3 3 C H2' H 1 4.534 0.00 . . . . . . A 739 C H2' . 34919 1 41 . 1 . 1 3 3 C H3' H 1 4.561 0.00 . . . . . . A 739 C H3' . 34919 1 42 . 1 . 1 3 3 C H4' H 1 4.419 0.00 . . . . . . A 739 C H4' . 34919 1 43 . 1 . 1 3 3 C H5 H 1 5.293 0.00 . . . . . . A 739 C H5 . 34919 1 44 . 1 . 1 3 3 C H5' H 1 4.587 0.00 . . . . . . A 739 C H5' . 34919 1 45 . 1 . 1 3 3 C H5'' H 1 4.137 0.00 . . . . . . A 739 C H5'' . 34919 1 46 . 1 . 1 3 3 C H6 H 1 7.696 0.01 . . . . . . A 739 C H6 . 34919 1 47 . 1 . 1 3 3 C C1' C 13 93.818 0.04 . . . . . . A 739 C C1' . 34919 1 48 . 1 . 1 3 3 C C2' C 13 75.433 0.03 . . . . . . A 739 C C2' . 34919 1 49 . 1 . 1 3 3 C C3' C 13 72.344 0.01 . . . . . . A 739 C C3' . 34919 1 50 . 1 . 1 3 3 C C4 C 13 167.859 0.00 . . . . . . A 739 C C4 . 34919 1 51 . 1 . 1 3 3 C C4' C 13 81.880 0.00 . . . . . . A 739 C C4' . 34919 1 52 . 1 . 1 3 3 C C5 C 13 97.443 0.00 . . . . . . A 739 C C5 . 34919 1 53 . 1 . 1 3 3 C C5' C 13 64.520 0.01 . . . . . . A 739 C C5' . 34919 1 54 . 1 . 1 3 3 C C6 C 13 140.796 0.10 . . . . . . A 739 C C6 . 34919 1 55 . 1 . 1 3 3 C N1 N 15 150.921 0.01 . . . . . . A 739 C N1 . 34919 1 56 . 1 . 1 3 3 C N4 N 15 98.009 0.00 . . . . . . A 739 C N4 . 34919 1 57 . 1 . 1 4 4 A H1' H 1 5.959 0.01 . . . . . . A 740 A H1' . 34919 1 58 . 1 . 1 4 4 A H2 H 1 7.412 0.01 . . . . . . A 740 A H2 . 34919 1 59 . 1 . 1 4 4 A H2' H 1 4.590 0.00 . . . . . . A 740 A H2' . 34919 1 60 . 1 . 1 4 4 A H3' H 1 4.637 0.00 . . . . . . A 740 A H3' . 34919 1 61 . 1 . 1 4 4 A H4' H 1 4.507 0.01 . . . . . . A 740 A H4' . 34919 1 62 . 1 . 1 4 4 A H5' H 1 4.564 0.00 . . . . . . A 740 A H5' . 34919 1 63 . 1 . 1 4 4 A H5'' H 1 4.170 0.00 . . . . . . A 740 A H5'' . 34919 1 64 . 1 . 1 4 4 A H8 H 1 8.026 0.01 . . . . . . A 740 A H8 . 34919 1 65 . 1 . 1 4 4 A C1' C 13 93.056 0.02 . . . . . . A 740 A C1' . 34919 1 66 . 1 . 1 4 4 A C2 C 13 153.274 0.03 . . . . . . A 740 A C2 . 34919 1 67 . 1 . 1 4 4 A C2' C 13 75.681 0.01 . . . . . . A 740 A C2' . 34919 1 68 . 1 . 1 4 4 A C3' C 13 73.087 0.01 . . . . . . A 740 A C3' . 34919 1 69 . 1 . 1 4 4 A C4 C 13 148.799 0.06 . . . . . . A 740 A C4 . 34919 1 70 . 1 . 1 4 4 A C4' C 13 82.059 0.02 . . . . . . A 740 A C4' . 34919 1 71 . 1 . 1 4 4 A C5 C 13 120.468 0.03 . . . . . . A 740 A C5 . 34919 1 72 . 1 . 1 4 4 A C5' C 13 65.341 0.03 . . . . . . A 740 A C5' . 34919 1 73 . 1 . 1 4 4 A C6 C 13 157.418 0.03 . . . . . . A 740 A C6 . 34919 1 74 . 1 . 1 4 4 A C8 C 13 139.401 0.03 . . . . . . A 740 A C8 . 34919 1 75 . 1 . 1 4 4 A N6 N 15 83.884 0.00 . . . . . . A 740 A N6 . 34919 1 76 . 1 . 1 4 4 A N9 N 15 170.723 0.00 . . . . . . A 740 A N9 . 34919 1 77 . 1 . 1 5 5 C H1' H 1 5.374 0.02 . . . . . . A 741 C H1' . 34919 1 78 . 1 . 1 5 5 C H2' H 1 4.230 0.00 . . . . . . A 741 C H2' . 34919 1 79 . 1 . 1 5 5 C H3' H 1 4.345 0.00 . . . . . . A 741 C H3' . 34919 1 80 . 1 . 1 5 5 C H4' H 1 4.415 0.00 . . . . . . A 741 C H4' . 34919 1 81 . 1 . 1 5 5 C H5 H 1 5.248 0.00 . . . . . . A 741 C H5 . 34919 1 82 . 1 . 1 5 5 C H5' H 1 4.513 0.01 . . . . . . A 741 C H5' . 34919 1 83 . 1 . 1 5 5 C H5'' H 1 4.069 0.00 . . . . . . A 741 C H5'' . 34919 1 84 . 1 . 1 5 5 C H6 H 1 7.483 0.01 . . . . . . A 741 C H6 . 34919 1 85 . 1 . 1 5 5 C C1' C 13 93.900 0.03 . . . . . . A 741 C C1' . 34919 1 86 . 1 . 1 5 5 C C2' C 13 75.588 0.03 . . . . . . A 741 C C2' . 34919 1 87 . 1 . 1 5 5 C C3' C 13 72.513 0.05 . . . . . . A 741 C C3' . 34919 1 88 . 1 . 1 5 5 C C4 C 13 167.442 0.00 . . . . . . A 741 C C4 . 34919 1 89 . 1 . 1 5 5 C C4' C 13 82.003 0.10 . . . . . . A 741 C C4' . 34919 1 90 . 1 . 1 5 5 C C5 C 13 97.205 0.00 . . . . . . A 741 C C5 . 34919 1 91 . 1 . 1 5 5 C C5' C 13 64.879 0.02 . . . . . . A 741 C C5' . 34919 1 92 . 1 . 1 5 5 C C6 C 13 140.761 0.07 . . . . . . A 741 C C6 . 34919 1 93 . 1 . 1 5 5 C N1 N 15 150.988 0.00 . . . . . . A 741 C N1 . 34919 1 94 . 1 . 1 5 5 C N4 N 15 98.389 0.00 . . . . . . A 741 C N4 . 34919 1 95 . 1 . 1 6 6 U H1' H 1 5.545 0.02 . . . . . . A 742 U H1' . 34919 1 96 . 1 . 1 6 6 U H2' H 1 4.470 0.00 . . . . . . A 742 U H2' . 34919 1 97 . 1 . 1 6 6 U H3 H 1 14.020 0.00 . . . . . . A 742 U H3 . 34919 1 98 . 1 . 1 6 6 U H3' H 1 4.509 0.00 . . . . . . A 742 U H3' . 34919 1 99 . 1 . 1 6 6 U H4' H 1 4.419 0.00 . . . . . . A 742 U H4' . 34919 1 100 . 1 . 1 6 6 U H5 H 1 5.330 0.00 . . . . . . A 742 U H5 . 34919 1 101 . 1 . 1 6 6 U H5' H 1 4.553 0.00 . . . . . . A 742 U H5' . 34919 1 102 . 1 . 1 6 6 U H5'' H 1 4.082 0.00 . . . . . . A 742 U H5'' . 34919 1 103 . 1 . 1 6 6 U H6 H 1 7.857 0.01 . . . . . . A 742 U H6 . 34919 1 104 . 1 . 1 6 6 U C1' C 13 93.833 0.03 . . . . . . A 742 U C1' . 34919 1 105 . 1 . 1 6 6 U C2 C 13 152.115 0.00 . . . . . . A 742 U C2 . 34919 1 106 . 1 . 1 6 6 U C2' C 13 75.306 0.03 . . . . . . A 742 U C2' . 34919 1 107 . 1 . 1 6 6 U C3' C 13 72.318 0.08 . . . . . . A 742 U C3' . 34919 1 108 . 1 . 1 6 6 U C4 C 13 168.582 0.00 . . . . . . A 742 U C4 . 34919 1 109 . 1 . 1 6 6 U C4' C 13 82.131 0.01 . . . . . . A 742 U C4' . 34919 1 110 . 1 . 1 6 6 U C5 C 13 103.241 0.00 . . . . . . A 742 U C5 . 34919 1 111 . 1 . 1 6 6 U C5' C 13 64.418 0.05 . . . . . . A 742 U C5' . 34919 1 112 . 1 . 1 6 6 U C6 C 13 142.100 0.02 . . . . . . A 742 U C6 . 34919 1 113 . 1 . 1 6 6 U N1 N 15 146.548 0.00 . . . . . . A 742 U N1 . 34919 1 114 . 1 . 1 6 6 U N3 N 15 162.519 0.00 . . . . . . A 742 U N3 . 34919 1 115 . 1 . 1 7 7 C H1' H 1 5.565 0.01 . . . . . . A 743 C H1' . 34919 1 116 . 1 . 1 7 7 C H2' H 1 4.486 0.00 . . . . . . A 743 C H2' . 34919 1 117 . 1 . 1 7 7 C H3' H 1 4.530 0.00 . . . . . . A 743 C H3' . 34919 1 118 . 1 . 1 7 7 C H4' H 1 4.420 0.00 . . . . . . A 743 C H4' . 34919 1 119 . 1 . 1 7 7 C H5 H 1 5.620 0.00 . . . . . . A 743 C H5 . 34919 1 120 . 1 . 1 7 7 C H5' H 1 4.517 0.01 . . . . . . A 743 C H5' . 34919 1 121 . 1 . 1 7 7 C H5'' H 1 4.106 0.00 . . . . . . A 743 C H5'' . 34919 1 122 . 1 . 1 7 7 C H6 H 1 7.803 0.01 . . . . . . A 743 C H6 . 34919 1 123 . 1 . 1 7 7 C C1' C 13 93.728 0.02 . . . . . . A 743 C C1' . 34919 1 124 . 1 . 1 7 7 C C2' C 13 75.561 0.01 . . . . . . A 743 C C2' . 34919 1 125 . 1 . 1 7 7 C C3' C 13 72.714 0.00 . . . . . . A 743 C C3' . 34919 1 126 . 1 . 1 7 7 C C4 C 13 167.758 0.00 . . . . . . A 743 C C4 . 34919 1 127 . 1 . 1 7 7 C C4' C 13 81.870 0.01 . . . . . . A 743 C C4' . 34919 1 128 . 1 . 1 7 7 C C5 C 13 97.806 0.00 . . . . . . A 743 C C5 . 34919 1 129 . 1 . 1 7 7 C C5' C 13 64.846 0.01 . . . . . . A 743 C C5' . 34919 1 130 . 1 . 1 7 7 C C6 C 13 141.381 0.02 . . . . . . A 743 C C6 . 34919 1 131 . 1 . 1 7 7 C N1 N 15 150.913 0.00 . . . . . . A 743 C N1 . 34919 1 132 . 1 . 1 7 7 C N4 N 15 97.195 0.00 . . . . . . A 743 C N4 . 34919 1 133 . 1 . 1 8 8 G H1 H 1 12.189 0.00 . . . . . . A 744 G H1 . 34919 1 134 . 1 . 1 8 8 G H1' H 1 5.650 0.00 . . . . . . A 744 G H1' . 34919 1 135 . 1 . 1 8 8 G H2' H 1 4.519 0.00 . . . . . . A 744 G H2' . 34919 1 136 . 1 . 1 8 8 G H3' H 1 4.527 0.00 . . . . . . A 744 G H3' . 34919 1 137 . 1 . 1 8 8 G H4' H 1 4.493 0.01 . . . . . . A 744 G H4' . 34919 1 138 . 1 . 1 8 8 G H5' H 1 4.449 0.00 . . . . . . A 744 G H5' . 34919 1 139 . 1 . 1 8 8 G H5'' H 1 4.101 0.00 . . . . . . A 744 G H5'' . 34919 1 140 . 1 . 1 8 8 G H8 H 1 7.504 0.00 . . . . . . A 744 G H8 . 34919 1 141 . 1 . 1 8 8 G H22 H 1 6.587 0.00 . . . . . . A 744 G H22 . 34919 1 142 . 1 . 1 8 8 G C1' C 13 92.566 0.02 . . . . . . A 744 G C1' . 34919 1 143 . 1 . 1 8 8 G C2 C 13 154.840 0.01 . . . . . . A 744 G C2 . 34919 1 144 . 1 . 1 8 8 G C2' C 13 75.602 0.03 . . . . . . A 744 G C2' . 34919 1 145 . 1 . 1 8 8 G C3' C 13 73.447 0.03 . . . . . . A 744 G C3' . 34919 1 146 . 1 . 1 8 8 G C4' C 13 82.325 0.04 . . . . . . A 744 G C4' . 34919 1 147 . 1 . 1 8 8 G C5' C 13 66.045 0.01 . . . . . . A 744 G C5' . 34919 1 148 . 1 . 1 8 8 G C6 C 13 160.540 0.00 . . . . . . A 744 G C6 . 34919 1 149 . 1 . 1 8 8 G C8 C 13 136.425 0.03 . . . . . . A 744 G C8 . 34919 1 150 . 1 . 1 8 8 G N1 N 15 147.015 0.00 . . . . . . A 744 G N1 . 34919 1 151 . 1 . 1 8 8 G N2 N 15 73.171 0.00 . . . . . . A 744 G N2 . 34919 1 152 . 1 . 1 8 8 G N9 N 15 168.767 0.00 . . . . . . A 744 G N9 . 34919 1 153 . 1 . 1 9 9 G H1' H 1 5.570 0.01 . . . . . . A 745 G H1' . 34919 1 154 . 1 . 1 9 9 G H2' H 1 4.508 0.01 . . . . . . A 745 G H2' . 34919 1 155 . 1 . 1 9 9 G H3' H 1 4.490 0.01 . . . . . . A 745 G H3' . 34919 1 156 . 1 . 1 9 9 G H4' H 1 4.393 0.00 . . . . . . A 745 G H4' . 34919 1 157 . 1 . 1 9 9 G H5' H 1 4.394 0.01 . . . . . . A 745 G H5' . 34919 1 158 . 1 . 1 9 9 G H5'' H 1 4.072 0.01 . . . . . . A 745 G H5'' . 34919 1 159 . 1 . 1 9 9 G H8 H 1 7.213 0.00 . . . . . . A 745 G H8 . 34919 1 160 . 1 . 1 9 9 G H22 H 1 5.934 0.00 . . . . . . A 745 G H22 . 34919 1 161 . 1 . 1 9 9 G C1' C 13 92.685 0.10 . . . . . . A 745 G C1' . 34919 1 162 . 1 . 1 9 9 G C2 C 13 154.374 0.01 . . . . . . A 745 G C2 . 34919 1 163 . 1 . 1 9 9 G C2' C 13 73.901 0.05 . . . . . . A 745 G C2' . 34919 1 164 . 1 . 1 9 9 G C3' C 13 75.564 0.00 . . . . . . A 745 G C3' . 34919 1 165 . 1 . 1 9 9 G C4 C 13 151.397 0.00 . . . . . . A 745 G C4 . 34919 1 166 . 1 . 1 9 9 G C4' C 13 83.048 0.04 . . . . . . A 745 G C4' . 34919 1 167 . 1 . 1 9 9 G C5 C 13 117.765 0.04 . . . . . . A 745 G C5 . 34919 1 168 . 1 . 1 9 9 G C5' C 13 65.880 0.01 . . . . . . A 745 G C5' . 34919 1 169 . 1 . 1 9 9 G C8 C 13 137.280 0.04 . . . . . . A 745 G C8 . 34919 1 170 . 1 . 1 9 9 G N2 N 15 72.506 0.00 . . . . . . A 745 G N2 . 34919 1 171 . 1 . 1 10 10 A H1' H 1 5.798 0.01 . . . . . . A 746 A H1' . 34919 1 172 . 1 . 1 10 10 A H2 H 1 7.999 0.01 . . . . . . A 746 A H2 . 34919 1 173 . 1 . 1 10 10 A H2' H 1 4.444 0.00 . . . . . . A 746 A H2' . 34919 1 174 . 1 . 1 10 10 A H3' H 1 4.669 0.00 . . . . . . A 746 A H3' . 34919 1 175 . 1 . 1 10 10 A H4' H 1 4.396 0.00 . . . . . . A 746 A H4' . 34919 1 176 . 1 . 1 10 10 A H5' H 1 4.379 0.00 . . . . . . A 746 A H5' . 34919 1 177 . 1 . 1 10 10 A H5'' H 1 4.103 0.00 . . . . . . A 746 A H5'' . 34919 1 178 . 1 . 1 10 10 A H8 H 1 7.880 0.00 . . . . . . A 746 A H8 . 34919 1 179 . 1 . 1 10 10 A C1' C 13 92.144 0.05 . . . . . . A 746 A C1' . 34919 1 180 . 1 . 1 10 10 A C2 C 13 155.101 0.03 . . . . . . A 746 A C2 . 34919 1 181 . 1 . 1 10 10 A C2' C 13 76.007 0.03 . . . . . . A 746 A C2' . 34919 1 182 . 1 . 1 10 10 A C3' C 13 74.108 0.10 . . . . . . A 746 A C3' . 34919 1 183 . 1 . 1 10 10 A C4 C 13 148.846 0.01 . . . . . . A 746 A C4 . 34919 1 184 . 1 . 1 10 10 A C4' C 13 83.466 0.09 . . . . . . A 746 A C4' . 34919 1 185 . 1 . 1 10 10 A C5 C 13 120.120 0.02 . . . . . . A 746 A C5 . 34919 1 186 . 1 . 1 10 10 A C5' C 13 65.722 0.07 . . . . . . A 746 A C5' . 34919 1 187 . 1 . 1 10 10 A C6 C 13 156.826 0.14 . . . . . . A 746 A C6 . 34919 1 188 . 1 . 1 10 10 A C8 C 13 140.016 0.07 . . . . . . A 746 A C8 . 34919 1 189 . 1 . 1 10 10 A N6 N 15 80.874 0.00 . . . . . . A 746 A N6 . 34919 1 190 . 1 . 1 10 10 A N9 N 15 169.834 0.00 . . . . . . A 746 A N9 . 34919 1 191 . 1 . 1 11 11 G H1' H 1 5.526 0.01 . . . . . . A 747 G H1' . 34919 1 192 . 1 . 1 11 11 G H2' H 1 4.638 0.00 . . . . . . A 747 G H2' . 34919 1 193 . 1 . 1 11 11 G H3' H 1 4.643 0.00 . . . . . . A 747 G H3' . 34919 1 194 . 1 . 1 11 11 G H4' H 1 4.401 0.00 . . . . . . A 747 G H4' . 34919 1 195 . 1 . 1 11 11 G H5' H 1 4.297 0.00 . . . . . . A 747 G H5' . 34919 1 196 . 1 . 1 11 11 G H5'' H 1 4.094 0.00 . . . . . . A 747 G H5'' . 34919 1 197 . 1 . 1 11 11 G H8 H 1 7.584 0.01 . . . . . . A 747 G H8 . 34919 1 198 . 1 . 1 11 11 G C1' C 13 90.209 0.03 . . . . . . A 747 G C1' . 34919 1 199 . 1 . 1 11 11 G C2' C 13 75.022 0.04 . . . . . . A 747 G C2' . 34919 1 200 . 1 . 1 11 11 G C3' C 13 76.620 0.04 . . . . . . A 747 G C3' . 34919 1 201 . 1 . 1 11 11 G C4' C 13 84.838 0.04 . . . . . . A 747 G C4' . 34919 1 202 . 1 . 1 11 11 G C5 C 13 117.574 0.00 . . . . . . A 747 G C5 . 34919 1 203 . 1 . 1 11 11 G C5' C 13 67.061 0.04 . . . . . . A 747 G C5' . 34919 1 204 . 1 . 1 11 11 G C8 C 13 139.285 0.11 . . . . . . A 747 G C8 . 34919 1 205 . 1 . 1 11 11 G N9 N 15 166.525 0.00 . . . . . . A 747 G N9 . 34919 1 206 . 1 . 1 12 12 U H1' H 1 5.798 0.01 . . . . . . A 748 U H1' . 34919 1 207 . 1 . 1 12 12 U H2' H 1 4.261 0.00 . . . . . . A 748 U H2' . 34919 1 208 . 1 . 1 12 12 U H3' H 1 4.554 0.01 . . . . . . A 748 U H3' . 34919 1 209 . 1 . 1 12 12 U H4' H 1 4.261 0.00 . . . . . . A 748 U H4' . 34919 1 210 . 1 . 1 12 12 U H5 H 1 5.719 0.00 . . . . . . A 748 U H5 . 34919 1 211 . 1 . 1 12 12 U H5' H 1 4.025 0.00 . . . . . . A 748 U H5' . 34919 1 212 . 1 . 1 12 12 U H5'' H 1 4.026 0.00 . . . . . . A 748 U H5'' . 34919 1 213 . 1 . 1 12 12 U H6 H 1 7.704 0.01 . . . . . . A 748 U H6 . 34919 1 214 . 1 . 1 12 12 U C1' C 13 90.219 0.02 . . . . . . A 748 U C1' . 34919 1 215 . 1 . 1 12 12 U C2' C 13 75.657 0.03 . . . . . . A 748 U C2' . 34919 1 216 . 1 . 1 12 12 U C3' C 13 77.152 0.02 . . . . . . A 748 U C3' . 34919 1 217 . 1 . 1 12 12 U C4' C 13 85.138 0.03 . . . . . . A 748 U C4' . 34919 1 218 . 1 . 1 12 12 U C5 C 13 105.331 0.00 . . . . . . A 748 U C5 . 34919 1 219 . 1 . 1 12 12 U C5' C 13 67.647 0.02 . . . . . . A 748 U C5' . 34919 1 220 . 1 . 1 12 12 U C6 C 13 143.652 0.02 . . . . . . A 748 U C6 . 34919 1 221 . 1 . 1 12 12 U N1 N 15 143.724 0.00 . . . . . . A 748 U N1 . 34919 1 222 . 1 . 1 13 13 A H1' H 1 5.854 0.01 . . . . . . A 749 A H1' . 34919 1 223 . 1 . 1 13 13 A H2 H 1 8.009 0.02 . . . . . . A 749 A H2 . 34919 1 224 . 1 . 1 13 13 A H2' H 1 4.683 0.00 . . . . . . A 749 A H2' . 34919 1 225 . 1 . 1 13 13 A H3' H 1 4.672 0.00 . . . . . . A 749 A H3' . 34919 1 226 . 1 . 1 13 13 A H4' H 1 4.407 0.00 . . . . . . A 749 A H4' . 34919 1 227 . 1 . 1 13 13 A H5' H 1 4.153 0.00 . . . . . . A 749 A H5' . 34919 1 228 . 1 . 1 13 13 A H5'' H 1 4.058 0.00 . . . . . . A 749 A H5'' . 34919 1 229 . 1 . 1 13 13 A H8 H 1 8.174 0.01 . . . . . . A 749 A H8 . 34919 1 230 . 1 . 1 13 13 A C1' C 13 90.130 0.04 . . . . . . A 749 A C1' . 34919 1 231 . 1 . 1 13 13 A C2 C 13 155.120 0.03 . . . . . . A 749 A C2 . 34919 1 232 . 1 . 1 13 13 A C2' C 13 76.358 0.02 . . . . . . A 749 A C2' . 34919 1 233 . 1 . 1 13 13 A C3' C 13 77.203 0.02 . . . . . . A 749 A C3' . 34919 1 234 . 1 . 1 13 13 A C4 C 13 150.478 0.03 . . . . . . A 749 A C4 . 34919 1 235 . 1 . 1 13 13 A C4' C 13 85.345 0.02 . . . . . . A 749 A C4' . 34919 1 236 . 1 . 1 13 13 A C5 C 13 120.307 0.05 . . . . . . A 749 A C5 . 34919 1 237 . 1 . 1 13 13 A C5' C 13 67.831 0.03 . . . . . . A 749 A C5' . 34919 1 238 . 1 . 1 13 13 A C6 C 13 157.016 0.05 . . . . . . A 749 A C6 . 34919 1 239 . 1 . 1 13 13 A C8 C 13 142.050 0.03 . . . . . . A 749 A C8 . 34919 1 240 . 1 . 1 13 13 A N6 N 15 78.659 0.00 . . . . . . A 749 A N6 . 34919 1 241 . 1 . 1 13 13 A N9 N 15 168.532 0.00 . . . . . . A 749 A N9 . 34919 1 242 . 1 . 1 14 14 C H1' H 1 5.704 0.02 . . . . . . A 750 C H1' . 34919 1 243 . 1 . 1 14 14 C H2' H 1 4.218 0.01 . . . . . . A 750 C H2' . 34919 1 244 . 1 . 1 14 14 C H3' H 1 4.573 0.00 . . . . . . A 750 C H3' . 34919 1 245 . 1 . 1 14 14 C H4' H 1 4.271 0.00 . . . . . . A 750 C H4' . 34919 1 246 . 1 . 1 14 14 C H5 H 1 5.800 0.00 . . . . . . A 750 C H5 . 34919 1 247 . 1 . 1 14 14 C H5' H 1 4.022 0.00 . . . . . . A 750 C H5' . 34919 1 248 . 1 . 1 14 14 C H5'' H 1 4.023 0.00 . . . . . . A 750 C H5'' . 34919 1 249 . 1 . 1 14 14 C H6 H 1 7.557 0.01 . . . . . . A 750 C H6 . 34919 1 250 . 1 . 1 14 14 C C1' C 13 91.753 0.02 . . . . . . A 750 C C1' . 34919 1 251 . 1 . 1 14 14 C C2' C 13 75.818 0.06 . . . . . . A 750 C C2' . 34919 1 252 . 1 . 1 14 14 C C3' C 13 76.520 0.00 . . . . . . A 750 C C3' . 34919 1 253 . 1 . 1 14 14 C C4' C 13 84.423 0.01 . . . . . . A 750 C C4' . 34919 1 254 . 1 . 1 14 14 C C5 C 13 98.837 0.00 . . . . . . A 750 C C5 . 34919 1 255 . 1 . 1 14 14 C C5' C 13 67.435 0.02 . . . . . . A 750 C C5' . 34919 1 256 . 1 . 1 14 14 C C6 C 13 143.657 0.07 . . . . . . A 750 C C6 . 34919 1 257 . 1 . 1 14 14 C N1 N 15 151.290 0.01 . . . . . . A 750 C N1 . 34919 1 258 . 1 . 1 15 15 G H1' H 1 5.776 0.01 . . . . . . A 751 G H1' . 34919 1 259 . 1 . 1 15 15 G H2' H 1 4.766 0.00 . . . . . . A 751 G H2' . 34919 1 260 . 1 . 1 15 15 G H3' H 1 4.823 0.00 . . . . . . A 751 G H3' . 34919 1 261 . 1 . 1 15 15 G H4' H 1 4.480 0.00 . . . . . . A 751 G H4' . 34919 1 262 . 1 . 1 15 15 G H5' H 1 4.215 0.00 . . . . . . A 751 G H5' . 34919 1 263 . 1 . 1 15 15 G H5'' H 1 4.215 0.00 . . . . . . A 751 G H5'' . 34919 1 264 . 1 . 1 15 15 G H8 H 1 7.913 0.01 . . . . . . A 751 G H8 . 34919 1 265 . 1 . 1 15 15 G C1' C 13 90.368 0.03 . . . . . . A 751 G C1' . 34919 1 266 . 1 . 1 15 15 G C2' C 13 75.564 0.04 . . . . . . A 751 G C2' . 34919 1 267 . 1 . 1 15 15 G C3' C 13 76.965 0.09 . . . . . . A 751 G C3' . 34919 1 268 . 1 . 1 15 15 G C4' C 13 84.988 0.01 . . . . . . A 751 G C4' . 34919 1 269 . 1 . 1 15 15 G C5 C 13 118.224 0.00 . . . . . . A 751 G C5 . 34919 1 270 . 1 . 1 15 15 G C5' C 13 68.073 0.02 . . . . . . A 751 G C5' . 34919 1 271 . 1 . 1 15 15 G C8 C 13 140.141 0.05 . . . . . . A 751 G C8 . 34919 1 272 . 1 . 1 15 15 G N9 N 15 167.757 0.00 . . . . . . A 751 G N9 . 34919 1 273 . 1 . 1 16 16 A H1' H 1 5.949 0.01 . . . . . . A 752 A H1' . 34919 1 274 . 1 . 1 16 16 A H2 H 1 8.056 0.01 . . . . . . A 752 A H2 . 34919 1 275 . 1 . 1 16 16 A H2' H 1 4.748 0.00 . . . . . . A 752 A H2' . 34919 1 276 . 1 . 1 16 16 A H3' H 1 4.755 0.00 . . . . . . A 752 A H3' . 34919 1 277 . 1 . 1 16 16 A H4' H 1 4.512 0.03 . . . . . . A 752 A H4' . 34919 1 278 . 1 . 1 16 16 A H5' H 1 4.339 0.00 . . . . . . A 752 A H5' . 34919 1 279 . 1 . 1 16 16 A H5'' H 1 4.244 0.00 . . . . . . A 752 A H5'' . 34919 1 280 . 1 . 1 16 16 A H8 H 1 8.267 0.00 . . . . . . A 752 A H8 . 34919 1 281 . 1 . 1 16 16 A C1' C 13 90.935 0.02 . . . . . . A 752 A C1' . 34919 1 282 . 1 . 1 16 16 A C2 C 13 155.141 0.03 . . . . . . A 752 A C2 . 34919 1 283 . 1 . 1 16 16 A C2' C 13 76.123 0.02 . . . . . . A 752 A C2' . 34919 1 284 . 1 . 1 16 16 A C3' C 13 76.874 0.00 . . . . . . A 752 A C3' . 34919 1 285 . 1 . 1 16 16 A C4 C 13 149.984 0.06 . . . . . . A 752 A C4 . 34919 1 286 . 1 . 1 16 16 A C4' C 13 84.817 0.09 . . . . . . A 752 A C4' . 34919 1 287 . 1 . 1 16 16 A C5 C 13 120.392 0.12 . . . . . . A 752 A C5 . 34919 1 288 . 1 . 1 16 16 A C5' C 13 67.691 0.05 . . . . . . A 752 A C5' . 34919 1 289 . 1 . 1 16 16 A C6 C 13 156.929 0.04 . . . . . . A 752 A C6 . 34919 1 290 . 1 . 1 16 16 A C8 C 13 141.465 0.04 . . . . . . A 752 A C8 . 34919 1 291 . 1 . 1 16 16 A N6 N 15 80.190 0.00 . . . . . . A 752 A N6 . 34919 1 292 . 1 . 1 16 16 A N9 N 15 169.040 0.00 . . . . . . A 752 A N9 . 34919 1 293 . 1 . 1 17 17 U H1' H 1 5.637 0.01 . . . . . . A 753 U H1' . 34919 1 294 . 1 . 1 17 17 U H2' H 1 4.297 0.00 . . . . . . A 753 U H2' . 34919 1 295 . 1 . 1 17 17 U H3' H 1 4.569 0.00 . . . . . . A 753 U H3' . 34919 1 296 . 1 . 1 17 17 U H4' H 1 4.485 0.00 . . . . . . A 753 U H4' . 34919 1 297 . 1 . 1 17 17 U H5 H 1 5.658 0.00 . . . . . . A 753 U H5 . 34919 1 298 . 1 . 1 17 17 U H5' H 1 4.385 0.00 . . . . . . A 753 U H5' . 34919 1 299 . 1 . 1 17 17 U H5'' H 1 4.162 0.00 . . . . . . A 753 U H5'' . 34919 1 300 . 1 . 1 17 17 U H6 H 1 7.773 0.00 . . . . . . A 753 U H6 . 34919 1 301 . 1 . 1 17 17 U C1' C 13 92.460 0.05 . . . . . . A 753 U C1' . 34919 1 302 . 1 . 1 17 17 U C2' C 13 75.362 0.02 . . . . . . A 753 U C2' . 34919 1 303 . 1 . 1 17 17 U C3' C 13 74.785 0.02 . . . . . . A 753 U C3' . 34919 1 304 . 1 . 1 17 17 U C4' C 13 83.838 0.02 . . . . . . A 753 U C4' . 34919 1 305 . 1 . 1 17 17 U C5 C 13 104.803 0.00 . . . . . . A 753 U C5 . 34919 1 306 . 1 . 1 17 17 U C5' C 13 66.379 0.04 . . . . . . A 753 U C5' . 34919 1 307 . 1 . 1 17 17 U C6 C 13 142.649 0.04 . . . . . . A 753 U C6 . 34919 1 308 . 1 . 1 17 17 U N1 N 15 144.803 0.00 . . . . . . A 753 U N1 . 34919 1 309 . 1 . 1 18 18 C H1' H 1 5.548 0.01 . . . . . . A 754 C H1' . 34919 1 310 . 1 . 1 18 18 C H2' H 1 4.534 0.00 . . . . . . A 754 C H2' . 34919 1 311 . 1 . 1 18 18 C H3' H 1 4.547 0.00 . . . . . . A 754 C H3' . 34919 1 312 . 1 . 1 18 18 C H4' H 1 4.419 0.00 . . . . . . A 754 C H4' . 34919 1 313 . 1 . 1 18 18 C H5 H 1 5.767 0.00 . . . . . . A 754 C H5 . 34919 1 314 . 1 . 1 18 18 C H5' H 1 4.458 0.00 . . . . . . A 754 C H5' . 34919 1 315 . 1 . 1 18 18 C H5'' H 1 4.165 0.00 . . . . . . A 754 C H5'' . 34919 1 316 . 1 . 1 18 18 C H6 H 1 7.909 0.01 . . . . . . A 754 C H6 . 34919 1 317 . 1 . 1 18 18 C C1' C 13 93.497 0.04 . . . . . . A 754 C C1' . 34919 1 318 . 1 . 1 18 18 C C2' C 13 75.433 0.03 . . . . . . A 754 C C2' . 34919 1 319 . 1 . 1 18 18 C C3' C 13 73.061 0.01 . . . . . . A 754 C C3' . 34919 1 320 . 1 . 1 18 18 C C4 C 13 167.923 0.00 . . . . . . A 754 C C4 . 34919 1 321 . 1 . 1 18 18 C C4' C 13 81.880 0.00 . . . . . . A 754 C C4' . 34919 1 322 . 1 . 1 18 18 C C5 C 13 98.183 0.00 . . . . . . A 754 C C5 . 34919 1 323 . 1 . 1 18 18 C C5' C 13 65.567 0.01 . . . . . . A 754 C C5' . 34919 1 324 . 1 . 1 18 18 C C6 C 13 142.197 0.02 . . . . . . A 754 C C6 . 34919 1 325 . 1 . 1 18 18 C N1 N 15 151.296 0.01 . . . . . . A 754 C N1 . 34919 1 326 . 1 . 1 18 18 C N4 N 15 96.770 0.00 . . . . . . A 754 C N4 . 34919 1 327 . 1 . 1 19 19 G H1 H 1 11.864 0.01 . . . . . . A 755 G H1 . 34919 1 328 . 1 . 1 19 19 G H1' H 1 5.615 0.01 . . . . . . A 755 G H1' . 34919 1 329 . 1 . 1 19 19 G H2' H 1 4.610 0.00 . . . . . . A 755 G H2' . 34919 1 330 . 1 . 1 19 19 G H3' H 1 4.494 0.01 . . . . . . A 755 G H3' . 34919 1 331 . 1 . 1 19 19 G H4' H 1 4.434 0.00 . . . . . . A 755 G H4' . 34919 1 332 . 1 . 1 19 19 G H5' H 1 4.434 0.00 . . . . . . A 755 G H5' . 34919 1 333 . 1 . 1 19 19 G H5'' H 1 4.139 0.01 . . . . . . A 755 G H5'' . 34919 1 334 . 1 . 1 19 19 G H8 H 1 7.500 0.00 . . . . . . A 755 G H8 . 34919 1 335 . 1 . 1 19 19 G H22 H 1 6.578 0.00 . . . . . . A 755 G H22 . 34919 1 336 . 1 . 1 19 19 G C1' C 13 92.883 0.02 . . . . . . A 755 G C1' . 34919 1 337 . 1 . 1 19 19 G C2 C 13 154.659 0.02 . . . . . . A 755 G C2 . 34919 1 338 . 1 . 1 19 19 G C2' C 13 75.297 0.07 . . . . . . A 755 G C2' . 34919 1 339 . 1 . 1 19 19 G C3' C 13 73.441 0.05 . . . . . . A 755 G C3' . 34919 1 340 . 1 . 1 19 19 G C4' C 13 82.358 0.01 . . . . . . A 755 G C4' . 34919 1 341 . 1 . 1 19 19 G C5 C 13 118.061 0.00 . . . . . . A 755 G C5 . 34919 1 342 . 1 . 1 19 19 G C5' C 13 66.464 0.08 . . . . . . A 755 G C5' . 34919 1 343 . 1 . 1 19 19 G C6 C 13 160.285 0.00 . . . . . . A 755 G C6 . 34919 1 344 . 1 . 1 19 19 G C8 C 13 136.407 0.01 . . . . . . A 755 G C8 . 34919 1 345 . 1 . 1 19 19 G N1 N 15 146.192 0.00 . . . . . . A 755 G N1 . 34919 1 346 . 1 . 1 19 19 G N2 N 15 73.851 0.00 . . . . . . A 755 G N2 . 34919 1 347 . 1 . 1 19 19 G N9 N 15 168.859 0.00 . . . . . . A 755 G N9 . 34919 1 348 . 1 . 1 20 20 A H1' H 1 5.913 0.01 . . . . . . A 756 A H1' . 34919 1 349 . 1 . 1 20 20 A H2 H 1 7.420 0.01 . . . . . . A 756 A H2 . 34919 1 350 . 1 . 1 20 20 A H2' H 1 4.699 0.00 . . . . . . A 756 A H2' . 34919 1 351 . 1 . 1 20 20 A H3' H 1 4.632 0.00 . . . . . . A 756 A H3' . 34919 1 352 . 1 . 1 20 20 A H4' H 1 4.496 0.00 . . . . . . A 756 A H4' . 34919 1 353 . 1 . 1 20 20 A H5' H 1 4.556 0.00 . . . . . . A 756 A H5' . 34919 1 354 . 1 . 1 20 20 A H5'' H 1 4.136 0.00 . . . . . . A 756 A H5'' . 34919 1 355 . 1 . 1 20 20 A H8 H 1 7.735 0.01 . . . . . . A 756 A H8 . 34919 1 356 . 1 . 1 20 20 A C1' C 13 92.903 0.02 . . . . . . A 756 A C1' . 34919 1 357 . 1 . 1 20 20 A C2 C 13 153.267 0.03 . . . . . . A 756 A C2 . 34919 1 358 . 1 . 1 20 20 A C2' C 13 75.687 0.02 . . . . . . A 756 A C2' . 34919 1 359 . 1 . 1 20 20 A C3' C 13 72.821 0.01 . . . . . . A 756 A C3' . 34919 1 360 . 1 . 1 20 20 A C4 C 13 148.012 0.05 . . . . . . A 756 A C4 . 34919 1 361 . 1 . 1 20 20 A C4' C 13 82.040 0.01 . . . . . . A 756 A C4' . 34919 1 362 . 1 . 1 20 20 A C5 C 13 120.480 0.05 . . . . . . A 756 A C5 . 34919 1 363 . 1 . 1 20 20 A C5' C 13 65.062 0.03 . . . . . . A 756 A C5' . 34919 1 364 . 1 . 1 20 20 A C6 C 13 157.172 0.10 . . . . . . A 756 A C6 . 34919 1 365 . 1 . 1 20 20 A C8 C 13 139.369 0.04 . . . . . . A 756 A C8 . 34919 1 366 . 1 . 1 20 20 A N6 N 15 82.564 0.00 . . . . . . A 756 A N6 . 34919 1 367 . 1 . 1 20 20 A N9 N 15 170.681 0.00 . . . . . . A 756 A N9 . 34919 1 368 . 1 . 1 21 21 G H1 H 1 13.359 0.01 . . . . . . A 757 G H1 . 34919 1 369 . 1 . 1 21 21 G H1' H 1 5.554 0.01 . . . . . . A 757 G H1' . 34919 1 370 . 1 . 1 21 21 G H2' H 1 4.385 0.00 . . . . . . A 757 G H2' . 34919 1 371 . 1 . 1 21 21 G H3' H 1 4.532 0.01 . . . . . . A 757 G H3' . 34919 1 372 . 1 . 1 21 21 G H4' H 1 4.416 0.00 . . . . . . A 757 G H4' . 34919 1 373 . 1 . 1 21 21 G H5' H 1 4.424 0.01 . . . . . . A 757 G H5' . 34919 1 374 . 1 . 1 21 21 G H5'' H 1 4.034 0.00 . . . . . . A 757 G H5'' . 34919 1 375 . 1 . 1 21 21 G H8 H 1 7.058 0.01 . . . . . . A 757 G H8 . 34919 1 376 . 1 . 1 21 21 G H22 H 1 7.249 0.00 . . . . . . A 757 G H22 . 34919 1 377 . 1 . 1 21 21 G C1' C 13 92.921 0.03 . . . . . . A 757 G C1' . 34919 1 378 . 1 . 1 21 21 G C2 C 13 156.008 0.02 . . . . . . A 757 G C2 . 34919 1 379 . 1 . 1 21 21 G C2' C 13 75.332 0.00 . . . . . . A 757 G C2' . 34919 1 380 . 1 . 1 21 21 G C3' C 13 72.711 0.00 . . . . . . A 757 G C3' . 34919 1 381 . 1 . 1 21 21 G C4 C 13 151.190 0.00 . . . . . . A 757 G C4 . 34919 1 382 . 1 . 1 21 21 G C4' C 13 82.119 0.01 . . . . . . A 757 G C4' . 34919 1 383 . 1 . 1 21 21 G C5 C 13 118.595 0.04 . . . . . . A 757 G C5 . 34919 1 384 . 1 . 1 21 21 G C5' C 13 65.933 0.02 . . . . . . A 757 G C5' . 34919 1 385 . 1 . 1 21 21 G C6 C 13 160.924 0.03 . . . . . . A 757 G C6 . 34919 1 386 . 1 . 1 21 21 G C8 C 13 135.842 0.04 . . . . . . A 757 G C8 . 34919 1 387 . 1 . 1 21 21 G N1 N 15 148.253 0.00 . . . . . . A 757 G N1 . 34919 1 388 . 1 . 1 21 21 G N2 N 15 74.397 0.00 . . . . . . A 757 G N2 . 34919 1 389 . 1 . 1 21 21 G N9 N 15 168.969 0.00 . . . . . . A 757 G N9 . 34919 1 390 . 1 . 1 22 22 U H1' H 1 5.543 0.01 . . . . . . A 758 U H1' . 34919 1 391 . 1 . 1 22 22 U H2' H 1 4.610 0.00 . . . . . . A 758 U H2' . 34919 1 392 . 1 . 1 22 22 U H3 H 1 13.616 0.00 . . . . . . A 758 U H3 . 34919 1 393 . 1 . 1 22 22 U H3' H 1 4.540 0.00 . . . . . . A 758 U H3' . 34919 1 394 . 1 . 1 22 22 U H4' H 1 4.419 0.00 . . . . . . A 758 U H4' . 34919 1 395 . 1 . 1 22 22 U H5 H 1 5.031 0.00 . . . . . . A 758 U H5 . 34919 1 396 . 1 . 1 22 22 U H5' H 1 4.533 0.00 . . . . . . A 758 U H5' . 34919 1 397 . 1 . 1 22 22 U H5'' H 1 4.082 0.00 . . . . . . A 758 U H5'' . 34919 1 398 . 1 . 1 22 22 U H6 H 1 7.648 0.01 . . . . . . A 758 U H6 . 34919 1 399 . 1 . 1 22 22 U C1' C 13 93.443 0.04 . . . . . . A 758 U C1' . 34919 1 400 . 1 . 1 22 22 U C2 C 13 151.907 0.00 . . . . . . A 758 U C2 . 34919 1 401 . 1 . 1 22 22 U C2' C 13 75.366 0.00 . . . . . . A 758 U C2' . 34919 1 402 . 1 . 1 22 22 U C3' C 13 72.412 0.04 . . . . . . A 758 U C3' . 34919 1 403 . 1 . 1 22 22 U C4 C 13 168.260 0.00 . . . . . . A 758 U C4 . 34919 1 404 . 1 . 1 22 22 U C4' C 13 82.121 0.00 . . . . . . A 758 U C4' . 34919 1 405 . 1 . 1 22 22 U C5 C 13 103.049 0.00 . . . . . . A 758 U C5 . 34919 1 406 . 1 . 1 22 22 U C5' C 13 64.505 0.01 . . . . . . A 758 U C5' . 34919 1 407 . 1 . 1 22 22 U C6 C 13 141.164 0.04 . . . . . . A 758 U C6 . 34919 1 408 . 1 . 1 22 22 U N1 N 15 145.704 0.00 . . . . . . A 758 U N1 . 34919 1 409 . 1 . 1 22 22 U N3 N 15 162.089 0.00 . . . . . . A 758 U N3 . 34919 1 410 . 1 . 1 23 23 G H1 H 1 12.572 0.01 . . . . . . A 759 G H1 . 34919 1 411 . 1 . 1 23 23 G H1' H 1 5.809 0.01 . . . . . . A 759 G H1' . 34919 1 412 . 1 . 1 23 23 G H2' H 1 4.530 0.00 . . . . . . A 759 G H2' . 34919 1 413 . 1 . 1 23 23 G H3' H 1 4.551 0.00 . . . . . . A 759 G H3' . 34919 1 414 . 1 . 1 23 23 G H4' H 1 4.511 0.01 . . . . . . A 759 G H4' . 34919 1 415 . 1 . 1 23 23 G H5' H 1 4.496 0.00 . . . . . . A 759 G H5' . 34919 1 416 . 1 . 1 23 23 G H5'' H 1 4.140 0.00 . . . . . . A 759 G H5'' . 34919 1 417 . 1 . 1 23 23 G H8 H 1 7.691 0.02 . . . . . . A 759 G H8 . 34919 1 418 . 1 . 1 23 23 G H22 H 1 6.922 0.00 . . . . . . A 759 G H22 . 34919 1 419 . 1 . 1 23 23 G C1' C 13 92.921 0.03 . . . . . . A 759 G C1' . 34919 1 420 . 1 . 1 23 23 G C2 C 13 155.689 0.02 . . . . . . A 759 G C2 . 34919 1 421 . 1 . 1 23 23 G C2' C 13 75.389 0.02 . . . . . . A 759 G C2' . 34919 1 422 . 1 . 1 23 23 G C3' C 13 73.127 0.04 . . . . . . A 759 G C3' . 34919 1 423 . 1 . 1 23 23 G C4 C 13 151.277 0.00 . . . . . . A 759 G C4 . 34919 1 424 . 1 . 1 23 23 G C4' C 13 82.118 0.01 . . . . . . A 759 G C4' . 34919 1 425 . 1 . 1 23 23 G C5 C 13 118.435 0.00 . . . . . . A 759 G C5 . 34919 1 426 . 1 . 1 23 23 G C5' C 13 65.729 0.02 . . . . . . A 759 G C5' . 34919 1 427 . 1 . 1 23 23 G C6 C 13 160.707 0.00 . . . . . . A 759 G C6 . 34919 1 428 . 1 . 1 23 23 G C8 C 13 136.195 0.03 . . . . . . A 759 G C8 . 34919 1 429 . 1 . 1 23 23 G N1 N 15 147.940 0.00 . . . . . . A 759 G N1 . 34919 1 430 . 1 . 1 23 23 G N2 N 15 74.904 0.00 . . . . . . A 759 G N2 . 34919 1 431 . 1 . 1 23 23 G N9 N 15 169.445 0.00 . . . . . . A 759 G N9 . 34919 1 432 . 1 . 1 24 24 C H1' H 1 5.482 0.00 . . . . . . A 760 C H1' . 34919 1 433 . 1 . 1 24 24 C H2' H 1 4.176 0.00 . . . . . . A 760 C H2' . 34919 1 434 . 1 . 1 24 24 C H3' H 1 4.427 0.01 . . . . . . A 760 C H3' . 34919 1 435 . 1 . 1 24 24 C H4' H 1 4.378 0.00 . . . . . . A 760 C H4' . 34919 1 436 . 1 . 1 24 24 C H5 H 1 5.243 0.00 . . . . . . A 760 C H5 . 34919 1 437 . 1 . 1 24 24 C H5' H 1 4.541 0.00 . . . . . . A 760 C H5' . 34919 1 438 . 1 . 1 24 24 C H5'' H 1 4.067 0.01 . . . . . . A 760 C H5'' . 34919 1 439 . 1 . 1 24 24 C H6 H 1 7.648 0.01 . . . . . . A 760 C H6 . 34919 1 440 . 1 . 1 24 24 C C1' C 13 94.396 0.03 . . . . . . A 760 C C1' . 34919 1 441 . 1 . 1 24 24 C C2' C 13 75.660 0.02 . . . . . . A 760 C C2' . 34919 1 442 . 1 . 1 24 24 C C3' C 13 72.214 0.03 . . . . . . A 760 C C3' . 34919 1 443 . 1 . 1 24 24 C C4 C 13 167.614 0.00 . . . . . . A 760 C C4 . 34919 1 444 . 1 . 1 24 24 C C4' C 13 82.165 0.03 . . . . . . A 760 C C4' . 34919 1 445 . 1 . 1 24 24 C C5 C 13 97.023 0.00 . . . . . . A 760 C C5 . 34919 1 446 . 1 . 1 24 24 C C5' C 13 64.472 0.02 . . . . . . A 760 C C5' . 34919 1 447 . 1 . 1 24 24 C C6 C 13 141.167 0.03 . . . . . . A 760 C C6 . 34919 1 448 . 1 . 1 24 24 C N1 N 15 151.445 0.00 . . . . . . A 760 C N1 . 34919 1 449 . 1 . 1 24 24 C N4 N 15 98.967 0.00 . . . . . . A 760 C N4 . 34919 1 450 . 1 . 1 25 25 C H1' H 1 6.106 0.01 . . . . . . A 761 C H1' . 34919 1 451 . 1 . 1 25 25 C H2' H 1 4.625 0.00 . . . . . . A 761 C H2' . 34919 1 452 . 1 . 1 25 25 C H3' H 1 4.938 0.00 . . . . . . A 761 C H3' . 34919 1 453 . 1 . 1 25 25 C H4' H 1 4.408 0.00 . . . . . . A 761 C H4' . 34919 1 454 . 1 . 1 25 25 C H5 H 1 5.536 0.00 . . . . . . A 761 C H5 . 34919 1 455 . 1 . 1 25 25 C H5' H 1 4.500 0.00 . . . . . . A 761 C H5' . 34919 1 456 . 1 . 1 25 25 C H5'' H 1 4.108 0.02 . . . . . . A 761 C H5'' . 34919 1 457 . 1 . 1 25 25 C H6 H 1 7.475 0.00 . . . . . . A 761 C H6 . 34919 1 458 . 1 . 1 25 25 C C1' C 13 92.008 0.01 . . . . . . A 761 C C1' . 34919 1 459 . 1 . 1 25 25 C C2' C 13 85.197 0.02 . . . . . . A 761 C C2' . 34919 1 460 . 1 . 1 25 25 C C3' C 13 77.917 0.02 . . . . . . A 761 C C3' . 34919 1 461 . 1 . 1 25 25 C C4 C 13 168.183 0.00 . . . . . . A 761 C C4 . 34919 1 462 . 1 . 1 25 25 C C4' C 13 85.515 0.08 . . . . . . A 761 C C4' . 34919 1 463 . 1 . 1 25 25 C C5 C 13 99.152 0.00 . . . . . . A 761 C C5 . 34919 1 464 . 1 . 1 25 25 C C5' C 13 65.679 0.01 . . . . . . A 761 C C5' . 34919 1 465 . 1 . 1 25 25 C C6 C 13 141.757 0.03 . . . . . . A 761 C C6 . 34919 1 466 . 1 . 1 25 25 C N1 N 15 150.284 0.00 . . . . . . A 761 C N1 . 34919 1 467 . 1 . 1 25 25 C N4 N 15 99.054 0.00 . . . . . . A 761 C N4 . 34919 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34919 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 6 _Spectral_peak_list.Sample_label $sample_6 _Spectral_peak_list.Sample_condition_list_ID 3 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_3 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 13 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Data Height ?-? 4.355 7.061 2684077 ?-? 4.406 4.092 17598192 ?-? 4.752 8.264 4092768 ?-? 4.725 4.930 1052446 ?-? 4.553 5.903 9360627 ?-? 8.265 5.545 208835 ?-? 4.681 5.658 476588 ?-? 7.496 4.149 859674 ?-? 4.309 5.438 162324 ?-? 4.387 7.427 311778 ?-? 4.511 4.080 25353568 ?-? 5.934 7.933 116094 ?-? 7.477 5.485 361580 ?-? 7.712 5.904 602859 ?-? 4.553 4.138 17277416 ?-? 5.543 7.493 2494545 ?-? 8.030 5.541 474313 ?-? 5.761 7.520 294445 ?-? 4.569 5.704 518725 ?-? 4.725 8.130 1888389 ?-? 4.424 4.539 790803 ?-? 5.280 8.386 13408 ?-? 4.768 7.987 497430 ?-? 4.724 7.611 2429253 ?-? 4.668 8.002 425743 ?-? 4.748 8.063 258963 ?-? 7.660 4.392 629301 ?-? 5.029 5.553 173696 ?-? 4.263 7.520 336860 ?-? 8.263 5.659 188996 ?-? 4.842 7.520 572540 ?-? 4.520 7.405 313035 ?-? 4.477 7.429 433181 ?-? 5.648 8.105 112831 ?-? 5.540 8.264 138289 G737H1'-G737H2' 5.820 4.930 552271 G737H1'-G737H8 5.819 8.130 936651 G737H1'-G738H8 5.818 7.611 2558336 G737H2'-G737H1' 4.929 5.819 7560736 G737H2'-G737H5'2 4.934 4.287 319343 G737H2'-G737H8 4.929 8.130 3505587 G737H2'-G738H1' 4.929 5.903 982790 G737H2'-G738H8 4.929 7.611 7854923 G737H4'-G737H2' 4.564 4.933 159392 G737H4'-G737H8 4.561 8.129 527776 G737H4'-G738H8 4.559 7.611 4236943 G737H5'1-G737H8 4.415 8.131 835734 G737H5'2-G737H2' 4.287 4.931 115248 G737H5'2-G737H5'1 4.283 4.415 2744281 G737H5'2-G737H8 4.280 8.131 2081751 G737H5'2-G738H1' 4.281 5.903 390976 G737H5'2-G738H8 4.279 7.611 2587815 G737H8-G737H1' 8.126 5.819 1516538 G737H8-G737H2' 8.127 4.930 419852 G737H8-G738H5'2 8.128 4.276 383070 G737H8-G738H8 8.126 7.611 374427 G738H1'-G738H8 5.903 7.611 892056 G738H1'-C739H6 5.903 7.710 535936 G738H2'-C739H6 4.551 7.707 16536985 G738H5'1-G738H5'2 4.508 4.280 5608496 G738H5'2-G738H5'1 4.280 4.514 747954 G738H8-G737H1' 7.607 5.819 2855075 G738H8-G737H2' 7.610 4.930 641557 G738H8-G737H5'2 7.609 4.284 657729 G738H8-G737H8 7.610 8.129 249578 G738H8-G738H1' 7.609 5.903 1643674 G738H8-C739H5 7.612 5.293 371382 C739H1'-A740H8 5.538 8.030 514575 C739H2'-A740H1' 4.545 5.946 2095825 C739H2'-A740H8 4.546 8.031 9906707 C739H3'-C739H5 4.556 5.294 1741560 C739H5-G738H1' 5.286 5.901 118659 C739H5-G738H8 5.290 7.611 296309 C739H5-C739H6 5.291 7.707 5924486 C739H5-A740H8 5.296 8.033 209042 C739H6-C739H5 7.709 5.296 4377896 C739H6-A740H8 7.714 8.031 376229 A740H1'-A740H2 5.955 7.405 178021 A740H1'-A740H8 5.957 8.031 704693 A740H1'-C741H6 5.957 7.491 266634 A740H2-C741H1' 7.403 5.380 947180 A740H2-G759H1' 7.403 5.808 846803 A740H2'-A740H1' 4.591 5.958 4921531 A740H2'-A740H2 4.595 7.406 306844 A740H2'-C741H1' 4.590 5.379 718817 A740H2'-C741H5 4.589 5.245 468949 A740H2'-C741H6 4.593 7.494 5843531 A740H3'-A740H8 4.635 8.031 2787190 A740H3'-C741H5 4.632 5.248 450106 A740H4'-A740H1' 4.518 5.957 1751887 A740H5'2-A740H1' 4.170 5.956 263615 A740H5'2-A740H5'1 4.168 4.569 559424 A740H5'2-A740H8 4.167 8.031 1535299 A740H8-A740H1' 8.029 5.958 929087 A740H8-A740H5'2 8.030 4.170 528110 A740H8-C741H5 8.027 5.245 254598 A740H8-C741H6 8.026 7.491 247359 C741H1'-A740H2 5.378 7.405 1505028 C741H1'-C741H2' 5.379 4.237 1185589 C741H1'-C741H6 5.377 7.493 528399 C741H1'-U742H6 5.377 7.865 480619 C741H2'-C741H1' 4.235 5.380 4087749 C741H2'-C741H5 4.240 5.251 124775 C741H2'-C741H6 4.233 7.492 652122 C741H2'-U742H1' 4.235 5.540 760852 C741H2'-U742H5 4.235 5.334 814903 C741H2'-U742H6 4.235 7.864 6093340 C741H3'-C741H1' 4.342 5.380 844751 C741H3'-C741H5 4.351 5.252 139368 C741H3'-C741H6 4.342 7.493 2765096 C741H3'-U742H5 4.342 5.334 588976 C741H3'-U742H6 4.342 7.865 1115198 C741H4'-C741H1' 4.418 5.380 1343908 C741H4'-C741H5 4.425 5.239 304706 C741H4'-U742H5 4.417 5.331 122817 C741H5-A740H2 5.242 7.402 115052 C741H5-A740H8 5.245 8.030 285611 C741H5-C741H6 5.246 7.491 3568189 C741H5'1-C741H1' 4.504 5.379 382140 C741H5'1-U742H5 4.508 5.334 262541 C741H5'2-C741H1' 4.065 5.380 243630 C741H5'2-C741H6 4.071 7.493 1369306 C741H5'2-U742H5 4.084 5.340 124622 C741H6-A740H1' 7.492 5.959 452267 C741H6-A740H8 7.492 8.029 145540 C741H6-C741H1' 7.492 5.379 879506 C741H6-C741H2' 7.487 4.234 265817 C741H6-C741H3' 7.493 4.342 410265 C741H6-C741H4' 7.487 4.426 195608 C741H6-C741H5 7.491 5.249 2980529 C741H6-C741H5'2 7.491 4.069 651083 C741H6-U742H5 7.493 5.337 201081 C741H6-U742H6 7.498 7.864 157946 U742H1'-U742H6 5.540 7.866 547309 U742H2'-U742H1' 4.468 5.540 7273273 U742H2'-C743H6 4.472 7.814 6143297 U742H5-C741H2' 5.329 4.237 309153 U742H5-C741H6 5.327 7.494 295402 U742H5-U742H6 5.331 7.861 3042804 U742H5-C743H5 5.330 5.625 321099 U742H6-C741H1' 7.864 5.379 493276 U742H6-C741H2' 7.863 4.237 2666711 U742H6-C741H3' 7.864 4.348 153669 U742H6-U742H1' 7.864 5.540 934367 U742H6-U742H5 7.863 5.336 2855593 U742H6-U742H5'2 7.865 4.083 426047 C743H1'-C743H6 5.561 7.813 725372 C743H3'-C743H6 4.529 7.814 4536577 C743H5-U742H5 5.623 5.333 469102 C743H5-U742H6 5.624 7.861 339161 C743H5-C743H6 5.623 7.804 2307303 C743H5'1-C743H5 4.535 5.618 2753629 C743H5'2-C743H6 4.106 7.815 934841 C743H6-U742H1' 7.812 5.540 643643 C743H6-U742H2' 7.811 4.470 224475 C743H6-C743H1' 7.813 5.567 890772 C743H6-C743H5'2 7.811 4.105 422657 C743H6-G744H8 7.815 7.511 468625 G744H1'-G744H8 5.647 7.511 819951 G744H1'-G745H8 5.647 7.211 283144 G744H2'-G744H1' 4.521 5.650 6005613 G744H2'-G745H8 4.516 7.211 7611761 G744H5'1-G744H1' 4.442 5.650 1951579 G744H5'2-G744H1' 4.094 5.649 320072 G744H5'2-G744H5'1 4.100 4.452 1631835 G744H5'2-G744H8 4.099 7.510 1980806 G744H8-C743H6 7.510 7.818 247980 G744H8-G744H1' 7.510 5.651 930600 G744H8-G744H5'2 7.506 4.098 772712 G744H8-G745H8 7.510 7.211 351139 G745H1'-G745H8 5.568 7.210 916747 G745H1'-A746H8 5.559 7.877 467772 G745H2'-G745H1' 4.498 5.568 8592191 G745H2'-A746H8 4.510 7.878 8139196 G745H4'-G745H1' 4.392 5.555 6805181 G745H4'-G745H8 4.388 7.211 1130865 G745H5'1-G745H5'2 4.395 4.068 20674210 G745H5'2-G745H4' 4.069 4.390 3141061 G745H5'2-G745H8 4.067 7.211 1235072 G745H8-G744H1' 7.209 5.650 389167 G745H8-G744H8 7.209 7.511 221824 G745H8-G745H1' 7.209 5.570 1227618 G745H8-G745H4' 7.201 4.393 127330 G745H8-G745H5'2 7.209 4.067 545515 G745H8-A746H8 7.208 7.879 185215 A746H1'-A746H2 5.790 7.997 321774 A746H1'-A746H2' 5.795 4.447 135759 A746H1'-A746H5'2 5.799 4.105 167595 A746H1'-A746H8 5.795 7.879 974710 A746H1'-A752H2 5.794 8.066 137806 A746H2-A746H1' 7.990 5.797 278363 A746H2-G747H1' 7.989 5.522 368355 A746H2-G747H8 7.986 7.581 316378 A746H2-U753H1' 7.988 5.629 457628 A746H2'-A746H1' 4.443 5.797 5502420 A746H2'-A746H2 4.450 7.987 225584 A746H2'-A746H8 4.443 7.879 2623812 A746H2'-G747H8 4.443 7.583 1795704 A746H2'-A752H2 4.440 8.065 208300 A746H3'-A746H2' 4.671 4.444 516401 A746H3'-A746H8 4.670 7.879 3793993 A746H4'-A746H1' 4.394 5.797 2505213 A746H4'-A746H8 4.390 7.879 1574981 A746H5'2-G745H1' 4.098 5.566 558154 A746H5'2-A746H5'1 4.100 4.382 2712242 A746H5'2-A746H8 4.101 7.878 1291411 A746H8-G745H1' 7.877 5.568 520706 A746H8-G745H8 7.877 7.211 265216 A746H8-A746H1' 7.880 5.796 1223213 A746H8-A746H5'2 7.876 4.100 514555 A746H8-G747H8 7.877 7.581 433438 G747H1'-A746H2 5.523 7.988 455678 G747H1'-G747H8 5.521 7.583 4083263 G747H1'-U748H5 5.520 5.731 292313 G747H1'-A749H8 5.523 8.177 182954 G747H2'-U748H6 4.619 7.701 8151072 G747H3'-G747H1' 4.647 5.521 3368007 G747H3'-G747H5'2 4.649 4.096 3146114 G747H3'-G747H8 4.650 7.583 6214761 G747H3'-U748H5 4.649 5.730 300947 G747H4'-A746H2 4.404 8.003 184455 G747H4'-G747H1' 4.407 5.524 2660148 G747H5'1-G747H5'2 4.295 4.095 15533071 G747H5'1-A752H2 4.303 8.064 145593 G747H5'2-A746H1' 4.099 5.797 502004 G747H5'2-G747H1' 4.094 5.523 313023 G747H5'2-G747H5'1 4.094 4.296 6980626 G747H5'2-G747H8 4.094 7.582 862975 G747H8-A746H2 7.582 7.999 155038 G747H8-A746H8 7.580 7.879 266505 G747H8-G747H1' 7.581 5.522 3947855 G747H8-G747H5'2 7.580 4.096 325678 U748H1'-G747H4' 5.801 4.403 149018 U748H1'-U748H4' 5.796 4.263 1153928 U748H1'-U748H5'1 5.800 4.026 325773 U748H1'-U748H6 5.800 7.701 1448522 U748H1'-A749H8 5.799 8.176 265973 U748H2'-U748H6 4.263 7.704 5196202 U748H3'-A749H8 4.557 8.178 1001387 U748H4'-G747H1' 4.267 5.521 552301 U748H4'-U748H1' 4.264 5.797 3901281 U748H4'-A749H8 4.264 8.178 708920 U748H5'1-U748H1' 4.034 5.799 653207 U748H5'2-G747H1' 4.025 5.523 516046 U748H5'2-U748H6 4.025 7.704 1017939 U748H6-U748H4' 7.702 4.263 1681068 U748H6-U748H5'2 7.700 4.026 591700 A749H1'-A749H2 5.851 8.001 175775 A749H1'-A749H8 5.856 8.178 1146169 A749H2-A749H1' 8.006 5.862 198536 A749H2-C750H5'1 7.996 4.020 156076 A749H2'-A749H1' 4.681 5.856 2362602 A749H2'-A749H8 4.681 8.178 4202953 A749H3'-U748H1' 4.671 5.798 1589690 A749H3'-A749H4' 4.671 4.405 816359 A749H3'-A749H5'1 4.671 4.146 2170095 A749H3'-A749H5'2 4.674 4.058 2562676 A749H3'-C750H5'2 4.673 4.022 2261459 A749H3'-G751H8 4.679 7.914 541395 A749H4'-A749H1' 4.405 5.857 1814300 A749H4'-A749H8 4.406 8.178 327002 A749H5'1-A749H1' 4.148 5.854 202565 A749H5'1-A749H5'2 4.147 4.058 19974752 A749H5'1-A749H8 4.150 8.179 484078 A749H5'2-A749H5'1 4.058 4.147 16483392 A749H5'2-A749H8 4.031 8.178 609030 A749H8-U748H1' 8.177 5.796 195641 A749H8-U748H2' 8.179 4.261 144558 A749H8-U748H5'1 8.177 4.027 278235 A749H8-A749H1' 8.177 5.857 1435385 A749H8-A749H5'1 8.178 4.147 189568 A749H8-A749H5'2 8.179 4.056 227375 A749H8-C750H6 8.177 7.583 251675 C750H1'-A749H2 5.703 8.003 201912 C750H1'-C750H4' 5.707 4.270 339554 C750H1'-C750H5'2 5.723 4.022 158284 C750H1'-C750H6 5.707 7.569 689638 C750H1'-G751H5'2 5.704 4.213 390409 C750H2'-C750H1' 4.214 5.707 1055668 C750H2'-C750H5 4.214 5.808 410640 C750H2'-C750H6 4.214 7.567 3185861 C750H3'-C750H4' 4.558 4.267 6214603 C750H3'-C750H6 4.571 7.568 2618395 C750H4'-A749H1' 4.272 5.860 248104 C750H4'-A749H2 4.267 8.004 303949 C750H4'-C750H1' 4.268 5.709 998803 C750H4'-C750H3' 4.268 4.567 649523 C750H4'-C750H5'2 4.266 4.022 17284972 C750H5-C750H6 5.813 7.570 3180005 C750H5'1-A749H2 4.023 8.002 412592 C750H5'1-C750H1' 4.019 5.710 231626 C750H5'1-C750H4' 4.022 4.267 9207662 C750H5'1-C750H6 4.019 7.569 928529 C750H5'1-G751H8 4.020 7.912 411921 C750H5'1-A752H1' 4.016 5.942 206096 C750H5'2-A749H1' 4.023 5.856 513395 C750H6-A749H8 7.580 8.178 95743 C750H6-C750H1' 7.567 5.708 807073 C750H6-C750H5 7.566 5.812 4637389 C750H6-C750H5'1 7.568 4.021 623550 C750H6-G751H5'2 7.566 4.215 1085227 G751H1'-A752H8 5.775 8.264 452146 G751H2'-G751H1' 4.765 5.775 2757276 G751H2'-G751H5'1 4.765 4.210 660985 G751H2'-G751H8 4.765 7.912 3807183 G751H3'-G751H1' 4.827 5.773 798488 G751H3'-G751H5'2 4.823 4.212 1458813 G751H3'-G751H8 4.825 7.912 1438507 G751H3'-A752H8 4.823 8.264 1315950 G751H4'-G751H1' 4.482 5.777 1973709 G751H4'-G751H5'1 4.480 4.209 3487796 G751H4'-A752H8 4.481 8.263 667565 G751H5'1-G751H4' 4.207 4.485 767101 G751H5'1-G751H8 4.200 7.912 1225718 G751H5'1-A752H2 4.204 8.066 182514 G751H5'2-G751H3' 4.208 4.827 135746 G751H8-C750H5'2 7.908 4.023 192155 A752H1'-A752H2 5.943 8.065 122996 A752H1'-A752H8 5.942 8.264 1111185 A752H1'-U753H6 5.944 7.766 194693 A752H2-U753H1' 8.064 5.629 629657 A752H2'-A752H1' 4.750 5.943 3310602 A752H2'-U753H1' 4.749 5.629 249359 A752H2'-U753H5 4.755 5.660 266509 A752H2'-U753H5'2 4.749 4.157 637429 A752H2'-U753H6 4.750 7.773 1781513 A752H3'-A752H8 4.687 8.264 1917459 A752H3'-U753H6 4.686 7.773 1377775 A752H4'-A752H5'1 4.544 4.334 1181339 A752H4'-A752H8 4.544 8.264 376700 A752H5'1-A752H1' 4.333 5.943 241499 A752H5'1-A752H5'2 4.337 4.240 9589472 A752H5'1-A752H8 4.337 8.264 966599 A752H5'2-A752H1' 4.246 5.943 305536 A752H5'2-A752H5'1 4.243 4.337 6478060 A752H5'2-A752H8 4.240 8.264 2027428 A752H8-G751H1' 8.262 5.776 423114 A752H8-A752H1' 8.262 5.943 1246017 A752H8-A752H5'1 8.262 4.335 129730 A752H8-A752H5'2 8.261 4.249 329377 U753H1'-A746H2 5.628 7.987 516060 U753H1'-A752H2 5.627 8.065 771730 U753H1'-U753H2' 5.626 4.298 646466 U753H1'-U753H5'2 5.614 4.146 135863 U753H1'-C754H6 5.627 7.917 437394 U753H2'-U753H1' 4.295 5.629 3098426 U753H2'-U753H6 4.295 7.773 2562738 U753H2'-C754H5 4.292 5.768 1006610 U753H2'-C754H6 4.294 7.920 4629877 U753H3'-U753H6 4.568 7.772 2558199 U753H5-A752H8 5.653 8.265 193657 U753H5-U753H6 5.657 7.773 5830882 U753H5'1-U753H5'2 4.393 4.160 13000188 U753H5'1-U753H6 4.384 7.773 829092 U753H5'2-U753H5'1 4.161 4.386 3885459 U753H5'2-U753H6 4.161 7.773 1183245 U753H6-A752H1' 7.772 5.942 174288 U753H6-A752H8 7.774 8.264 110228 U753H6-U753H2' 7.772 4.297 726964 U753H6-U753H5 7.772 5.659 6639741 U753H6-U753H5'2 7.772 4.164 483180 C754H1'-C754H6 5.541 7.921 729039 C754H2'-C754H1' 4.542 5.542 13692057 C754H2'-C754H6 4.544 7.920 5154625 C754H2'-G755H8 4.537 7.500 11957750 C754H3'-C754H5 4.555 5.769 1209491 C754H4'-C754H6 4.416 7.918 914626 C754H5-U753H2' 5.764 4.296 218705 C754H5-U753H6 5.774 7.778 214452 C754H5-C754H6 5.768 7.917 6778303 C754H5'1-C754H6 4.464 7.918 1115929 C754H5'2-C754H1' 4.169 5.543 968279 C754H5'2-C754H5 4.164 5.768 539573 C754H5'2-C754H5'1 4.165 4.460 1396842 C754H5'2-C754H6 4.167 7.919 1701605 C754H6-U753H1' 7.919 5.628 636314 C754H6-U753H2' 7.920 4.296 1201707 C754H6-C754H1' 7.919 5.543 1353054 C754H6-C754H5 7.918 5.770 7951366 C754H6-C754H5'2 7.920 4.167 638489 C754H6-G755H8 7.917 7.499 509592 G755H1'-G755H8 5.616 7.499 786085 G755H1'-A756H8 5.619 7.740 733646 G755H2'-G755H1' 4.605 5.616 5485369 G755H2'-A756H8 4.608 7.739 9867710 G755H3'-G755H1' 4.480 5.621 3421956 G755H3'-G755H8 4.489 7.511 9769134 G755H3'-A756H1' 4.489 5.916 1679987 G755H5'1-G755H8 4.435 7.506 2464840 G755H5'2-G755H1' 4.145 5.620 389136 G755H5'2-G755H2' 4.139 4.597 388743 G755H5'2-G755H5'1 4.142 4.432 1456967 G755H8-C754H5 7.511 5.762 268240 G755H8-C754H6 7.495 7.925 213849 G755H8-G755H1' 7.498 5.617 1139167 G755H8-A756H8 7.497 7.741 245108 A756H1'-A756H2 5.914 7.428 183191 A756H1'-A756H8 5.915 7.739 653199 A756H1'-G757H8 5.915 7.060 370499 A756H2-A756H1' 7.426 5.916 135274 A756H2-G757H1' 7.428 5.558 2013383 A756H2'-A756H1' 4.698 5.917 5869228 A756H2'-A756H2 4.695 7.430 276110 A756H2'-A756H8 4.697 7.739 894812 A756H2'-G757H1' 4.696 5.554 831326 A756H2'-G757H8 4.698 7.061 6418076 A756H3'-G757H8 4.629 7.061 1703969 A756H5'2-A756H1' 4.137 5.915 283058 A756H5'2-A756H8 4.137 7.739 1508253 A756H8-A756H1' 7.737 5.917 989758 A756H8-G757H8 7.737 7.061 282757 G757H1'-A756H2 5.557 7.429 3322067 G757H1'-G757H8 5.554 7.060 755716 G757H2'-U758H5 4.389 5.031 183184 G757H2'-U758H6 4.391 7.660 6696087 G757H4'-G757H5'2 4.413 4.031 15619165 G757H5'2-A756H1' 4.023 5.917 108236 G757H5'2-G757H1' 4.033 5.555 306816 G757H5'2-G757H5'1 4.035 4.421 1539313 G757H5'2-G757H8 4.030 7.061 2019291 G757H8-A756H1' 7.061 5.917 507115 G757H8-A756H2 7.061 7.430 158299 G757H8-A756H8 7.058 7.741 244902 G757H8-G757H1' 7.061 5.555 902301 G757H8-G757H2' 7.059 4.358 196696 G757H8-G757H5'2 7.060 4.029 906174 G757H8-U758H6 7.056 7.666 188809 U758H1'-A740H2 5.546 7.405 449262 U758H1'-U758H5'2 5.545 4.078 248939 U758H1'-U758H6 5.549 7.660 1213042 U758H1'-G759H8 5.541 7.705 1232303 U758H2'-U758H1' 4.620 5.551 5254380 U758H5-G757H8 5.027 7.062 284729 U758H5-U758H5'2 4.940 4.090 860334 U758H5-U758H6 5.027 7.660 4640610 U758H5'1-U758H5 4.533 5.032 117999 U758H5'2-U758H1' 4.083 5.545 502663 U758H5'2-U758H5'1 4.096 4.537 543657 U758H6-G757H5'1 7.652 4.423 186971 U758H6-G757H8 7.659 7.061 242045 U758H6-U758H1' 7.660 5.551 1656644 U758H6-U758H5 7.659 5.033 1100255 G759H1'-A740H2 5.807 7.405 1329514 G759H1'-G759H5'2 5.807 4.144 187589 G759H1'-G759H8 5.800 7.701 1448522 G759H1'-C760H6 5.811 7.649 558197 G759H2'-G759H1' 4.531 5.809 6650285 G759H2'-C760H1' 4.532 5.486 1035365 G759H2'-C760H5 4.536 5.240 877521 G759H2'-C760H6 4.532 7.656 10842696 G759H5'1-G759H5'2 4.488 4.141 16231078 G759H5'2-G759H1' 4.144 5.807 552290 G759H5'2-G759H5'1 4.140 4.497 1239060 G759H5'2-G759H8 4.139 7.703 2720666 G759H8-U758H1' 7.706 5.541 1735397 G759H8-G759H1' 7.701 5.804 1638574 G759H8-G759H5'2 7.704 4.140 1078749 C760H1'-C760H2' 5.485 4.176 1641768 C760H1'-C760H6 5.486 7.655 658556 C760H1'-C761H6 5.491 7.480 433903 C760H2'-C760H1' 4.174 5.486 4567268 C760H2'-C760H5 4.168 5.233 120615 C760H2'-C760H6 4.174 7.656 676733 C760H2'-C761H1' 4.174 6.105 297971 C760H2'-C761H6 4.174 7.482 4101279 C760H3'-C760H6 4.429 7.656 4077146 C760H3'-C761H5'1 4.403 4.507 872301 C760H4'-C760H1' 4.377 5.486 1759932 C760H5-C760H6 5.236 7.652 5188708 C760H5-C761H5 5.239 5.541 256475 C760H5'2-C760H1' 4.054 5.486 378833 C760H5'2-C760H5 4.056 5.241 110098 C760H5'2-C760H6 4.069 7.659 1183842 C760H6-C760H1' 7.653 5.486 934484 C760H6-C760H2' 7.654 4.177 425228 C760H6-C760H5 7.653 5.239 4588016 C760H6-C760H5'2 7.657 4.063 535840 C761H1'-C761H6 6.103 7.481 485867 C761H2'-C761H1' 4.627 6.105 2603920 C761H2'-C761H3' 4.629 4.941 339266 C761H3'-C761H1' 4.939 6.105 500197 C761H3'-C761H6 4.939 7.481 1154638 C761H4'-C761H1' 4.408 6.105 2138243 C761H5-C760H2' 5.542 4.175 477046 C761H5-C760H5 5.543 5.240 558296 C761H5-C761H6 5.543 7.472 2704742 C761H5'1-C761H1' 4.504 6.106 254560 C761H5'1-C761H3' 4.508 4.932 188001 C761H5'2-C761H1' 4.089 6.104 203054 C761H6-C760H2' 7.481 4.176 2466025 C761H6-C761H1' 7.480 6.105 759559 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aromatic . 'not observed' 8 ppm . . . 4.7 . . 34919 1 2 . . H 1 H-aromatic . 'not observed' 14 ppm . . . 4.7 . . 34919 1 stop_ save_