data_30697 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30697 _Entry.Title ; Solution Structure of the Tau pre-mRNA Exon 10 Splicing Regulatory Element ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-12-16 _Entry.Accession_date 2019-12-16 _Entry.Last_release_date 2020-01-17 _Entry.Original_release_date 2020-01-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30697 stop_ 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 J. Chen J. L. . . 30697 2 M. Fountain M. A. . . 30697 3 M. Disney M. D. . . 30697 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'A-form tau RNA hairpin' . 30697 'Adenine bulge' . 30697 RNA . 30697 'RNA complex' . 30697 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 30697 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 118 30697 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 . . 2020-05-15 . original BMRB . 30697 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6VA1 . 30697 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30697 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32364710 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Design, Optimization, and Study of Small Molecules That Target Tau Pre-mRNA and Affect Splicing ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 142 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 8706 _Citation.Page_last 8727 _Citation.Year 2020 _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 Jonathan Chen J. L. . . 30697 1 2 Peiyuan Zhang P. . . . 30697 1 3 Masahito Abe M. . . . 30697 1 4 Haruo Aikawa H. . . . 30697 1 5 Liying Zhang L. . . . 30697 1 6 Alexander Frank A. J. . . 30697 1 7 Timothy Zembryski T. . . . 30697 1 8 Christopher Hubbs C. . . . 30697 1 9 HaJeung Park H. . . . 30697 1 10 Jane Withka J. . . . 30697 1 11 Claire Steppan C. . . . 30697 1 12 Lucy Rogers L. . . . 30697 1 13 Shawn Cabral S. . . . 30697 1 14 Martin Pettersson M. . . . 30697 1 15 Travis Wager T. T. . . 30697 1 16 Matthew Fountain M. A. . . 30697 1 17 Gavin Rumbaugh G. . . . 30697 1 18 Jessica Childs-Disney J. L. . . 30697 1 19 Matthew Disney M. D. . . 30697 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30697 _Assembly.ID 1 _Assembly.Name 'Tau pre-mRNA Exon 10 Splicing Regulatory Element' _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 entity_1 1 $entity_1 A A yes . . . . . . 30697 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30697 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30697 _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 ; CCGGCAGUGUG ; _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3538.154 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . C . 30697 1 2 . C . 30697 1 3 . G . 30697 1 4 . G . 30697 1 5 . C . 30697 1 6 . A . 30697 1 7 . G . 30697 1 8 . U . 30697 1 9 . G . 30697 1 10 . U . 30697 1 11 . G . 30697 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 . C 1 1 30697 1 . C 2 2 30697 1 . G 3 3 30697 1 . G 4 4 30697 1 . C 5 5 30697 1 . A 6 6 30697 1 . G 7 7 30697 1 . U 8 8 30697 1 . G 9 9 30697 1 . U 10 10 30697 1 . G 11 11 30697 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30697 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CACACGUCGG ; _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 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3175.964 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . C . 30697 2 2 . A . 30697 2 3 . C . 30697 2 4 . A . 30697 2 5 . C . 30697 2 6 . G . 30697 2 7 . U . 30697 2 8 . C . 30697 2 9 . G . 30697 2 10 . G . 30697 2 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 . C 1 1 30697 2 . A 2 2 30697 2 . C 3 3 30697 2 . A 4 4 30697 2 . C 5 5 30697 2 . G 6 6 30697 2 . U 7 7 30697 2 . C 8 8 30697 2 . G 9 9 30697 2 . G 10 10 30697 2 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 30697 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30697 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30697 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 30697 _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' . . . . . . . . . . . . . . . . 30697 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30697 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30697 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7 mM WT Tau RNA, 10 mM KH2PO4/K2HPO4, 0.05 mM EDTA, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'WT Tau RNA' 'natural abundance' . . 1 $entity_1 . . 0.7 . . mM . . . . 30697 1 2 'WT Tau RNA' 'natural abundance' . . 2 $entity_2 . . 0.7 . . mM . . . . 30697 1 3 KH2PO4/K2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 30697 1 4 EDTA 'natural abundance' . . . . . . 0.05 . . mM . . . . 30697 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30697 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7 mM WT Tau RNA, 10 mM KH2PO4/K2HPO4, 0.05 mM EDTA, 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 'WT Tau RNA' 'natural abundance' . . 1 $entity_1 . . 0.7 . . mM . . . . 30697 2 2 'WT Tau RNA' 'natural abundance' . . 2 $entity_2 . . 0.7 . . mM . . . . 30697 2 3 KH2PO4/K2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 30697 2 4 EDTA 'natural abundance' . . . . . . 0.05 . . mM . . . . 30697 2 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 30697 _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' 10 . mM 30697 1 pH 6.0 . pH 30697 1 pressure 1 . atm 30697 1 temperature 298 . K 30697 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 30697 _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' 10 . mM 30697 2 pH 6.0 . pH 30697 2 pressure 1 . atm 30697 2 temperature 281.5 . K 30697 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30697 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30697 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30697 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30697 _Software.ID 2 _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' . . 30697 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30697 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30697 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30697 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30697 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30697 _Software.ID 4 _Software.Type . _Software.Name Amber _Software.Version 14 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . 30697 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30697 4 . 'structure calculation' 30697 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30697 _NMR_spectrometer.ID 1 _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_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30697 _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' . 700 . . . 30697 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 30697 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 'D2O 2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30697 1 2 'H2O 2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30697 1 3 'D2O 2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30697 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 30697 _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 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 30697 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 30697 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 'D2O 2D 1H-1H NOESY' . . . 30697 1 2 'H2O 2D 1H-1H NOESY' . . . 30697 1 3 'D2O 2D DQF-COSY' . . . 30697 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 C H1' H 1 5.609 0.003 . . . . . . A 1 C H1' . 30697 1 2 . 1 . 1 1 1 C H2' H 1 4.471 0.001 . . . . . . A 1 C H2' . 30697 1 3 . 1 . 1 1 1 C H3' H 1 4.561 0.002 . . . . . . A 1 C H3' . 30697 1 4 . 1 . 1 1 1 C H5 H 1 6.091 0.002 . . . . . . A 1 C H5 . 30697 1 5 . 1 . 1 1 1 C H6 H 1 8.205 0.001 . . . . . . A 1 C H6 . 30697 1 6 . 1 . 1 2 2 C H1' H 1 5.680 0.002 . . . . . . A 2 C H1' . 30697 1 7 . 1 . 1 2 2 C H2' H 1 4.689 0.002 . . . . . . A 2 C H2' . 30697 1 8 . 1 . 1 2 2 C H5 H 1 5.675 0.000 . . . . . . A 2 C H5 . 30697 1 9 . 1 . 1 2 2 C H6 H 1 8.049 0.002 . . . . . . A 2 C H6 . 30697 1 10 . 1 . 1 3 3 G H1' H 1 5.806 0.004 . . . . . . A 3 G H1' . 30697 1 11 . 1 . 1 3 3 G H2' H 1 4.642 0.000 . . . . . . A 3 G H2' . 30697 1 12 . 1 . 1 3 3 G H8 H 1 7.701 0.002 . . . . . . A 3 G H8 . 30697 1 13 . 1 . 1 4 4 G H1' H 1 5.804 0.003 . . . . . . A 4 G H1' . 30697 1 14 . 1 . 1 4 4 G H2' H 1 4.623 0.009 . . . . . . A 4 G H2' . 30697 1 15 . 1 . 1 4 4 G H3' H 1 4.515 0.000 . . . . . . A 4 G H3' . 30697 1 16 . 1 . 1 4 4 G H8 H 1 7.310 0.001 . . . . . . A 4 G H8 . 30697 1 17 . 1 . 1 5 5 C H1' H 1 5.655 0.003 . . . . . . A 5 C H1' . 30697 1 18 . 1 . 1 5 5 C H2' H 1 4.613 0.003 . . . . . . A 5 C H2' . 30697 1 19 . 1 . 1 5 5 C H3' H 1 4.222 0.003 . . . . . . A 5 C H3' . 30697 1 20 . 1 . 1 5 5 C H5 H 1 5.395 0.002 . . . . . . A 5 C H5 . 30697 1 21 . 1 . 1 5 5 C H6 H 1 7.546 0.001 . . . . . . A 5 C H6 . 30697 1 22 . 1 . 1 6 6 A H1' H 1 6.082 0.001 . . . . . . A 6 A H1' . 30697 1 23 . 1 . 1 6 6 A H2' H 1 4.532 0.001 . . . . . . A 6 A H2' . 30697 1 24 . 1 . 1 6 6 A H3' H 1 4.657 0.000 . . . . . . A 6 A H3' . 30697 1 25 . 1 . 1 6 6 A H8 H 1 8.327 0.003 . . . . . . A 6 A H8 . 30697 1 26 . 1 . 1 7 7 G H1' H 1 5.719 0.002 . . . . . . A 7 G H1' . 30697 1 27 . 1 . 1 7 7 G H2' H 1 4.696 0.001 . . . . . . A 7 G H2' . 30697 1 28 . 1 . 1 7 7 G H3' H 1 4.564 0.006 . . . . . . A 7 G H3' . 30697 1 29 . 1 . 1 7 7 G H8 H 1 7.792 0.002 . . . . . . A 7 G H8 . 30697 1 30 . 1 . 1 8 8 U H1' H 1 5.639 0.009 . . . . . . A 8 U H1' . 30697 1 31 . 1 . 1 8 8 U H2' H 1 4.739 0.001 . . . . . . A 8 U H2' . 30697 1 32 . 1 . 1 8 8 U H3' H 1 4.585 0.000 . . . . . . A 8 U H3' . 30697 1 33 . 1 . 1 8 8 U H5 H 1 5.100 0.002 . . . . . . A 8 U H5 . 30697 1 34 . 1 . 1 8 8 U H6 H 1 7.822 0.004 . . . . . . A 8 U H6 . 30697 1 35 . 1 . 1 9 9 G H1' H 1 5.855 0.002 . . . . . . A 9 G H1' . 30697 1 36 . 1 . 1 9 9 G H2' H 1 4.503 0.004 . . . . . . A 9 G H2' . 30697 1 37 . 1 . 1 9 9 G H3' H 1 4.544 0.000 . . . . . . A 9 G H3' . 30697 1 38 . 1 . 1 9 9 G H8 H 1 7.744 0.002 . . . . . . A 9 G H8 . 30697 1 39 . 1 . 1 10 10 U H1' H 1 5.502 0.008 . . . . . . A 10 U H1' . 30697 1 40 . 1 . 1 10 10 U H2' H 1 4.363 0.002 . . . . . . A 10 U H2' . 30697 1 41 . 1 . 1 10 10 U H3' H 1 4.505 0.000 . . . . . . A 10 U H3' . 30697 1 42 . 1 . 1 10 10 U H5 H 1 5.172 0.001 . . . . . . A 10 U H5 . 30697 1 43 . 1 . 1 10 10 U H6 H 1 7.715 0.002 . . . . . . A 10 U H6 . 30697 1 44 . 1 . 1 11 11 G H1' H 1 5.909 0.002 . . . . . . A 11 G H1' . 30697 1 45 . 1 . 1 11 11 G H2' H 1 4.084 0.001 . . . . . . A 11 G H2' . 30697 1 46 . 1 . 1 11 11 G H3' H 1 4.343 0.000 . . . . . . A 11 G H3' . 30697 1 47 . 1 . 1 11 11 G H8 H 1 7.724 0.002 . . . . . . A 11 G H8 . 30697 1 48 . 2 . 2 1 1 C H1' H 1 5.542 0.006 . . . . . . B 12 C H1' . 30697 1 49 . 2 . 2 1 1 C H2' H 1 4.529 0.002 . . . . . . B 12 C H2' . 30697 1 50 . 2 . 2 1 1 C H3' H 1 4.629 0.004 . . . . . . B 12 C H3' . 30697 1 51 . 2 . 2 1 1 C H5 H 1 6.043 0.000 . . . . . . B 12 C H5 . 30697 1 52 . 2 . 2 1 1 C H6 H 1 8.167 0.001 . . . . . . B 12 C H6 . 30697 1 53 . 2 . 2 2 2 A H1' H 1 6.035 0.002 . . . . . . B 13 A H1' . 30697 1 54 . 2 . 2 2 2 A H2 H 1 7.599 0.001 . . . . . . B 13 A H2 . 30697 1 55 . 2 . 2 2 2 A H2' H 1 4.591 0.004 . . . . . . B 13 A H2' . 30697 1 56 . 2 . 2 2 2 A H3' H 1 4.895 0.003 . . . . . . B 13 A H3' . 30697 1 57 . 2 . 2 2 2 A H8 H 1 8.345 0.002 . . . . . . B 13 A H8 . 30697 1 58 . 2 . 2 3 3 C H1' H 1 5.478 0.009 . . . . . . B 14 C H1' . 30697 1 59 . 2 . 2 3 3 C H2' H 1 4.312 0.001 . . . . . . B 14 C H2' . 30697 1 60 . 2 . 2 3 3 C H3' H 1 4.589 0.003 . . . . . . B 14 C H3' . 30697 1 61 . 2 . 2 3 3 C H5 H 1 5.297 0.002 . . . . . . B 14 C H5 . 30697 1 62 . 2 . 2 3 3 C H6 H 1 7.705 0.003 . . . . . . B 14 C H6 . 30697 1 63 . 2 . 2 4 4 A H1' H 1 5.975 0.005 . . . . . . B 15 A H1' . 30697 1 64 . 2 . 2 4 4 A H2 H 1 7.483 0.002 . . . . . . B 15 A H2 . 30697 1 65 . 2 . 2 4 4 A H2' H 1 4.534 0.000 . . . . . . B 15 A H2' . 30697 1 66 . 2 . 2 4 4 A H3' H 1 4.441 0.004 . . . . . . B 15 A H3' . 30697 1 67 . 2 . 2 4 4 A H8 H 1 8.077 0.002 . . . . . . B 15 A H8 . 30697 1 68 . 2 . 2 5 5 C H1' H 1 5.485 0.006 . . . . . . B 16 C H1' . 30697 1 69 . 2 . 2 5 5 C H2' H 1 4.320 0.002 . . . . . . B 16 C H2' . 30697 1 70 . 2 . 2 5 5 C H3' H 1 4.436 0.005 . . . . . . B 16 C H3' . 30697 1 71 . 2 . 2 5 5 C H5 H 1 5.340 0.004 . . . . . . B 16 C H5 . 30697 1 72 . 2 . 2 5 5 C H6 H 1 7.406 0.002 . . . . . . B 16 C H6 . 30697 1 73 . 2 . 2 6 6 G H1' H 1 5.712 0.002 . . . . . . B 17 G H1' . 30697 1 74 . 2 . 2 6 6 G H2' H 1 4.615 0.001 . . . . . . B 17 G H2' . 30697 1 75 . 2 . 2 6 6 G H3' H 1 4.505 0.001 . . . . . . B 17 G H3' . 30697 1 76 . 2 . 2 6 6 G H8 H 1 7.593 0.004 . . . . . . B 17 G H8 . 30697 1 77 . 2 . 2 7 7 U H1' H 1 5.425 0.007 . . . . . . B 18 U H1' . 30697 1 78 . 2 . 2 7 7 U H2' H 1 4.109 0.001 . . . . . . B 18 U H2' . 30697 1 79 . 2 . 2 7 7 U H3' H 1 4.567 0.007 . . . . . . B 18 U H3' . 30697 1 80 . 2 . 2 7 7 U H5 H 1 5.516 0.002 . . . . . . B 18 U H5 . 30697 1 81 . 2 . 2 7 7 U H6 H 1 7.908 0.002 . . . . . . B 18 U H6 . 30697 1 82 . 2 . 2 8 8 C H1' H 1 5.660 0.002 . . . . . . B 19 C H1' . 30697 1 83 . 2 . 2 8 8 C H2' H 1 4.568 0.001 . . . . . . B 19 C H2' . 30697 1 84 . 2 . 2 8 8 C H3' H 1 4.380 0.000 . . . . . . B 19 C H3' . 30697 1 85 . 2 . 2 8 8 C H5 H 1 5.634 0.001 . . . . . . B 19 C H5 . 30697 1 86 . 2 . 2 8 8 C H6 H 1 8.002 0.004 . . . . . . B 19 C H6 . 30697 1 87 . 2 . 2 9 9 G H1' H 1 5.653 0.005 . . . . . . B 20 G H1' . 30697 1 88 . 2 . 2 9 9 G H2' H 1 4.571 0.002 . . . . . . B 20 G H2' . 30697 1 89 . 2 . 2 9 9 G H3' H 1 4.495 0.000 . . . . . . B 20 G H3' . 30697 1 90 . 2 . 2 9 9 G H8 H 1 7.492 0.003 . . . . . . B 20 G H8 . 30697 1 91 . 2 . 2 10 10 G H1' H 1 5.868 0.007 . . . . . . B 21 G H1' . 30697 1 92 . 2 . 2 10 10 G H2' H 1 4.064 0.001 . . . . . . B 21 G H2' . 30697 1 93 . 2 . 2 10 10 G H8 H 1 7.378 0.001 . . . . . . B 21 G H8 . 30697 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 30697 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 'D2O 2D 1H-1H NOESY' . . . 30697 2 2 'H2O 2D 1H-1H NOESY' . . . 30697 2 3 'D2O 2D DQF-COSY' . . . 30697 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 C H41 H 1 7.278 0.003 . . . . . . A 1 C H41 . 30697 2 2 . 1 . 1 1 1 C H42 H 1 8.306 0.001 . . . . . . A 1 C H42 . 30697 2 3 . 1 . 1 2 2 C H41 H 1 6.958 0.005 . . . . . . A 2 C H41 . 30697 2 4 . 1 . 1 2 2 C H42 H 1 8.521 0.002 . . . . . . A 2 C H42 . 30697 2 5 . 1 . 1 3 3 G H1 H 1 12.487 0.006 . . . . . . A 3 G H1 . 30697 2 6 . 1 . 1 4 4 G H1 H 1 12.284 0.002 . . . . . . A 4 G H1 . 30697 2 7 . 1 . 1 5 5 C H41 H 1 6.878 0.008 . . . . . . A 5 C H41 . 30697 2 8 . 1 . 1 5 5 C H42 H 1 8.369 0.006 . . . . . . A 5 C H42 . 30697 2 9 . 1 . 1 7 7 G H1 H 1 12.791 0.002 . . . . . . A 7 G H1 . 30697 2 10 . 1 . 1 8 8 U H3 H 1 13.676 0.004 . . . . . . A 8 U H3 . 30697 2 11 . 1 . 1 9 9 G H1 H 1 12.659 0.003 . . . . . . A 9 G H1 . 30697 2 12 . 1 . 1 10 10 U H3 H 1 14.074 0.000 . . . . . . A 10 U H3 . 30697 2 13 . 2 . 2 2 2 A H61 H 1 6.205 0.000 . . . . . . B 13 A H61 . 30697 2 14 . 2 . 2 3 3 C H41 H 1 6.930 0.003 . . . . . . B 14 C H41 . 30697 2 15 . 2 . 2 3 3 C H42 H 1 8.323 0.003 . . . . . . B 14 C H42 . 30697 2 16 . 2 . 2 4 4 A H61 H 1 6.200 0.004 . . . . . . B 15 A H61 . 30697 2 17 . 2 . 2 4 4 A H62 H 1 8.117 0.004 . . . . . . B 15 A H62 . 30697 2 18 . 2 . 2 5 5 C H41 H 1 6.897 0.009 . . . . . . B 16 C H41 . 30697 2 19 . 2 . 2 5 5 C H42 H 1 8.127 0.004 . . . . . . B 16 C H42 . 30697 2 20 . 2 . 2 6 6 G H1 H 1 13.035 0.002 . . . . . . B 17 G H1 . 30697 2 21 . 2 . 2 7 7 U H3 H 1 11.567 0.003 . . . . . . B 18 U H3 . 30697 2 22 . 2 . 2 8 8 C H41 H 1 6.756 0.003 . . . . . . B 19 C H41 . 30697 2 23 . 2 . 2 8 8 C H42 H 1 8.388 0.003 . . . . . . B 19 C H42 . 30697 2 24 . 2 . 2 9 9 G H1 H 1 12.707 0.004 . . . . . . B 20 G H1 . 30697 2 25 . 2 . 2 10 10 G H1 H 1 13.457 0.002 . . . . . . B 21 G H1 . 30697 2 stop_ save_