data_30546 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30546 _Entry.Title ; RNA Duplex containing the internal loop 5'-GCUU/3'-UUCG ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-11-29 _Entry.Accession_date 2018-11-29 _Entry.Last_release_date 2018-12-13 _Entry.Original_release_date 2018-12-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _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' 30546 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 K. Berger K. D. . . 30546 2 S. Kennedy S. D. . . 30546 3 D. Turner D. H. . . 30546 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Bifurcated GU' . 30546 Duplex . 30546 'Internal loop' . 30546 RNA . 30546 'UC pairs' . 30546 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30546 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 24 30546 '1H chemical shifts' 148 30546 '31P chemical shifts' 7 30546 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-07-09 2018-11-29 update BMRB 'update entry citation' 30546 1 . . 2019-02-08 2018-11-29 original author 'original release' 30546 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30547 "RNA Duplex containing the internal loop 5'-GCAU/3'-UACG" 30546 BMRB 30548 "RNA Duplex containing the internal loop 5'-UUCG/3'-GCUU" 30546 PDB 6N8F . 30546 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30546 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30702283 _Citation.Full_citation . _Citation.Title ; Nuclear Magnetic Resonance Reveals That GU Base Pairs Flanking Internal Loops Can Adopt Diverse Structures ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 58 _Citation.Journal_issue 8 _Citation.Journal_ASTM BICHAW _Citation.Journal_ISSN 0006-2960 _Citation.Journal_CSD 0033 _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 1094 _Citation.Page_last 1108 _Citation.Year 2019 _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 K. Berger K. D. . . 30546 1 2 S. Kennedy S. D. . . 30546 1 3 D. Turner D. H. . . 30546 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30546 _Assembly.ID 1 _Assembly.Name "RNA (5'-R(*CP*GP*CP*AP*GP*CP*UP*UP*AP*CP*GP*C)-3'), RNA (5'-R(*GP*CP*GP*UP*GP*CP*UP*UP*UP*GP*CP*G)-3')" _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 . . . . . . 30546 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30546 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30546 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "RNA (5'-R(*CP*GP*CP*AP*GP*CP*UP*UP*AP*CP*GP*C)-3')" _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 ; CGCAGCUUACGC ; _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 12 _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 3787.312 _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 1 C . 30546 1 2 2 G . 30546 1 3 3 C . 30546 1 4 4 A . 30546 1 5 5 G . 30546 1 6 6 C . 30546 1 7 7 U . 30546 1 8 8 U . 30546 1 9 9 A . 30546 1 10 10 C . 30546 1 11 11 G . 30546 1 12 12 C . 30546 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 30546 1 . G 2 2 30546 1 . C 3 3 30546 1 . A 4 4 30546 1 . G 5 5 30546 1 . C 6 6 30546 1 . U 7 7 30546 1 . U 8 8 30546 1 . A 9 9 30546 1 . C 10 10 30546 1 . G 11 11 30546 1 . C 12 12 30546 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30546 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name "RNA (5'-R(*GP*CP*GP*UP*GP*CP*UP*UP*UP*GP*CP*G)-3')" _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 ; GCGUGCUUUGCG ; _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 12 _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 3821.280 _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 13 G . 30546 2 2 14 C . 30546 2 3 15 G . 30546 2 4 16 U . 30546 2 5 17 G . 30546 2 6 18 C . 30546 2 7 19 U . 30546 2 8 20 U . 30546 2 9 21 U . 30546 2 10 22 G . 30546 2 11 23 C . 30546 2 12 24 G . 30546 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 . G 1 1 30546 2 . C 2 2 30546 2 . G 3 3 30546 2 . U 4 4 30546 2 . G 5 5 30546 2 . C 6 6 30546 2 . U 7 7 30546 2 . U 8 8 30546 2 . U 9 9 30546 2 . G 10 10 30546 2 . C 11 11 30546 2 . G 12 12 30546 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 30546 _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 . 32644 'no natural source' . unidentified . . . . . . . . . . . . . . . . . . . . 30546 1 2 2 $entity_2 . 32644 'no natural source' . unidentified . . . . . . . . . . . . . . . . . . . . 30546 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 30546 _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' . . . . . . . . . . . . . . . . 30546 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30546 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30546 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM RNA (5'-R(*CP*GP*CP*AP*GP*CP*UP*UP*AP*CP*GP*C)-3'), 1 mM RNA (5'-R(*GP*CP*GP*UP*GP*CP*UP*UP*UP*GP*CP*G)-3'), 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "RNA (5'-R(*CP*GP*CP*AP*GP*CP*UP*UP*AP*CP*GP*C)-3')" none 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 30546 1 2 "RNA (5'-R(*GP*CP*GP*UP*GP*CP*UP*UP*UP*GP*CP*G)-3')" none 1 $assembly 2 $entity_2 . . 1 . . mM . . . . 30546 1 3 'sodium chloride' 'natural abundance' . . . . . . 80 . . mM . . . . 30546 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 30546 1 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 30546 _Sample_condition_list.ID 1 _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' 130 . mM 30546 1 pH 6.2 . pH 30546 1 pressure 1 . atm 30546 1 temperature 298 . K 30546 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30546 _Software.ID 1 _Software.Type . _Software.Name AMBER _Software.Version . _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' . . 30546 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30546 1 'structure calculation' 30546 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30546 _Software.ID 2 _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 . . 30546 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30546 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30546 _Software.ID 3 _Software.Type . _Software.Name vnmr _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30546 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30546 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30546 _Software.ID 4 _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' . . 30546 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30546 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30546 _Software.ID 5 _Software.Type . _Software.Name NMRDraw _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' . . 30546 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30546 5 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 30546 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 30546 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 30546 _NMR_spectrometer_list.ID 1 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 Varian INOVA . 600 . . . 30546 1 2 NMR_spectrometer_2 Varian INOVA . 500 . . . 30546 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 30546 _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 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30546 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30546 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30546 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 30546 _Chem_shift_reference.ID 1 _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 0.25144953 . . . . . 30546 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 1.0 . . . . . 30546 1 P 31 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.404808636 . . . . . 30546 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 30546 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.02 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' . . . 30546 1 2 '2D 1H-1H TOCSY' . . . 30546 1 3 '2D 1H-13C HSQC' . . . 30546 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 5.588 0.005 . 1 . . . . A 1 C H1' . 30546 1 2 . 1 1 1 1 C H2' H 1 4.574 0.005 . 1 . . . . A 1 C H2' . 30546 1 3 . 1 1 1 1 C H3' H 1 4.556 0.005 . 1 . . . . A 1 C H3' . 30546 1 4 . 1 1 1 1 C H4' H 1 4.341 0.005 . 1 . . . . A 1 C H4' . 30546 1 5 . 1 1 1 1 C H5 H 1 5.988 0.005 . 1 . . . . A 1 C H5 . 30546 1 6 . 1 1 1 1 C H5' H 1 4.053 0.005 . 2 . . . . A 1 C H5' . 30546 1 7 . 1 1 1 1 C H5'' H 1 3.939 0.005 . 2 . . . . A 1 C H5'' . 30546 1 8 . 1 1 1 1 C H6 H 1 8.052 0.005 . 1 . . . . A 1 C H6 . 30546 1 9 . 1 1 1 1 C H41 H 1 8.124 0.005 . 1 . . . . A 1 C H41 . 30546 1 10 . 1 1 1 1 C H42 H 1 6.908 0.005 . 1 . . . . A 1 C H42 . 30546 1 11 . 1 1 1 1 C C6 C 13 142.903 0.2 . 1 . . . . A 1 C C6 . 30546 1 12 . 1 1 2 2 G H1 H 1 13.060 0.005 . 1 . . . . A 2 G H1 . 30546 1 13 . 1 1 2 2 G H1' H 1 5.784 0.005 . 1 . . . . A 2 G H1' . 30546 1 14 . 1 1 2 2 G H2' H 1 4.572 0.005 . 1 . . . . A 2 G H2' . 30546 1 15 . 1 1 2 2 G H3' H 1 4.696 0.005 . 1 . . . . A 2 G H3' . 30546 1 16 . 1 1 2 2 G H4' H 1 4.511 0.005 . 1 . . . . A 2 G H4' . 30546 1 17 . 1 1 2 2 G H8 H 1 7.798 0.005 . 1 . . . . A 2 G H8 . 30546 1 18 . 1 1 2 2 G C8 C 13 136.544 0.2 . 1 . . . . A 2 G C8 . 30546 1 19 . 1 1 2 2 G P P 31 -3.925 0.02 . 1 . . . . A 2 G P . 30546 1 20 . 1 1 3 3 C H1' H 1 5.508 0.005 . 1 . . . . A 3 C H1' . 30546 1 21 . 1 1 3 3 C H2' H 1 4.564 0.005 . 1 . . . . A 3 C H2' . 30546 1 22 . 1 1 3 3 C H3' H 1 4.538 0.005 . 1 . . . . A 3 C H3' . 30546 1 23 . 1 1 3 3 C H4' H 1 4.444 0.005 . 1 . . . . A 3 C H4' . 30546 1 24 . 1 1 3 3 C H5 H 1 5.283 0.005 . 1 . . . . A 3 C H5 . 30546 1 25 . 1 1 3 3 C H6 H 1 7.663 0.005 . 1 . . . . A 3 C H6 . 30546 1 26 . 1 1 3 3 C H41 H 1 8.369 0.005 . 1 . . . . A 3 C H41 . 30546 1 27 . 1 1 3 3 C H42 H 1 6.771 0.005 . 1 . . . . A 3 C H42 . 30546 1 28 . 1 1 3 3 C C6 C 13 136.283 0.2 . 1 . . . . A 3 C C6 . 30546 1 29 . 1 1 4 4 A H1' H 1 5.976 0.005 . 1 . . . . A 4 A H1' . 30546 1 30 . 1 1 4 4 A H2 H 1 7.165 0.005 . 1 . . . . A 4 A H2 . 30546 1 31 . 1 1 4 4 A H2' H 1 4.731 0.005 . 1 . . . . A 4 A H2' . 30546 1 32 . 1 1 4 4 A H3' H 1 4.624 0.005 . 1 . . . . A 4 A H3' . 30546 1 33 . 1 1 4 4 A H8 H 1 7.952 0.005 . 1 . . . . A 4 A H8 . 30546 1 34 . 1 1 4 4 A C8 C 13 139.283 0.2 . 1 . . . . A 4 A C8 . 30546 1 35 . 1 1 4 4 A P P 31 -3.579 0.02 . 1 . . . . A 4 A P . 30546 1 36 . 1 1 5 5 G H1' H 1 5.390 0.005 . 1 . . . . A 5 G H1' . 30546 1 37 . 1 1 5 5 G H2' H 1 4.369 0.005 . 1 . . . . A 5 G H2' . 30546 1 38 . 1 1 5 5 G H3' H 1 4.193 0.005 . 1 . . . . A 5 G H3' . 30546 1 39 . 1 1 5 5 G H4' H 1 4.431 0.005 . 1 . . . . A 5 G H4' . 30546 1 40 . 1 1 5 5 G H8 H 1 6.992 0.005 . 1 . . . . A 5 G H8 . 30546 1 41 . 1 1 5 5 G C8 C 13 136.283 0.2 . 1 . . . . A 5 G C8 . 30546 1 42 . 1 1 5 5 G P P 31 -4.272 0.02 . 1 . . . . A 5 G P . 30546 1 43 . 1 1 6 6 C H1' H 1 5.607 0.005 . 1 . . . . A 6 C H1' . 30546 1 44 . 1 1 6 6 C H2' H 1 4.128 0.005 . 1 . . . . A 6 C H2' . 30546 1 45 . 1 1 6 6 C H5 H 1 5.093 0.005 . 1 . . . . A 6 C H5 . 30546 1 46 . 1 1 6 6 C H6 H 1 7.402 0.005 . 1 . . . . A 6 C H6 . 30546 1 47 . 1 1 6 6 C H41 H 1 7.362 0.005 . 1 . . . . A 6 C H41 . 30546 1 48 . 1 1 6 6 C H42 H 1 6.537 0.005 . 1 . . . . A 6 C H42 . 30546 1 49 . 1 1 6 6 C C6 C 13 141.345 0.2 . 1 . . . . A 6 C C6 . 30546 1 50 . 1 1 7 7 U H1' H 1 5.632 0.005 . 1 . . . . A 7 U H1' . 30546 1 51 . 1 1 7 7 U H2' H 1 4.349 0.005 . 1 . . . . A 7 U H2' . 30546 1 52 . 1 1 7 7 U H5 H 1 5.357 0.005 . 1 . . . . A 7 U H5 . 30546 1 53 . 1 1 7 7 U H6 H 1 7.673 0.005 . 1 . . . . A 7 U H6 . 30546 1 54 . 1 1 7 7 U C6 C 13 141.895 0.2 . 1 . . . . A 7 U C6 . 30546 1 55 . 1 1 8 8 U H1' H 1 5.863 0.005 . 1 . . . . A 8 U H1' . 30546 1 56 . 1 1 8 8 U H2' H 1 4.385 0.005 . 1 . . . . A 8 U H2' . 30546 1 57 . 1 1 8 8 U H3' H 1 4.446 0.005 . 1 . . . . A 8 U H3' . 30546 1 58 . 1 1 8 8 U H4' H 1 4.443 0.005 . 1 . . . . A 8 U H4' . 30546 1 59 . 1 1 8 8 U H5 H 1 5.858 0.005 . 1 . . . . A 8 U H5 . 30546 1 60 . 1 1 8 8 U H6 H 1 7.885 0.005 . 1 . . . . A 8 U H6 . 30546 1 61 . 1 1 8 8 U C6 C 13 142.405 0.2 . 1 . . . . A 8 U C6 . 30546 1 62 . 1 1 9 9 A H1' H 1 5.997 0.005 . 1 . . . . A 9 A H1' . 30546 1 63 . 1 1 9 9 A H2 H 1 7.525 0.005 . 1 . . . . A 9 A H2 . 30546 1 64 . 1 1 9 9 A H2' H 1 4.700 0.005 . 1 . . . . A 9 A H2' . 30546 1 65 . 1 1 9 9 A H3' H 1 4.668 0.005 . 1 . . . . A 9 A H3' . 30546 1 66 . 1 1 9 9 A H4' H 1 4.578 0.005 . 1 . . . . A 9 A H4' . 30546 1 67 . 1 1 9 9 A H8 H 1 8.384 0.005 . 1 . . . . A 9 A H8 . 30546 1 68 . 1 1 9 9 A C8 C 13 136.165 0.2 . 1 . . . . A 9 A C8 . 30546 1 69 . 1 1 9 9 A P P 31 -3.778 0.02 . 1 . . . . A 9 A P . 30546 1 70 . 1 1 10 10 C H1' H 1 5.490 0.005 . 1 . . . . A 10 C H1' . 30546 1 71 . 1 1 10 10 C H2' H 1 4.433 0.005 . 1 . . . . A 10 C H2' . 30546 1 72 . 1 1 10 10 C H3' H 1 4.450 0.005 . 1 . . . . A 10 C H3' . 30546 1 73 . 1 1 10 10 C H5 H 1 5.200 0.005 . 1 . . . . A 10 C H5 . 30546 1 74 . 1 1 10 10 C H6 H 1 7.558 0.005 . 1 . . . . A 10 C H6 . 30546 1 75 . 1 1 10 10 C H41 H 1 8.273 0.005 . 1 . . . . A 10 C H41 . 30546 1 76 . 1 1 10 10 C H42 H 1 6.644 0.005 . 1 . . . . A 10 C H42 . 30546 1 77 . 1 1 10 10 C C6 C 13 140.842 0.2 . 1 . . . . A 10 C C6 . 30546 1 78 . 1 1 11 11 G H1 H 1 13.060 0.005 . 1 . . . . A 11 G H1 . 30546 1 79 . 1 1 11 11 G H1' H 1 5.735 0.005 . 1 . . . . A 11 G H1' . 30546 1 80 . 1 1 11 11 G H2' H 1 4.413 0.005 . 1 . . . . A 11 G H2' . 30546 1 81 . 1 1 11 11 G H3' H 1 4.573 0.005 . 1 . . . . A 11 G H3' . 30546 1 82 . 1 1 11 11 G H4' H 1 4.438 0.005 . 1 . . . . A 11 G H4' . 30546 1 83 . 1 1 11 11 G H8 H 1 7.552 0.005 . 1 . . . . A 11 G H8 . 30546 1 84 . 1 1 11 11 G C8 C 13 136.153 0.2 . 1 . . . . A 11 G C8 . 30546 1 85 . 1 1 12 12 C H1' H 1 5.719 0.005 . 1 . . . . A 12 C H1' . 30546 1 86 . 1 1 12 12 C H2' H 1 3.984 0.005 . 1 . . . . A 12 C H2' . 30546 1 87 . 1 1 12 12 C H3' H 1 4.125 0.005 . 1 . . . . A 12 C H3' . 30546 1 88 . 1 1 12 12 C H4' H 1 4.171 0.005 . 1 . . . . A 12 C H4' . 30546 1 89 . 1 1 12 12 C H5 H 1 5.237 0.005 . 1 . . . . A 12 C H5 . 30546 1 90 . 1 1 12 12 C H6 H 1 7.490 0.005 . 1 . . . . A 12 C H6 . 30546 1 91 . 1 1 12 12 C H41 H 1 8.243 0.005 . 1 . . . . A 12 C H41 . 30546 1 92 . 1 1 12 12 C H42 H 1 6.842 0.005 . 1 . . . . A 12 C H42 . 30546 1 93 . 1 1 12 12 C C6 C 13 141.292 0.2 . 1 . . . . A 12 C C6 . 30546 1 94 . 2 2 1 1 G H1 H 1 12.830 0.005 . 1 . . . . B 13 G H1 . 30546 1 95 . 2 2 1 1 G H1' H 1 5.689 0.005 . 1 . . . . B 13 G H1' . 30546 1 96 . 2 2 1 1 G H2' H 1 4.743 0.005 . 1 . . . . B 13 G H2' . 30546 1 97 . 2 2 1 1 G H3' H 1 4.544 0.005 . 1 . . . . B 13 G H3' . 30546 1 98 . 2 2 1 1 G H4' H 1 4.325 0.005 . 1 . . . . B 13 G H4' . 30546 1 99 . 2 2 1 1 G H5' H 1 4.011 0.005 . 2 . . . . B 13 G H5' . 30546 1 100 . 2 2 1 1 G H5'' H 1 3.883 0.005 . 2 . . . . B 13 G H5'' . 30546 1 101 . 2 2 1 1 G H8 H 1 8.008 0.005 . 1 . . . . B 13 G H8 . 30546 1 102 . 2 2 1 1 G C8 C 13 138.760 0.2 . 1 . . . . B 13 G C8 . 30546 1 103 . 2 2 2 2 C H1' H 1 5.650 0.005 . 1 . . . . B 14 C H1' . 30546 1 104 . 2 2 2 2 C H2' H 1 4.628 0.005 . 1 . . . . B 14 C H2' . 30546 1 105 . 2 2 2 2 C H3' H 1 4.579 0.005 . 1 . . . . B 14 C H3' . 30546 1 106 . 2 2 2 2 C H4' H 1 4.483 0.005 . 1 . . . . B 14 C H4' . 30546 1 107 . 2 2 2 2 C H5 H 1 5.275 0.005 . 1 . . . . B 14 C H5 . 30546 1 108 . 2 2 2 2 C H6 H 1 7.824 0.005 . 1 . . . . B 14 C H6 . 30546 1 109 . 2 2 2 2 C H41 H 1 8.511 0.005 . 1 . . . . B 14 C H41 . 30546 1 110 . 2 2 2 2 C H42 H 1 6.566 0.005 . 1 . . . . B 14 C H42 . 30546 1 111 . 2 2 2 2 C C6 C 13 141.409 0.2 . 1 . . . . B 14 C C6 . 30546 1 112 . 2 2 3 3 G H1 H 1 12.940 0.005 . 1 . . . . B 15 G H1 . 30546 1 113 . 2 2 3 3 G H1' H 1 5.776 0.005 . 1 . . . . B 15 G H1' . 30546 1 114 . 2 2 3 3 G H2' H 1 4.484 0.005 . 1 . . . . B 15 G H2' . 30546 1 115 . 2 2 3 3 G H3' H 1 4.574 0.005 . 1 . . . . B 15 G H3' . 30546 1 116 . 2 2 3 3 G H8 H 1 7.592 0.005 . 1 . . . . B 15 G H8 . 30546 1 117 . 2 2 3 3 G C8 C 13 136.420 0.2 . 1 . . . . B 15 G C8 . 30546 1 118 . 2 2 4 4 U H1' H 1 5.571 0.005 . 1 . . . . B 16 U H1' . 30546 1 119 . 2 2 4 4 U H2' H 1 4.649 0.005 . 1 . . . . B 16 U H2' . 30546 1 120 . 2 2 4 4 U H3 H 1 13.700 0.005 . 1 . . . . B 16 U H3 . 30546 1 121 . 2 2 4 4 U H5 H 1 5.170 0.005 . 1 . . . . B 16 U H5 . 30546 1 122 . 2 2 4 4 U H6 H 1 7.674 0.005 . 1 . . . . B 16 U H6 . 30546 1 123 . 2 2 4 4 U C6 C 13 143.711 0.2 . 1 . . . . B 16 U C6 . 30546 1 124 . 2 2 5 5 G H1' H 1 5.686 0.005 . 1 . . . . B 17 G H1' . 30546 1 125 . 2 2 5 5 G H2' H 1 4.521 0.005 . 1 . . . . B 17 G H2' . 30546 1 126 . 2 2 5 5 G H8 H 1 7.619 0.005 . 1 . . . . B 17 G H8 . 30546 1 127 . 2 2 5 5 G C8 C 13 136.721 0.2 . 1 . . . . B 17 G C8 . 30546 1 128 . 2 2 6 6 C H1' H 1 5.477 0.005 . 1 . . . . B 18 C H1' . 30546 1 129 . 2 2 6 6 C H2' H 1 4.213 0.005 . 1 . . . . B 18 C H2' . 30546 1 130 . 2 2 6 6 C H3' H 1 4.325 0.005 . 1 . . . . B 18 C H3' . 30546 1 131 . 2 2 6 6 C H5 H 1 5.136 0.005 . 1 . . . . B 18 C H5 . 30546 1 132 . 2 2 6 6 C H6 H 1 7.394 0.005 . 1 . . . . B 18 C H6 . 30546 1 133 . 2 2 6 6 C H41 H 1 7.362 0.005 . 1 . . . . B 18 C H41 . 30546 1 134 . 2 2 6 6 C H42 H 1 6.520 0.005 . 1 . . . . B 18 C H42 . 30546 1 135 . 2 2 6 6 C C6 C 13 141.003 0.2 . 1 . . . . B 18 C C6 . 30546 1 136 . 2 2 6 6 C P P 31 -4.127 0.02 . 1 . . . . B 18 C P . 30546 1 137 . 2 2 7 7 U H1' H 1 5.619 0.005 . 1 . . . . B 19 U H1' . 30546 1 138 . 2 2 7 7 U H2' H 1 4.444 0.005 . 1 . . . . B 19 U H2' . 30546 1 139 . 2 2 7 7 U H3' H 1 4.351 0.005 . 1 . . . . B 19 U H3' . 30546 1 140 . 2 2 7 7 U H4' H 1 4.441 0.005 . 1 . . . . B 19 U H4' . 30546 1 141 . 2 2 7 7 U H5 H 1 5.355 0.005 . 1 . . . . B 19 U H5 . 30546 1 142 . 2 2 7 7 U H6 H 1 7.621 0.005 . 1 . . . . B 19 U H6 . 30546 1 143 . 2 2 7 7 U C6 C 13 141.872 0.2 . 1 . . . . B 19 U C6 . 30546 1 144 . 2 2 7 7 U P P 31 -3.850 0.02 . 1 . . . . B 19 U P . 30546 1 145 . 2 2 8 8 U H1' H 1 5.997 0.005 . 1 . . . . B 20 U H1' . 30546 1 146 . 2 2 8 8 U H2' H 1 4.296 0.005 . 1 . . . . B 20 U H2' . 30546 1 147 . 2 2 8 8 U H3' H 1 4.575 0.005 . 1 . . . . B 20 U H3' . 30546 1 148 . 2 2 8 8 U H4' H 1 4.415 0.005 . 1 . . . . B 20 U H4' . 30546 1 149 . 2 2 8 8 U H5 H 1 5.832 0.005 . 1 . . . . B 20 U H5 . 30546 1 150 . 2 2 8 8 U H6 H 1 7.936 0.005 . 1 . . . . B 20 U H6 . 30546 1 151 . 2 2 8 8 U C6 C 13 142.231 0.2 . 1 . . . . B 20 U C6 . 30546 1 152 . 2 2 9 9 U H1' H 1 5.799 0.005 . 1 . . . . B 21 U H1' . 30546 1 153 . 2 2 9 9 U H2' H 1 4.676 0.005 . 1 . . . . B 21 U H2' . 30546 1 154 . 2 2 9 9 U H3 H 1 13.700 0.005 . 1 . . . . B 21 U H3 . 30546 1 155 . 2 2 9 9 U H3' H 1 4.640 0.005 . 1 . . . . B 21 U H3' . 30546 1 156 . 2 2 9 9 U H4' H 1 4.514 0.005 . 1 . . . . B 21 U H4' . 30546 1 157 . 2 2 9 9 U H5 H 1 5.803 0.005 . 1 . . . . B 21 U H5 . 30546 1 158 . 2 2 9 9 U H6 H 1 7.864 0.005 . 1 . . . . B 21 U H6 . 30546 1 159 . 2 2 9 9 U C6 C 13 143.331 0.2 . 1 . . . . B 21 U C6 . 30546 1 160 . 2 2 9 9 U P P 31 -3.393 0.02 . 1 . . . . B 21 U P . 30546 1 161 . 2 2 10 10 G H1 H 1 12.390 0.005 . 1 . . . . B 22 G H1 . 30546 1 162 . 2 2 10 10 G H1' H 1 5.827 0.005 . 1 . . . . B 22 G H1' . 30546 1 163 . 2 2 10 10 G H2' H 1 4.537 0.005 . 1 . . . . B 22 G H2' . 30546 1 164 . 2 2 10 10 G H3' H 1 4.442 0.005 . 1 . . . . B 22 G H3' . 30546 1 165 . 2 2 10 10 G H8 H 1 7.898 0.005 . 1 . . . . B 22 G H8 . 30546 1 166 . 2 2 10 10 G C8 C 13 137.463 0.2 . 1 . . . . B 22 G C8 . 30546 1 167 . 2 2 11 11 C H1' H 1 5.491 0.005 . 1 . . . . B 23 C H1' . 30546 1 168 . 2 2 11 11 C H2' H 1 4.311 0.005 . 1 . . . . B 23 C H2' . 30546 1 169 . 2 2 11 11 C H5 H 1 5.187 0.005 . 1 . . . . B 23 C H5 . 30546 1 170 . 2 2 11 11 C H6 H 1 7.602 0.005 . 1 . . . . B 23 C H6 . 30546 1 171 . 2 2 11 11 C H41 H 1 8.316 0.005 . 1 . . . . B 23 C H41 . 30546 1 172 . 2 2 11 11 C H42 H 1 6.643 0.005 . 1 . . . . B 23 C H42 . 30546 1 173 . 2 2 11 11 C C6 C 13 140.645 0.2 . 1 . . . . B 23 C C6 . 30546 1 174 . 2 2 12 12 G H1' H 1 5.829 0.005 . 1 . . . . B 24 G H1' . 30546 1 175 . 2 2 12 12 G H2' H 1 4.087 0.005 . 1 . . . . B 24 G H2' . 30546 1 176 . 2 2 12 12 G H3' H 1 4.281 0.005 . 1 . . . . B 24 G H3' . 30546 1 177 . 2 2 12 12 G H4' H 1 4.218 0.005 . 1 . . . . B 24 G H4' . 30546 1 178 . 2 2 12 12 G H8 H 1 7.577 0.005 . 1 . . . . B 24 G H8 . 30546 1 179 . 2 2 12 12 G C8 C 13 137.288 0.2 . 1 . . . . B 24 G C8 . 30546 1 stop_ save_