data_25780 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25780 _Entry.Title ; Structure of CssA4 (bottom stem) of CssA thermometer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-08-28 _Entry.Accession_date 2015-08-28 _Entry.Last_release_date 2016-07-26 _Entry.Original_release_date 2016-07-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Ravi Barnwal . P. . . 25780 2 Kate Godin . S. . . 25780 3 Gabriele Varani . . . . 25780 4 Edmund Loh . . . . 25780 5 Jordan Yip . . . . 25780 6 Christoph Tang . M. . . 25780 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 SSGCID 'Seattle Structural Genomics Center for Infectious Disease' . 25780 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NMR . 25780 'Neisseria meningitidis' . 25780 'RNA regulation,' . 25780 'RNA thermometer' . 25780 pathogen . 25780 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25780 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 76 25780 '15N chemical shifts' 17 25780 '1H chemical shifts' 215 25780 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 . . 2017-03-21 2015-08-28 update BMRB 'update entry citation' 25780 1 . . 2016-07-26 2015-08-28 original author 'original release' 25780 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25781 'CssA3 (top stem) of CssA thermometer' 25780 BMRB 25784 'CssA Thermometer from Neisseria meningitidis' 25780 BMRB 25785 'CssA5 (middle region) of CssA thermometer' 25780 PDB 2N6S 'BMRB Entry Tracking System' 25780 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25780 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27369378 _Citation.Full_citation . _Citation.Title ; Structure and mechanism of a molecular rheostat, an RNA thermometer that modulates immune evasion by Neisseria meningitidis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 9426 _Citation.Page_last 9437 _Citation.Year 2016 _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 Ravi Barnwal . P. . . 25780 1 2 Edmund Loh . . . . 25780 1 3 Kate Godin . S. . . 25780 1 4 Jordan Yip . . . . 25780 1 5 Hayley Lavender . . . . 25780 1 6 Christoph Tang . M. . . 25780 1 7 Gabriele Varani . . . . 25780 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25780 _Assembly.ID 1 _Assembly.Name 'CssA4 (bottom stem) of CssA thermometer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'RNA (36-MER)' 1 $RNA_(36-MER) A . yes native no no . . . 25780 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_(36-MER) _Entity.Sf_category entity _Entity.Sf_framecode RNA_(36-MER) _Entity.Entry_ID 25780 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_(36-MER) _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 ; GGAAUUUAUGAGUACCUUCG GAUACUUAUAGAUUCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11474.870 _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 G . 25780 1 2 2 G . 25780 1 3 3 A . 25780 1 4 4 A . 25780 1 5 5 U . 25780 1 6 6 U . 25780 1 7 7 U . 25780 1 8 8 A . 25780 1 9 9 U . 25780 1 10 10 G . 25780 1 11 11 A . 25780 1 12 12 G . 25780 1 13 13 U . 25780 1 14 14 A . 25780 1 15 15 C . 25780 1 16 16 C . 25780 1 17 17 U . 25780 1 18 18 U . 25780 1 19 19 C . 25780 1 20 20 G . 25780 1 21 21 G . 25780 1 22 22 A . 25780 1 23 23 U . 25780 1 24 24 A . 25780 1 25 25 C . 25780 1 26 26 U . 25780 1 27 27 U . 25780 1 28 28 A . 25780 1 29 29 U . 25780 1 30 30 A . 25780 1 31 31 G . 25780 1 32 32 A . 25780 1 33 33 U . 25780 1 34 34 U . 25780 1 35 35 C . 25780 1 36 36 C . 25780 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 25780 1 . G 2 2 25780 1 . A 3 3 25780 1 . A 4 4 25780 1 . U 5 5 25780 1 . U 6 6 25780 1 . U 7 7 25780 1 . A 8 8 25780 1 . U 9 9 25780 1 . G 10 10 25780 1 . A 11 11 25780 1 . G 12 12 25780 1 . U 13 13 25780 1 . A 14 14 25780 1 . C 15 15 25780 1 . C 16 16 25780 1 . U 17 17 25780 1 . U 18 18 25780 1 . C 19 19 25780 1 . G 20 20 25780 1 . G 21 21 25780 1 . A 22 22 25780 1 . U 23 23 25780 1 . A 24 24 25780 1 . C 25 25 25780 1 . U 26 26 25780 1 . U 27 27 25780 1 . A 28 28 25780 1 . U 29 29 25780 1 . A 30 30 25780 1 . G 31 31 25780 1 . A 32 32 25780 1 . U 33 33 25780 1 . U 34 34 25780 1 . C 35 35 25780 1 . C 36 36 25780 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 25780 _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 $RNA_(36-MER) . 487 organism . 'Neisseria meningitidis' b-proteobacteria . . Bacteria . Neisseria meningitidis . . . . . . . . . . . . . 25780 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 25780 _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 $RNA_(36-MER) . 'in vitro transcription' . . . . . . . . . 'DNA template' . . . . . . 25780 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25780 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'CssA4 (36mer)' 'natural abundance' . . 1 $RNA_(36-MER) . . . 0.4 1.1 mM . . . . 25780 1 2 'CssA4 (36mer)' '13C/15N-uniformly labeled' . . 1 $RNA_(36-MER) . . . 0.4 1.1 mM . . . . 25780 1 3 'CssA4 (36mer)' '13C/15N-AU labeled' . . 1 $RNA_(36-MER) . . . 0.4 1.1 mM . . . . 25780 1 4 'CssA4 (36mer)' 'partially deuterated' . . 1 $RNA_(36-MER) . . . 0.4 1.1 mM . . . . 25780 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25780 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25780 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 25780 _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 pH 6.0 . pH 25780 1 pressure 1 . atm 25780 1 temperature 280 . K 25780 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 25780 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . pH 25780 2 pressure 1 . atm 25780 2 temperature 298 . K 25780 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25780 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25780 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25780 1 processing 25780 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25780 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25780 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25780 2 processing 25780 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25780 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25780 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25780 3 'data analysis' 25780 3 'peak picking' 25780 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25780 _Software.ID 4 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25780 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 25780 4 refinement 25780 4 'structure solution' 25780 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25780 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25780 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25780 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model INOVA _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 25780 _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 spectrometer_1 Bruker Avance . 800 . . . 25780 1 2 spectrometer_2 Bruker Avance . 600 . . . 25780 1 3 spectrometer_3 Agilent INOVA . 900 . . . 25780 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 25780 _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 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25780 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25780 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25780 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25780 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25780 1 6 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25780 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25780 1 8 ARTSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25780 1 9 ARTSY no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25780 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25780 _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 0.00 na indirect 0.251449530 . . . . . 25780 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25780 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25780 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . 25780 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25780 _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 $chemical_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 '2D 1H-1H NOESY' . . . 25780 1 2 '2D 1H-1H TOCSY' . . . 25780 1 4 '2D 1H-13C HSQC' . . . 25780 1 5 '2D 1H-15N HSQC' . . . 25780 1 6 '3D 1H-13C NOESY' . . . 25780 1 7 '3D HCCH-TOCSY' . . . 25780 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 25780 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.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 C8 C 13 136.435 0.12 . . . . . A 1 G C8 . 25780 1 2 . 1 1 1 1 G H1' H 1 5.693 0.05 . . . . . A 1 G H1' . 25780 1 3 . 1 1 1 1 G H2' H 1 4.803 0.05 . . . . . A 1 G H2' . 25780 1 4 . 1 1 1 1 G H8 H 1 8.041 0.05 . . . . . A 1 G H8 . 25780 1 5 . 1 1 2 2 G H1 H 1 12.252 0.05 . . . . . A 2 G H1 . 25780 1 6 . 1 1 2 2 G H1' H 1 5.787 0.05 . . . . . A 2 G H1' . 25780 1 7 . 1 1 2 2 G H2' H 1 4.581 0.05 . . . . . A 2 G H2' . 25780 1 8 . 1 1 2 2 G H3' H 1 4.475 0.05 . . . . . A 2 G H3' . 25780 1 9 . 1 1 2 2 G H8 H 1 7.448 0.05 . . . . . A 2 G H8 . 25780 1 10 . 1 1 2 2 G C1' C 13 90.191 0.12 . . . . . A 2 G C1' . 25780 1 11 . 1 1 2 2 G C8 C 13 134.391 0.12 . . . . . A 2 G C8 . 25780 1 12 . 1 1 2 2 G N1 N 15 146.706 0.12 . . . . . A 2 G N1 . 25780 1 13 . 1 1 3 3 A H1' H 1 5.840 0.05 . . . . . A 3 A H1' . 25780 1 14 . 1 1 3 3 A H2 H 1 7.104 0.05 . . . . . A 3 A H2 . 25780 1 15 . 1 1 3 3 A H2' H 1 4.569 0.05 . . . . . A 3 A H2' . 25780 1 16 . 1 1 3 3 A H8 H 1 7.662 0.05 . . . . . A 3 A H8 . 25780 1 17 . 1 1 3 3 A C1' C 13 90.792 0.12 . . . . . A 3 A C1' . 25780 1 18 . 1 1 3 3 A C2 C 13 150.258 0.12 . . . . . A 3 A C2 . 25780 1 19 . 1 1 3 3 A C8 C 13 136.754 0.12 . . . . . A 3 A C8 . 25780 1 20 . 1 1 4 4 A H1' H 1 5.751 0.05 . . . . . A 4 A H1' . 25780 1 21 . 1 1 4 4 A H2 H 1 7.666 0.05 . . . . . A 4 A H2 . 25780 1 22 . 1 1 4 4 A H2' H 1 4.421 0.05 . . . . . A 4 A H2' . 25780 1 23 . 1 1 4 4 A H8 H 1 7.578 0.05 . . . . . A 4 A H8 . 25780 1 24 . 1 1 4 4 A C2 C 13 150.880 0.12 . . . . . A 4 A C2 . 25780 1 25 . 1 1 4 4 A C8 C 13 136.509 0.12 . . . . . A 4 A C8 . 25780 1 26 . 1 1 5 5 U H1' H 1 5.297 0.05 . . . . . A 5 U H1' . 25780 1 27 . 1 1 5 5 U H2' H 1 4.435 0.05 . . . . . A 5 U H2' . 25780 1 28 . 1 1 5 5 U H3 H 1 13.982 0.05 . . . . . A 5 U H3 . 25780 1 29 . 1 1 5 5 U H5 H 1 4.871 0.05 . . . . . A 5 U H5 . 25780 1 30 . 1 1 5 5 U H6 H 1 7.257 0.05 . . . . . A 5 U H6 . 25780 1 31 . 1 1 5 5 U C1' C 13 90.926 0.12 . . . . . A 5 U C1' . 25780 1 32 . 1 1 5 5 U C5 C 13 100.600 0.12 . . . . . A 5 U C5 . 25780 1 33 . 1 1 5 5 U C6 C 13 138.160 0.12 . . . . . A 5 U C6 . 25780 1 34 . 1 1 5 5 U N3 N 15 161.556 0.12 . . . . . A 5 U N3 . 25780 1 35 . 1 1 6 6 U H1' H 1 5.366 0.05 . . . . . A 6 U H1' . 25780 1 36 . 1 1 6 6 U H2' H 1 4.042 0.05 . . . . . A 6 U H2' . 25780 1 37 . 1 1 6 6 U H3 H 1 11.598 0.05 . . . . . A 6 U H3 . 25780 1 38 . 1 1 6 6 U H3' H 1 4.104 0.05 . . . . . A 6 U H3' . 25780 1 39 . 1 1 6 6 U H5 H 1 5.561 0.05 . . . . . A 6 U H5 . 25780 1 40 . 1 1 6 6 U H6 H 1 7.742 0.05 . . . . . A 6 U H6 . 25780 1 41 . 1 1 6 6 U C5 C 13 102.398 0.12 . . . . . A 6 U C5 . 25780 1 42 . 1 1 6 6 U N3 N 15 157.940 0.12 . . . . . A 6 U N3 . 25780 1 43 . 1 1 7 7 U H1' H 1 5.354 0.05 . . . . . A 7 U H1' . 25780 1 44 . 1 1 7 7 U H2' H 1 4.409 0.05 . . . . . A 7 U H2' . 25780 1 45 . 1 1 7 7 U H3 H 1 13.207 0.05 . . . . . A 7 U H3 . 25780 1 46 . 1 1 7 7 U H3' H 1 4.471 0.05 . . . . . A 7 U H3' . 25780 1 47 . 1 1 7 7 U H5 H 1 5.523 0.05 . . . . . A 7 U H5 . 25780 1 48 . 1 1 7 7 U H6 H 1 7.906 0.05 . . . . . A 7 U H6 . 25780 1 49 . 1 1 7 7 U C5 C 13 100.918 0.12 . . . . . A 7 U C5 . 25780 1 50 . 1 1 7 7 U C6 C 13 140.199 0.12 . . . . . A 7 U C6 . 25780 1 51 . 1 1 7 7 U N3 N 15 161.513 0.12 . . . . . A 7 U N3 . 25780 1 52 . 1 1 8 8 A H1' H 1 5.862 0.05 . . . . . A 8 A H1' . 25780 1 53 . 1 1 8 8 A H2 H 1 6.950 0.05 . . . . . A 8 A H2 . 25780 1 54 . 1 1 8 8 A H2' H 1 4.272 0.05 . . . . . A 8 A H2' . 25780 1 55 . 1 1 8 8 A H8 H 1 8.065 0.05 . . . . . A 8 A H8 . 25780 1 56 . 1 1 8 8 A C1' C 13 90.279 0.12 . . . . . A 8 A C1' . 25780 1 57 . 1 1 8 8 A C2 C 13 150.498 0.12 . . . . . A 8 A C2 . 25780 1 58 . 1 1 8 8 A C8 C 13 137.271 0.12 . . . . . A 8 A C8 . 25780 1 59 . 1 1 9 9 U H1' H 1 5.391 0.05 . . . . . A 9 U H1' . 25780 1 60 . 1 1 9 9 U H2' H 1 4.339 0.05 . . . . . A 9 U H2' . 25780 1 61 . 1 1 9 9 U H3 H 1 13.395 0.05 . . . . . A 9 U H3 . 25780 1 62 . 1 1 9 9 U H3' H 1 4.353 0.05 . . . . . A 9 U H3' . 25780 1 63 . 1 1 9 9 U H5 H 1 4.965 0.05 . . . . . A 9 U H5 . 25780 1 64 . 1 1 9 9 U H6 H 1 7.437 0.05 . . . . . A 9 U H6 . 25780 1 65 . 1 1 9 9 U C1' C 13 89.620 0.12 . . . . . A 9 U C1' . 25780 1 66 . 1 1 9 9 U C5 C 13 100.415 0.12 . . . . . A 9 U C5 . 25780 1 67 . 1 1 9 9 U C6 C 13 138.398 0.12 . . . . . A 9 U C6 . 25780 1 68 . 1 1 9 9 U N3 N 15 161.800 0.12 . . . . . A 9 U N3 . 25780 1 69 . 1 1 10 10 G H1 H 1 9.780 0.05 . . . . . A 10 G H1 . 25780 1 70 . 1 1 10 10 G H1' H 1 5.547 0.05 . . . . . A 10 G H1' . 25780 1 71 . 1 1 10 10 G H2' H 1 4.621 0.05 . . . . . A 10 G H2' . 25780 1 72 . 1 1 10 10 G H3' H 1 4.200 0.05 . . . . . A 10 G H3' . 25780 1 73 . 1 1 10 10 G H8 H 1 7.456 0.05 . . . . . A 10 G H8 . 25780 1 74 . 1 1 10 10 G H21 H 1 5.862 0.05 . . . . . A 10 G H21 . 25780 1 75 . 1 1 10 10 G C8 C 13 134.540 0.12 . . . . . A 10 G C8 . 25780 1 76 . 1 1 10 10 G N1 N 15 141.559 0.12 . . . . . A 10 G N1 . 25780 1 77 . 1 1 11 11 A H1' H 1 5.729 0.05 . . . . . A 11 A H1' . 25780 1 78 . 1 1 11 11 A H2 H 1 7.392 0.05 . . . . . A 11 A H2 . 25780 1 79 . 1 1 11 11 A H2' H 1 4.571 0.05 . . . . . A 11 A H2' . 25780 1 80 . 1 1 11 11 A H3' H 1 4.502 0.05 . . . . . A 11 A H3' . 25780 1 81 . 1 1 11 11 A H8 H 1 7.485 0.05 . . . . . A 11 A H8 . 25780 1 82 . 1 1 11 11 A C1' C 13 90.339 0.12 . . . . . A 11 A C1' . 25780 1 83 . 1 1 11 11 A C2 C 13 150.569 0.12 . . . . . A 11 A C2 . 25780 1 84 . 1 1 11 11 A C8 C 13 136.526 0.12 . . . . . A 11 A C8 . 25780 1 85 . 1 1 12 12 G H1 H 1 13.157 0.05 . . . . . A 12 G H1 . 25780 1 86 . 1 1 12 12 G H1' H 1 5.468 0.05 . . . . . A 12 G H1' . 25780 1 87 . 1 1 12 12 G H2' H 1 4.337 0.05 . . . . . A 12 G H2' . 25780 1 88 . 1 1 12 12 G H3' H 1 4.231 0.05 . . . . . A 12 G H3' . 25780 1 89 . 1 1 12 12 G H8 H 1 6.953 0.05 . . . . . A 12 G H8 . 25780 1 90 . 1 1 12 12 G H21 H 1 8.320 0.05 . . . . . A 12 G H21 . 25780 1 91 . 1 1 12 12 G C1' C 13 90.479 0.12 . . . . . A 12 G C1' . 25780 1 92 . 1 1 12 12 G C8 C 13 133.291 0.12 . . . . . A 12 G C8 . 25780 1 93 . 1 1 12 12 G N1 N 15 147.823 0.12 . . . . . A 12 G N1 . 25780 1 94 . 1 1 13 13 U H1' H 1 5.421 0.05 . . . . . A 13 U H1' . 25780 1 95 . 1 1 13 13 U H2' H 1 4.569 0.05 . . . . . A 13 U H2' . 25780 1 96 . 1 1 13 13 U H3 H 1 13.296 0.05 . . . . . A 13 U H3 . 25780 1 97 . 1 1 13 13 U H3' H 1 4.333 0.05 . . . . . A 13 U H3' . 25780 1 98 . 1 1 13 13 U H5 H 1 4.950 0.05 . . . . . A 13 U H5 . 25780 1 99 . 1 1 13 13 U H6 H 1 7.588 0.05 . . . . . A 13 U H6 . 25780 1 100 . 1 1 13 13 U C5 C 13 100.173 0.12 . . . . . A 13 U C5 . 25780 1 101 . 1 1 13 13 U N3 N 15 161.569 0.12 . . . . . A 13 U N3 . 25780 1 102 . 1 1 14 14 A H1' H 1 5.845 0.05 . . . . . A 14 A H1' . 25780 1 103 . 1 1 14 14 A H2 H 1 7.047 0.05 . . . . . A 14 A H2 . 25780 1 104 . 1 1 14 14 A H2' H 1 4.538 0.05 . . . . . A 14 A H2' . 25780 1 105 . 1 1 14 14 A H3' H 1 4.427 0.05 . . . . . A 14 A H3' . 25780 1 106 . 1 1 14 14 A H8 H 1 7.952 0.05 . . . . . A 14 A H8 . 25780 1 107 . 1 1 14 14 A H61 H 1 6.403 0.05 . . . . . A 14 A H61 . 25780 1 108 . 1 1 14 14 A H62 H 1 7.626 0.05 . . . . . A 14 A H62 . 25780 1 109 . 1 1 14 14 A C2 C 13 150.498 0.12 . . . . . A 14 A C2 . 25780 1 110 . 1 1 14 14 A C8 C 13 136.991 0.12 . . . . . A 14 A C8 . 25780 1 111 . 1 1 15 15 C H1' H 1 5.189 0.05 . . . . . A 15 C H1' . 25780 1 112 . 1 1 15 15 C H2' H 1 3.903 0.05 . . . . . A 15 C H2' . 25780 1 113 . 1 1 15 15 C H3' H 1 4.370 0.05 . . . . . A 15 C H3' . 25780 1 114 . 1 1 15 15 C H5 H 1 5.392 0.05 . . . . . A 15 C H5 . 25780 1 115 . 1 1 15 15 C H6 H 1 7.692 0.05 . . . . . A 15 C H6 . 25780 1 116 . 1 1 15 15 C H41 H 1 7.131 0.05 . . . . . A 15 C H41 . 25780 1 117 . 1 1 15 15 C H42 H 1 6.650 0.05 . . . . . A 15 C H42 . 25780 1 118 . 1 1 15 15 C C1' C 13 90.498 0.12 . . . . . A 15 C C1' . 25780 1 119 . 1 1 15 15 C C5 C 13 95.623 0.12 . . . . . A 15 C C5 . 25780 1 120 . 1 1 15 15 C C6 C 13 138.568 0.12 . . . . . A 15 C C6 . 25780 1 121 . 1 1 16 16 C H1' H 1 5.492 0.05 . . . . . A 16 C H1' . 25780 1 122 . 1 1 16 16 C H2' H 1 4.214 0.05 . . . . . A 16 C H2' . 25780 1 123 . 1 1 16 16 C H3' H 1 4.097 0.05 . . . . . A 16 C H3' . 25780 1 124 . 1 1 16 16 C H5 H 1 5.400 0.05 . . . . . A 16 C H5 . 25780 1 125 . 1 1 16 16 C H6 H 1 7.569 0.05 . . . . . A 16 C H6 . 25780 1 126 . 1 1 16 16 C H41 H 1 8.511 0.05 . . . . . A 16 C H41 . 25780 1 127 . 1 1 16 16 C H42 H 1 6.916 0.05 . . . . . A 16 C H42 . 25780 1 128 . 1 1 16 16 C C1' C 13 90.947 0.12 . . . . . A 16 C C1' . 25780 1 129 . 1 1 16 16 C C5 C 13 95.046 0.12 . . . . . A 16 C C5 . 25780 1 130 . 1 1 17 17 U H1' H 1 5.370 0.05 . . . . . A 17 U H1' . 25780 1 131 . 1 1 17 17 U HO2' H 1 6.450 0.05 . . . . . A 17 U HO2' . 25780 1 132 . 1 1 17 17 U H2' H 1 3.597 0.05 . . . . . A 17 U H2' . 25780 1 133 . 1 1 17 17 U H3' H 1 4.382 0.05 . . . . . A 17 U H3' . 25780 1 134 . 1 1 17 17 U H4' H 1 4.202 0.05 . . . . . A 17 U H4' . 25780 1 135 . 1 1 17 17 U H5 H 1 5.538 0.05 . . . . . A 17 U H5 . 25780 1 136 . 1 1 17 17 U H6 H 1 7.637 0.05 . . . . . A 17 U H6 . 25780 1 137 . 1 1 17 17 U C5 C 13 102.491 0.12 . . . . . A 17 U C5 . 25780 1 138 . 1 1 17 17 U C6 C 13 137.988 0.12 . . . . . A 17 U C6 . 25780 1 139 . 1 1 18 18 U H1' H 1 5.977 0.05 . . . . . A 18 U H1' . 25780 1 140 . 1 1 18 18 U H2' H 1 4.521 0.05 . . . . . A 18 U H2' . 25780 1 141 . 1 1 18 18 U H3' H 1 3.971 0.05 . . . . . A 18 U H3' . 25780 1 142 . 1 1 18 18 U H5 H 1 5.756 0.05 . . . . . A 18 U H5 . 25780 1 143 . 1 1 18 18 U H5' H 1 4.099 0.05 . . . . . A 18 U H5' . 25780 1 144 . 1 1 18 18 U H5'' H 1 4.100 0.05 . . . . . A 18 U H5'' . 25780 1 145 . 1 1 18 18 U H6 H 1 7.900 0.05 . . . . . A 18 U H6 . 25780 1 146 . 1 1 18 18 U C1' C 13 86.530 0.12 . . . . . A 18 U C1' . 25780 1 147 . 1 1 18 18 U C5 C 13 102.861 0.12 . . . . . A 18 U C5 . 25780 1 148 . 1 1 18 18 U C6 C 13 142.000 0.12 . . . . . A 18 U C6 . 25780 1 149 . 1 1 19 19 C H1' H 1 5.834 0.05 . . . . . A 19 C H1' . 25780 1 150 . 1 1 19 19 C H2' H 1 3.970 0.05 . . . . . A 19 C H2' . 25780 1 151 . 1 1 19 19 C H3' H 1 4.350 0.05 . . . . . A 19 C H3' . 25780 1 152 . 1 1 19 19 C H4' H 1 3.662 0.05 . . . . . A 19 C H4' . 25780 1 153 . 1 1 19 19 C H5 H 1 5.988 0.05 . . . . . A 19 C H5 . 25780 1 154 . 1 1 19 19 C H5' H 1 3.477 0.05 . . . . . A 19 C H5' . 25780 1 155 . 1 1 19 19 C H5'' H 1 2.579 0.05 . . . . . A 19 C H5'' . 25780 1 156 . 1 1 19 19 C H6 H 1 7.560 0.05 . . . . . A 19 C H6 . 25780 1 157 . 1 1 19 19 C H41 H 1 7.019 0.05 . . . . . A 19 C H41 . 25780 1 158 . 1 1 19 19 C H42 H 1 6.167 0.05 . . . . . A 19 C H42 . 25780 1 159 . 1 1 19 19 C C1' C 13 86.403 0.12 . . . . . A 19 C C1' . 25780 1 160 . 1 1 19 19 C C5 C 13 96.011 0.12 . . . . . A 19 C C5 . 25780 1 161 . 1 1 20 20 G H1 H 1 9.704 0.05 . . . . . A 20 G H1 . 25780 1 162 . 1 1 20 20 G H1' H 1 5.861 0.05 . . . . . A 20 G H1' . 25780 1 163 . 1 1 20 20 G H2' H 1 4.730 0.05 . . . . . A 20 G H2' . 25780 1 164 . 1 1 20 20 G H3' H 1 5.529 0.05 . . . . . A 20 G H3' . 25780 1 165 . 1 1 20 20 G H4' H 1 4.288 0.05 . . . . . A 20 G H4' . 25780 1 166 . 1 1 20 20 G H5' H 1 4.287 0.05 . . . . . A 20 G H5' . 25780 1 167 . 1 1 20 20 G H5'' H 1 4.058 0.05 . . . . . A 20 G H5'' . 25780 1 168 . 1 1 20 20 G H8 H 1 7.764 0.05 . . . . . A 20 G H8 . 25780 1 169 . 1 1 20 20 G C1' C 13 91.812 0.12 . . . . . A 20 G C1' . 25780 1 170 . 1 1 20 20 G C8 C 13 139.782 0.12 . . . . . A 20 G C8 . 25780 1 171 . 1 1 20 20 G N1 N 15 143.156 0.12 . . . . . A 20 G N1 . 25780 1 172 . 1 1 21 21 G H1 H 1 12.708 0.05 . . . . . A 21 G H1 . 25780 1 173 . 1 1 21 21 G H1' H 1 4.331 0.05 . . . . . A 21 G H1' . 25780 1 174 . 1 1 21 21 G H2' H 1 4.409 0.05 . . . . . A 21 G H2' . 25780 1 175 . 1 1 21 21 G H3' H 1 4.998 0.05 . . . . . A 21 G H3' . 25780 1 176 . 1 1 21 21 G H4' H 1 4.276 0.05 . . . . . A 21 G H4' . 25780 1 177 . 1 1 21 21 G H8 H 1 8.270 0.05 . . . . . A 21 G H8 . 25780 1 178 . 1 1 21 21 G H21 H 1 7.534 0.05 . . . . . A 21 G H21 . 25780 1 179 . 1 1 21 21 G H22 H 1 6.170 0.05 . . . . . A 21 G H22 . 25780 1 180 . 1 1 21 21 G C8 C 13 136.714 0.12 . . . . . A 21 G C8 . 25780 1 181 . 1 1 21 21 G N1 N 15 147.250 0.12 . . . . . A 21 G N1 . 25780 1 182 . 1 1 22 22 A H1' H 1 5.985 0.05 . . . . . A 22 A H1' . 25780 1 183 . 1 1 22 22 A H2 H 1 8.155 0.05 . . . . . A 22 A H2 . 25780 1 184 . 1 1 22 22 A H2' H 1 4.527 0.05 . . . . . A 22 A H2' . 25780 1 185 . 1 1 22 22 A H3' H 1 4.428 0.05 . . . . . A 22 A H3' . 25780 1 186 . 1 1 22 22 A H8 H 1 7.796 0.05 . . . . . A 22 A H8 . 25780 1 187 . 1 1 22 22 A H61 H 1 6.402 0.05 . . . . . A 22 A H61 . 25780 1 188 . 1 1 22 22 A H62 H 1 9.977 0.05 . . . . . A 22 A H62 . 25780 1 189 . 1 1 22 22 A C1' C 13 90.989 0.12 . . . . . A 22 A C1' . 25780 1 190 . 1 1 22 22 A C2 C 13 145.180 0.12 . . . . . A 22 A C2 . 25780 1 191 . 1 1 23 23 U H1' H 1 5.286 0.05 . . . . . A 23 U H1' . 25780 1 192 . 1 1 23 23 U H2' H 1 4.273 0.05 . . . . . A 23 U H2' . 25780 1 193 . 1 1 23 23 U H3 H 1 13.652 0.05 . . . . . A 23 U H3 . 25780 1 194 . 1 1 23 23 U H3' H 1 4.435 0.05 . . . . . A 23 U H3' . 25780 1 195 . 1 1 23 23 U H5 H 1 5.340 0.05 . . . . . A 23 U H5 . 25780 1 196 . 1 1 23 23 U H6 H 1 7.534 0.05 . . . . . A 23 U H6 . 25780 1 197 . 1 1 23 23 U C1' C 13 90.501 0.12 . . . . . A 23 U C1' . 25780 1 198 . 1 1 23 23 U C5 C 13 100.987 0.12 . . . . . A 23 U C5 . 25780 1 199 . 1 1 23 23 U N3 N 15 162.854 0.12 . . . . . A 23 U N3 . 25780 1 200 . 1 1 24 24 A H1' H 1 5.892 0.05 . . . . . A 24 A H1' . 25780 1 201 . 1 1 24 24 A H2 H 1 7.032 0.05 . . . . . A 24 A H2 . 25780 1 202 . 1 1 24 24 A H2' H 1 4.432 0.05 . . . . . A 24 A H2' . 25780 1 203 . 1 1 24 24 A H3' H 1 4.540 0.05 . . . . . A 24 A H3' . 25780 1 204 . 1 1 24 24 A H8 H 1 8.039 0.05 . . . . . A 24 A H8 . 25780 1 205 . 1 1 24 24 A C1' C 13 90.003 0.12 . . . . . A 24 A C1' . 25780 1 206 . 1 1 24 24 A C2 C 13 150.621 0.12 . . . . . A 24 A C2 . 25780 1 207 . 1 1 24 24 A C8 C 13 137.072 0.12 . . . . . A 24 A C8 . 25780 1 208 . 1 1 25 25 C H1' H 1 5.209 0.05 . . . . . A 25 C H1' . 25780 1 209 . 1 1 25 25 C H2' H 1 4.113 0.05 . . . . . A 25 C H2' . 25780 1 210 . 1 1 25 25 C H3' H 1 4.165 0.05 . . . . . A 25 C H3' . 25780 1 211 . 1 1 25 25 C H5 H 1 5.086 0.05 . . . . . A 25 C H5 . 25780 1 212 . 1 1 25 25 C H6 H 1 7.321 0.05 . . . . . A 25 C H6 . 25780 1 213 . 1 1 25 25 C H41 H 1 8.142 0.05 . . . . . A 25 C H41 . 25780 1 214 . 1 1 25 25 C H42 H 1 6.810 0.05 . . . . . A 25 C H42 . 25780 1 215 . 1 1 25 25 C C1' C 13 91.071 0.12 . . . . . A 25 C C1' . 25780 1 216 . 1 1 25 25 C C5 C 13 94.600 0.12 . . . . . A 25 C C5 . 25780 1 217 . 1 1 25 25 C C6 C 13 137.985 0.12 . . . . . A 25 C C6 . 25780 1 218 . 1 1 26 26 U H1' H 1 5.409 0.05 . . . . . A 26 U H1' . 25780 1 219 . 1 1 26 26 U H2' H 1 4.572 0.05 . . . . . A 26 U H2' . 25780 1 220 . 1 1 26 26 U H3 H 1 13.747 0.05 . . . . . A 26 U H3 . 25780 1 221 . 1 1 26 26 U H3' H 1 4.232 0.05 . . . . . A 26 U H3' . 25780 1 222 . 1 1 26 26 U H5 H 1 5.205 0.05 . . . . . A 26 U H5 . 25780 1 223 . 1 1 26 26 U H6 H 1 7.598 0.05 . . . . . A 26 U H6 . 25780 1 224 . 1 1 26 26 U C1' C 13 91.272 0.12 . . . . . A 26 U C1' . 25780 1 225 . 1 1 26 26 U C5 C 13 100.906 0.12 . . . . . A 26 U C5 . 25780 1 226 . 1 1 26 26 U N3 N 15 161.453 0.12 . . . . . A 26 U N3 . 25780 1 227 . 1 1 27 27 U H1' H 1 5.299 0.05 . . . . . A 27 U H1' . 25780 1 228 . 1 1 27 27 U H2' H 1 4.170 0.05 . . . . . A 27 U H2' . 25780 1 229 . 1 1 27 27 U H3 H 1 11.288 0.05 . . . . . A 27 U H3 . 25780 1 230 . 1 1 27 27 U H3' H 1 4.454 0.05 . . . . . A 27 U H3' . 25780 1 231 . 1 1 27 27 U H5 H 1 5.669 0.05 . . . . . A 27 U H5 . 25780 1 232 . 1 1 27 27 U H6 H 1 7.764 0.05 . . . . . A 27 U H6 . 25780 1 233 . 1 1 27 27 U C1' C 13 91.362 0.12 . . . . . A 27 U C1' . 25780 1 234 . 1 1 27 27 U C5 C 13 102.392 0.12 . . . . . A 27 U C5 . 25780 1 235 . 1 1 27 27 U N3 N 15 157.712 0.12 . . . . . A 27 U N3 . 25780 1 236 . 1 1 28 28 A H1' H 1 5.738 0.05 . . . . . A 28 A H1' . 25780 1 237 . 1 1 28 28 A H2 H 1 7.079 0.05 . . . . . A 28 A H2 . 25780 1 238 . 1 1 28 28 A H2' H 1 4.360 0.05 . . . . . A 28 A H2' . 25780 1 239 . 1 1 28 28 A H8 H 1 8.252 0.05 . . . . . A 28 A H8 . 25780 1 240 . 1 1 28 28 A C2 C 13 150.260 0.12 . . . . . A 28 A C2 . 25780 1 241 . 1 1 28 28 A C8 C 13 138.084 0.12 . . . . . A 28 A C8 . 25780 1 242 . 1 1 29 29 U H1' H 1 5.323 0.05 . . . . . A 29 U H1' . 25780 1 243 . 1 1 29 29 U H2' H 1 4.276 0.05 . . . . . A 29 U H2' . 25780 1 244 . 1 1 29 29 U H3 H 1 13.094 0.05 . . . . . A 29 U H3 . 25780 1 245 . 1 1 29 29 U H5 H 1 4.955 0.05 . . . . . A 29 U H5 . 25780 1 246 . 1 1 29 29 U H6 H 1 7.519 0.05 . . . . . A 29 U H6 . 25780 1 247 . 1 1 29 29 U C1' C 13 90.606 0.12 . . . . . A 29 U C1' . 25780 1 248 . 1 1 29 29 U C5 C 13 100.173 0.12 . . . . . A 29 U C5 . 25780 1 249 . 1 1 29 29 U N3 N 15 161.121 0.12 . . . . . A 29 U N3 . 25780 1 250 . 1 1 30 30 A H1' H 1 5.941 0.05 . . . . . A 30 A H1' . 25780 1 251 . 1 1 30 30 A H2 H 1 6.491 0.05 . . . . . A 30 A H2 . 25780 1 252 . 1 1 30 30 A H2' H 1 4.500 0.05 . . . . . A 30 A H2' . 25780 1 253 . 1 1 30 30 A H3' H 1 4.591 0.05 . . . . . A 30 A H3' . 25780 1 254 . 1 1 30 30 A H8 H 1 7.981 0.05 . . . . . A 30 A H8 . 25780 1 255 . 1 1 30 30 A C1' C 13 89.363 0.12 . . . . . A 30 A C1' . 25780 1 256 . 1 1 30 30 A C2 C 13 149.524 0.12 . . . . . A 30 A C2 . 25780 1 257 . 1 1 30 30 A C8 C 13 137.130 0.12 . . . . . A 30 A C8 . 25780 1 258 . 1 1 31 31 G H1 H 1 10.461 0.05 . . . . . A 31 G H1 . 25780 1 259 . 1 1 31 31 G H1' H 1 5.359 0.05 . . . . . A 31 G H1' . 25780 1 260 . 1 1 31 31 G H2' H 1 4.571 0.05 . . . . . A 31 G H2' . 25780 1 261 . 1 1 31 31 G H3' H 1 4.105 0.05 . . . . . A 31 G H3' . 25780 1 262 . 1 1 31 31 G H8 H 1 6.789 0.05 . . . . . A 31 G H8 . 25780 1 263 . 1 1 31 31 G H21 H 1 6.125 0.05 . . . . . A 31 G H21 . 25780 1 264 . 1 1 31 31 G H22 H 1 6.110 0.05 . . . . . A 31 G H22 . 25780 1 265 . 1 1 31 31 G C8 C 13 133.929 0.12 . . . . . A 31 G C8 . 25780 1 266 . 1 1 31 31 G N1 N 15 142.294 0.12 . . . . . A 31 G N1 . 25780 1 267 . 1 1 32 32 A H1' H 1 5.796 0.05 . . . . . A 32 A H1' . 25780 1 268 . 1 1 32 32 A H2 H 1 7.808 0.05 . . . . . A 32 A H2 . 25780 1 269 . 1 1 32 32 A HO2' H 1 4.374 0.05 . . . . . A 32 A HO2' . 25780 1 270 . 1 1 32 32 A H2' H 1 4.344 0.05 . . . . . A 32 A H2' . 25780 1 271 . 1 1 32 32 A H8 H 1 7.607 0.05 . . . . . A 32 A H8 . 25780 1 272 . 1 1 32 32 A C1' C 13 90.597 0.12 . . . . . A 32 A C1' . 25780 1 273 . 1 1 32 32 A C2 C 13 151.311 0.12 . . . . . A 32 A C2 . 25780 1 274 . 1 1 32 32 A C8 C 13 136.726 0.12 . . . . . A 32 A C8 . 25780 1 275 . 1 1 33 33 U H1' H 1 5.416 0.05 . . . . . A 33 U H1' . 25780 1 276 . 1 1 33 33 U H2' H 1 4.282 0.05 . . . . . A 33 U H2' . 25780 1 277 . 1 1 33 33 U H3 H 1 13.921 0.05 . . . . . A 33 U H3 . 25780 1 278 . 1 1 33 33 U H3' H 1 4.313 0.05 . . . . . A 33 U H3' . 25780 1 279 . 1 1 33 33 U H5' H 1 4.851 0.05 . . . . . A 33 U H5 . 25780 1 280 . 1 1 33 33 U H5'' H 1 4.860 0.05 . . . . . A 33 U H5 . 25780 1 281 . 1 1 33 33 U H6 H 1 7.511 0.05 . . . . . A 33 U H6 . 25780 1 282 . 1 1 33 33 U C5 C 13 99.926 0.12 . . . . . A 33 U C5 . 25780 1 283 . 1 1 33 33 U N3 N 15 161.884 0.12 . . . . . A 33 U N3 . 25780 1 284 . 1 1 34 34 U H1' H 1 5.538 0.05 . . . . . A 34 U H1' . 25780 1 285 . 1 1 34 34 U H2' H 1 4.364 0.05 . . . . . A 34 U H2' . 25780 1 286 . 1 1 34 34 U H3 H 1 13.658 0.05 . . . . . A 34 U H3 . 25780 1 287 . 1 1 34 34 U H3' H 1 4.383 0.05 . . . . . A 34 U H3' . 25780 1 288 . 1 1 34 34 U H5 H 1 5.429 0.05 . . . . . A 34 U H5 . 25780 1 289 . 1 1 34 34 U H6 H 1 7.873 0.05 . . . . . A 34 U H6 . 25780 1 290 . 1 1 34 34 U C5 C 13 100.594 0.12 . . . . . A 34 U C5 . 25780 1 291 . 1 1 34 34 U C6 C 13 139.835 0.12 . . . . . A 34 U C6 . 25780 1 292 . 1 1 34 34 U N3 N 15 161.896 0.12 . . . . . A 34 U N3 . 25780 1 293 . 1 1 35 35 C H1' H 1 5.446 0.05 . . . . . A 35 C H1' . 25780 1 294 . 1 1 35 35 C H2' H 1 4.094 0.05 . . . . . A 35 C H2' . 25780 1 295 . 1 1 35 35 C H5 H 1 5.551 0.05 . . . . . A 35 C H5 . 25780 1 296 . 1 1 35 35 C H6 H 1 7.759 0.05 . . . . . A 35 C H6 . 25780 1 297 . 1 1 35 35 C H41 H 1 8.228 0.05 . . . . . A 35 C H41 . 25780 1 298 . 1 1 35 35 C H42 H 1 6.815 0.05 . . . . . A 35 C H42 . 25780 1 299 . 1 1 35 35 C C1' C 13 91.652 0.12 . . . . . A 35 C C1' . 25780 1 300 . 1 1 35 35 C C5 C 13 94.853 0.12 . . . . . A 35 C C5 . 25780 1 301 . 1 1 36 36 C H1' H 1 5.607 0.05 . . . . . A 36 C H1' . 25780 1 302 . 1 1 36 36 C H2' H 1 3.864 0.05 . . . . . A 36 C H2' . 25780 1 303 . 1 1 36 36 C H5 H 1 5.367 0.05 . . . . . A 36 C H5 . 25780 1 304 . 1 1 36 36 C H6 H 1 7.528 0.05 . . . . . A 36 C H6 . 25780 1 305 . 1 1 36 36 C H41 H 1 8.084 0.05 . . . . . A 36 C H41 . 25780 1 306 . 1 1 36 36 C H42 H 1 6.864 0.05 . . . . . A 36 C H42 . 25780 1 307 . 1 1 36 36 C C1' C 13 90.130 0.12 . . . . . A 36 C C1' . 25780 1 308 . 1 1 36 36 C C5 C 13 95.508 0.12 . . . . . A 36 C C5 . 25780 1 stop_ save_