data_18838 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18838 _Entry.Title ; Solution structure of the ID3 stem loop of domain 1 in the ai5gamma group II intron ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-11-13 _Entry.Accession_date 2012-11-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'RNA stem loop' _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.Entry_ID 1 Milena Popovic . . . 18838 2 Nancy Greenbaum . L. . 18838 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 'not applicable' 'not applicable' . 18838 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ID3 . 18838 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18838 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 132 18838 '1H chemical shifts' 158 18838 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 . . 2014-02-17 2012-11-13 update BMRB 'update entry citation' 18838 1 . . 2013-10-21 2012-11-13 original author 'original release' 18838 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18838 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24243113 _Citation.Full_citation . _Citation.Title "Role of helical constraints of the EBS1-IBS1 duplex of a group II intron on demarcation of the 5' splice site." _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev RNA _Citation.Journal_name_full 'RNA (New York, N.Y.)' _Citation.Journal_volume 20 _Citation.Journal_issue 1 _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 24 _Citation.Page_last 35 _Citation.Year 2014 _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.Entry_ID _Citation_author.Citation_ID 1 Milena Popovic . . . 18838 1 2 Nancy Greenbaum . L. . 18838 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18838 _Assembly.ID 1 _Assembly.Name 'ID3 stem loop of domain 1 in the ai5gamma group II intron' _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 'ID3 stem loop' 1 $ID3 A . yes native no no . . . 18838 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ID3 _Entity.Sf_category entity _Entity.Sf_framecode ID3 _Entity.Entry_ID 18838 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ID3 _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 ; GGGUGUAUUGGAAAUGAGCA CCC ; _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 23 _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 132.116 _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 . 18838 1 2 2 G . 18838 1 3 3 G . 18838 1 4 4 U . 18838 1 5 5 G . 18838 1 6 6 U . 18838 1 7 7 A . 18838 1 8 8 U . 18838 1 9 9 U . 18838 1 10 10 G . 18838 1 11 11 G . 18838 1 12 12 A . 18838 1 13 13 A . 18838 1 14 14 A . 18838 1 15 15 U . 18838 1 16 16 G . 18838 1 17 17 A . 18838 1 18 18 G . 18838 1 19 19 C . 18838 1 20 20 A . 18838 1 21 21 C . 18838 1 22 22 C . 18838 1 23 23 C . 18838 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 18838 1 . G 2 2 18838 1 . G 3 3 18838 1 . U 4 4 18838 1 . G 5 5 18838 1 . U 6 6 18838 1 . A 7 7 18838 1 . U 8 8 18838 1 . U 9 9 18838 1 . G 10 10 18838 1 . G 11 11 18838 1 . A 12 12 18838 1 . A 13 13 18838 1 . A 14 14 18838 1 . U 15 15 18838 1 . G 16 16 18838 1 . A 17 17 18838 1 . G 18 18 18838 1 . C 19 19 18838 1 . A 20 20 18838 1 . C 21 21 18838 1 . C 22 22 18838 1 . C 23 23 18838 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 18838 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ID3 . 4932 organism . 'Saccharomyces cerevisiae' 'Baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 18838 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 18838 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ID3 . 'enzymatic semisynthesis' 'Saccharomyces cerevisiae' . . . Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . . . 18838 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18838 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 ID3 'natural abundance' . . 1 $ID3 . . . 0.03 0.9 mM . . . . 18838 1 2 'sodium chloride' 'natural abundance' . . . . . . 60 . . mM . . . . 18838 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18838 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18838 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18838 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 ID3 'natural abundance' . . 1 $ID3 . . . 0.03 0.9 mM . . . . 18838 2 2 'sodium chloride' 'natural abundance' . . . . . . 60 . . mM . . . . 18838 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18838 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 18838 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 ID3 '[U-100% 13C; U-100% 15N]' . . 1 $ID3 . . . 0.3 0.5 mM . . . . 18838 3 2 'sodium chloride' 'natural abundance' . . . . . . 60 . . mM . . . . 18838 3 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18838 3 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18838 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 18838 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 ID3 '[U-100% 13C; U-100% 15N]' . . 1 $ID3 . . . 0.3 0.5 mM . . . . 18838 4 2 'potassium chloride' 'natural abundance' . . . . . . 60 . . mM . . . . 18838 4 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18838 4 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 18838 _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' 0.06 . M 18838 1 pH 6.4 . pH 18838 1 pressure 1 . atm 18838 1 temperature 277 . K 18838 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 18838 _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 'ionic strength' 0.06 . M 18838 2 pH 6.4 . pH 18838 2 pressure 1 . atm 18838 2 temperature 303 . K 18838 2 stop_ save_ ############################ # Computer software used # ############################ save_CCPN _Software.Sf_category software _Software.Sf_framecode CCPN _Software.Entry_ID 18838 _Software.ID 1 _Software.Name CCPN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18838 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18838 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18838 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18838 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18838 2 processing 18838 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18838 _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 . . 18838 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18838 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18838 _Software.ID 4 _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' . . 18838 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18838 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18838 _Software.ID 5 _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' . . 18838 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18838 5 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 18838 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 18838 _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 . 600 . . . 18838 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 18838 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18838 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18838 1 3 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18838 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18838 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18838 1 6 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18838 1 7 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18838 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18838 1 9 '3D HCCH-COSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18838 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18838 1 11 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18838 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 18838 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18838 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 18838 _Assigned_chem_shift_list.ID 1 _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 $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' . . . 18838 1 11 '2D 1H-1H NOESY' . . . 18838 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 H1' H 1 5.888 0.01 . 1 . . . A 1 G H1' . 18838 1 2 . 1 1 1 1 G H3' H 1 4.532 0.01 . 1 . . . A 1 G H3' . 18838 1 3 . 1 1 1 1 G H5' H 1 4.188 0.01 . 2 . . . A 1 G H5' . 18838 1 4 . 1 1 1 1 G H5'' H 1 4.326 0.01 . 2 . . . A 1 G H5'' . 18838 1 5 . 1 1 1 1 G H8 H 1 8.121 0.01 . 1 . . . A 1 G H8 . 18838 1 6 . 1 1 1 1 G H2' H 1 4.950 0.01 . 1 . . . A 1 G H2' . 18838 1 7 . 1 1 2 2 G H1 H 1 12.893 0.01 . 1 . . . A 2 G H1 . 18838 1 8 . 1 1 2 2 G H3' H 1 4.560 0.01 . 1 . . . A 2 G H3' . 18838 1 9 . 1 1 2 2 G H5'' H 1 4.261 0.01 . 1 . . . A 2 G H5'' . 18838 1 10 . 1 1 2 2 G H8 H 1 7.556 0.01 . 1 . . . A 2 G H8 . 18838 1 11 . 1 1 2 2 G H21 H 1 8.450 0.01 . 1 . . . A 2 G H21 . 18838 1 12 . 1 1 2 2 G H22 H 1 6.017 0.01 . 1 . . . A 2 G H22 . 18838 1 13 . 1 1 2 2 G H2' H 1 4.772 0.01 . 1 . . . A 2 G H2' . 18838 1 14 . 1 1 3 3 G H1 H 1 13.256 0.01 . 1 . . . A 3 G H1 . 18838 1 15 . 1 1 3 3 G H1' H 1 5.812 0.01 . 1 . . . A 3 G H1' . 18838 1 16 . 1 1 3 3 G H3' H 1 4.444 0.01 . 1 . . . A 3 G H3' . 18838 1 17 . 1 1 3 3 G H5' H 1 4.501 0.01 . 1 . . . A 3 G H5' . 18838 1 18 . 1 1 3 3 G H5'' H 1 4.101 0.01 . 1 . . . A 3 G H5'' . 18838 1 19 . 1 1 3 3 G H8 H 1 7.141 0.01 . 1 . . . A 3 G H8 . 18838 1 20 . 1 1 3 3 G H21 H 1 8.518 0.01 . 1 . . . A 3 G H21 . 18838 1 21 . 1 1 3 3 G H22 H 1 6.098 0.01 . 1 . . . A 3 G H22 . 18838 1 22 . 1 1 3 3 G H2' H 1 4.518 0.01 . 1 . . . A 3 G H2' . 18838 1 23 . 1 1 4 4 U H1' H 1 5.591 0.01 . 1 . . . A 4 U H1' . 18838 1 24 . 1 1 4 4 U H3 H 1 13.732 0.01 . 1 . . . A 4 U H3 . 18838 1 25 . 1 1 4 4 U H3' H 1 4.525 0.01 . 1 . . . A 4 U H3' . 18838 1 26 . 1 1 4 4 U H4' H 1 4.450 0.01 . 1 . . . A 4 U H4' . 18838 1 27 . 1 1 4 4 U H5 H 1 5.135 0.01 . 1 . . . A 4 U H5 . 18838 1 28 . 1 1 4 4 U H6 H 1 7.695 0.01 . 1 . . . A 4 U H6 . 18838 1 29 . 1 1 4 4 U H2' H 1 4.761 0.01 . 1 . . . A 4 U H2' . 18838 1 30 . 1 1 5 5 G H1 H 1 12.750 0.01 . 1 . . . A 5 G H1 . 18838 1 31 . 1 1 5 5 G H1' H 1 5.812 0.01 . 1 . . . A 5 G H1' . 18838 1 32 . 1 1 5 5 G H3' H 1 4.443 0.01 . 1 . . . A 5 G H3' . 18838 1 33 . 1 1 5 5 G H5' H 1 4.496 0.01 . 1 . . . A 5 G H5' . 18838 1 34 . 1 1 5 5 G H5'' H 1 4.144 0.01 . 1 . . . A 5 G H5'' . 18838 1 35 . 1 1 5 5 G H8 H 1 7.673 0.01 . 1 . . . A 5 G H8 . 18838 1 36 . 1 1 5 5 G H21 H 1 7.911 0.01 . 1 . . . A 5 G H21 . 18838 1 37 . 1 1 5 5 G H22 H 1 5.957 0.01 . 1 . . . A 5 G H22 . 18838 1 38 . 1 1 5 5 G H2' H 1 4.587 0.01 . 1 . . . A 5 G H2' . 18838 1 39 . 1 1 6 6 U H1' H 1 5.550 0.01 . 1 . . . A 6 U H1' . 18838 1 40 . 1 1 6 6 U H3 H 1 12.023 0.01 . 1 . . . A 6 U H3 . 18838 1 41 . 1 1 6 6 U H3' H 1 4.545 0.01 . 1 . . . A 6 U H3' . 18838 1 42 . 1 1 6 6 U H4' H 1 4.399 0.01 . 1 . . . A 6 U H4' . 18838 1 43 . 1 1 6 6 U H5 H 1 5.451 0.01 . 1 . . . A 6 U H5 . 18838 1 44 . 1 1 6 6 U H6 H 1 7.637 0.01 . 1 . . . A 6 U H6 . 18838 1 45 . 1 1 6 6 U H2' H 1 4.250 0.01 . 1 . . . A 6 U H2' . 18838 1 46 . 1 1 7 7 A H1' H 1 5.958 0.01 . 1 . . . A 7 A H1' . 18838 1 47 . 1 1 7 7 A H2 H 1 7.763 0.01 . 1 . . . A 7 A H2 . 18838 1 48 . 1 1 7 7 A H3' H 1 4.550 0.01 . 1 . . . A 7 A H3' . 18838 1 49 . 1 1 7 7 A H4' H 1 4.509 0.01 . 1 . . . A 7 A H4' . 18838 1 50 . 1 1 7 7 A H5' H 1 4.346 0.01 . 1 . . . A 7 A H5' . 18838 1 51 . 1 1 7 7 A H5'' H 1 4.146 0.01 . 1 . . . A 7 A H5'' . 18838 1 52 . 1 1 7 7 A H8 H 1 8.247 0.01 . 1 . . . A 7 A H8 . 18838 1 53 . 1 1 7 7 A H2' H 1 4.621 0.01 . 1 . . . A 7 A H2' . 18838 1 54 . 1 1 8 8 U H1' H 1 5.621 0.01 . 1 . . . A 8 U H1' . 18838 1 55 . 1 1 8 8 U H3' H 1 4.492 0.01 . 1 . . . A 8 U H3' . 18838 1 56 . 1 1 8 8 U H4' H 1 4.368 0.01 . 1 . . . A 8 U H4' . 18838 1 57 . 1 1 8 8 U H5 H 1 5.473 0.01 . 1 . . . A 8 U H5 . 18838 1 58 . 1 1 8 8 U H5' H 1 4.094 0.01 . 1 . . . A 8 U H5' . 18838 1 59 . 1 1 8 8 U H6 H 1 7.626 0.01 . 1 . . . A 8 U H6 . 18838 1 60 . 1 1 8 8 U H2' H 1 4.286 0.01 . 1 . . . A 8 U H2' . 18838 1 61 . 1 1 9 9 U H1' H 1 5.711 0.01 . 1 . . . A 9 U H1' . 18838 1 62 . 1 1 9 9 U H3' H 1 4.400 0.01 . 1 . . . A 9 U H3' . 18838 1 63 . 1 1 9 9 U H5 H 1 5.668 0.01 . 1 . . . A 9 U H5 . 18838 1 64 . 1 1 9 9 U H5'' H 1 4.067 0.01 . 1 . . . A 9 U H5'' . 18838 1 65 . 1 1 9 9 U H6 H 1 7.662 0.01 . 1 . . . A 9 U H6 . 18838 1 66 . 1 1 9 9 U H2' H 1 4.250 0.01 . 1 . . . A 9 U H2' . 18838 1 67 . 1 1 10 10 G H1' H 1 5.606 0.01 . 1 . . . A 10 G H1' . 18838 1 68 . 1 1 10 10 G H4' H 1 4.314 0.01 . 1 . . . A 10 G H4' . 18838 1 69 . 1 1 10 10 G H8 H 1 7.848 0.01 . 1 . . . A 10 G H8 . 18838 1 70 . 1 1 10 10 G H2' H 1 4.644 0.01 . 1 . . . A 10 G H2' . 18838 1 71 . 1 1 11 11 G H1' H 1 5.614 0.01 . 1 . . . A 11 G H1' . 18838 1 72 . 1 1 11 11 G H4' H 1 4.367 0.01 . 1 . . . A 11 G H4' . 18838 1 73 . 1 1 11 11 G H5'' H 1 4.099 0.01 . 1 . . . A 11 G H5'' . 18838 1 74 . 1 1 11 11 G H8 H 1 7.859 0.01 . 1 . . . A 11 G H8 . 18838 1 75 . 1 1 11 11 G H2' H 1 4.729 0.01 . 1 . . . A 11 G H2' . 18838 1 76 . 1 1 12 12 A H1' H 1 5.826 0.01 . 1 . . . A 12 A H1' . 18838 1 77 . 1 1 12 12 A H2 H 1 7.955 0.01 . 1 . . . A 12 A H2 . 18838 1 78 . 1 1 12 12 A H4' H 1 4.378 0.01 . 1 . . . A 12 A H4' . 18838 1 79 . 1 1 12 12 A H5' H 1 4.109 0.01 . 2 . . . A 12 A H5' . 18838 1 80 . 1 1 12 12 A H5'' H 1 4.137 0.01 . 2 . . . A 12 A H5'' . 18838 1 81 . 1 1 12 12 A H8 H 1 8.208 0.01 . 1 . . . A 12 A H8 . 18838 1 82 . 1 1 12 12 A H2' H 1 4.645 0.01 . 1 . . . A 12 A H2' . 18838 1 83 . 1 1 13 13 A H1' H 1 5.830 0.01 . 1 . . . A 13 A H1' . 18838 1 84 . 1 1 13 13 A H2 H 1 7.928 0.01 . 1 . . . A 13 A H2 . 18838 1 85 . 1 1 13 13 A H4' H 1 4.431 0.01 . 1 . . . A 13 A H4' . 18838 1 86 . 1 1 13 13 A H8 H 1 8.175 0.01 . 1 . . . A 13 A H8 . 18838 1 87 . 1 1 13 13 A H2' H 1 4.775 0.01 . 1 . . . A 13 A H2' . 18838 1 88 . 1 1 14 14 A H1' H 1 5.832 0.01 . 1 . . . A 14 A H1' . 18838 1 89 . 1 1 14 14 A H2 H 1 8.005 0.01 . 1 . . . A 14 A H2 . 18838 1 90 . 1 1 14 14 A H4' H 1 4.484 0.01 . 1 . . . A 14 A H4' . 18838 1 91 . 1 1 14 14 A H5' H 1 4.147 0.01 . 1 . . . A 14 A H5' . 18838 1 92 . 1 1 14 14 A H5'' H 1 4.184 0.01 . 1 . . . A 14 A H5'' . 18838 1 93 . 1 1 14 14 A H8 H 1 8.175 0.01 . 1 . . . A 14 A H8 . 18838 1 94 . 1 1 14 14 A H2' H 1 4.589 0.01 . 1 . . . A 14 A H2' . 18838 1 95 . 1 1 15 15 U H1' H 1 5.739 0.01 . 1 . . . A 15 U H1' . 18838 1 96 . 1 1 15 15 U H4' H 1 4.367 0.01 . 1 . . . A 15 U H4' . 18838 1 97 . 1 1 15 15 U H5'' H 1 4.143 0.01 . 1 . . . A 15 U H5'' . 18838 1 98 . 1 1 15 15 U H6 H 1 7.666 0.01 . 1 . . . A 15 U H6 . 18838 1 99 . 1 1 15 15 U H2' H 1 4.300 0.01 . 1 . . . A 15 U H2' . 18838 1 100 . 1 1 16 16 G H1' H 1 5.544 0.01 . 1 . . . A 16 G H1' . 18838 1 101 . 1 1 16 16 G H4' H 1 4.403 0.01 . 1 . . . A 16 G H4' . 18838 1 102 . 1 1 16 16 G H5' H 1 4.141 0.01 . 1 . . . A 16 G H5' . 18838 1 103 . 1 1 16 16 G H5'' H 1 4.225 0.01 . 1 . . . A 16 G H5'' . 18838 1 104 . 1 1 16 16 G H8 H 1 7.810 0.01 . 1 . . . A 16 G H8 . 18838 1 105 . 1 1 16 16 G H2' H 1 4.643 0.01 . 1 . . . A 16 G H2' . 18838 1 106 . 1 1 17 17 A H1' H 1 6.006 0.01 . 1 . . . A 17 A H1' . 18838 1 107 . 1 1 17 17 A H2 H 1 8.013 0.01 . 1 . . . A 17 A H2 . 18838 1 108 . 1 1 17 17 A H5' H 1 4.248 0.01 . 1 . . . A 17 A H5' . 18838 1 109 . 1 1 17 17 A H5'' H 1 4.395 0.01 . 1 . . . A 17 A H5'' . 18838 1 110 . 1 1 17 17 A H8 H 1 8.197 0.01 . 1 . . . A 17 A H8 . 18838 1 111 . 1 1 17 17 A H2' H 1 4.837 0.01 . 1 . . . A 17 A H2' . 18838 1 112 . 1 1 18 18 G H1 H 1 10.973 0.01 . 1 . . . A 18 G H1 . 18838 1 113 . 1 1 18 18 G H1' H 1 5.593 0.01 . 1 . . . A 18 G H1' . 18838 1 114 . 1 1 18 18 G H3' H 1 4.441 0.01 . 1 . . . A 18 G H3' . 18838 1 115 . 1 1 18 18 G H8 H 1 7.788 0.01 . 1 . . . A 18 G H8 . 18838 1 116 . 1 1 18 18 G H22 H 1 6.329 0.01 . 1 . . . A 18 G H22 . 18838 1 117 . 1 1 18 18 G H2' H 1 4.641 0.01 . 1 . . . A 18 G H2' . 18838 1 118 . 1 1 19 19 C H1' H 1 5.408 0.01 . 1 . . . A 19 C H1' . 18838 1 119 . 1 1 19 19 C H5 H 1 5.451 0.01 . 1 . . . A 19 C H5 . 18838 1 120 . 1 1 19 19 C H6 H 1 7.706 0.01 . 1 . . . A 19 C H6 . 18838 1 121 . 1 1 19 19 C H41 H 1 8.404 0.01 . 1 . . . A 19 C H41 . 18838 1 122 . 1 1 19 19 C H42 H 1 7.008 0.01 . 1 . . . A 19 C H42 . 18838 1 123 . 1 1 19 19 C H2' H 1 4.353 0.01 . 1 . . . A 19 C H2' . 18838 1 124 . 1 1 20 20 A H1' H 1 5.956 0.01 . 1 . . . A 20 A H1' . 18838 1 125 . 1 1 20 20 A H2 H 1 7.488 0.01 . 1 . . . A 20 A H2 . 18838 1 126 . 1 1 20 20 A H4' H 1 4.498 0.01 . 1 . . . A 20 A H4' . 18838 1 127 . 1 1 20 20 A H5' H 1 4.565 0.01 . 1 . . . A 20 A H5' . 18838 1 128 . 1 1 20 20 A H5'' H 1 4.149 0.01 . 1 . . . A 20 A H5'' . 18838 1 129 . 1 1 20 20 A H8 H 1 8.092 0.01 . 1 . . . A 20 A H8 . 18838 1 130 . 1 1 20 20 A H61 H 1 8.146 0.01 . 1 . . . A 20 A H61 . 18838 1 131 . 1 1 20 20 A H62 H 1 6.364 0.01 . 1 . . . A 20 A H62 . 18838 1 132 . 1 1 20 20 A H2' H 1 4.560 0.01 . 1 . . . A 20 A H2' . 18838 1 133 . 1 1 21 21 C H1' H 1 5.431 0.01 . 1 . . . A 21 C H1' . 18838 1 134 . 1 1 21 21 C H3' H 1 4.375 0.01 . 1 . . . A 21 C H3' . 18838 1 135 . 1 1 21 21 C H4' H 1 4.397 0.01 . 1 . . . A 21 C H4' . 18838 1 136 . 1 1 21 21 C H5 H 1 5.261 0.01 . 1 . . . A 21 C H5 . 18838 1 137 . 1 1 21 21 C H5' H 1 4.509 0.01 . 1 . . . A 21 C H5' . 18838 1 138 . 1 1 21 21 C H5'' H 1 4.068 0.01 . 1 . . . A 21 C H5'' . 18838 1 139 . 1 1 21 21 C H6 H 1 7.568 0.01 . 1 . . . A 21 C H6 . 18838 1 140 . 1 1 21 21 C H41 H 1 8.426 0.01 . 1 . . . A 21 C H41 . 18838 1 141 . 1 1 21 21 C H42 H 1 7.054 0.01 . 1 . . . A 21 C H42 . 18838 1 142 . 1 1 21 21 C H2' H 1 4.228 0.01 . 1 . . . A 21 C H2' . 18838 1 143 . 1 1 22 22 C H1' H 1 5.526 0.01 . 1 . . . A 22 C H1' . 18838 1 144 . 1 1 22 22 C H3' H 1 4.474 0.01 . 1 . . . A 22 C H3' . 18838 1 145 . 1 1 22 22 C H4' H 1 4.370 0.01 . 1 . . . A 22 C H4' . 18838 1 146 . 1 1 22 22 C H5 H 1 5.453 0.01 . 1 . . . A 22 C H5 . 18838 1 147 . 1 1 22 22 C H5' H 1 4.388 0.01 . 1 . . . A 22 C H5' . 18838 1 148 . 1 1 22 22 C H5'' H 1 4.042 0.01 . 1 . . . A 22 C H5'' . 18838 1 149 . 1 1 22 22 C H6 H 1 7.778 0.01 . 1 . . . A 22 C H6 . 18838 1 150 . 1 1 22 22 C H41 H 1 8.546 0.01 . 1 . . . A 22 C H41 . 18838 1 151 . 1 1 22 22 C H42 H 1 6.942 0.01 . 1 . . . A 22 C H42 . 18838 1 152 . 1 1 22 22 C H2' H 1 4.253 0.01 . 1 . . . A 22 C H2' . 18838 1 153 . 1 1 23 23 C H1' H 1 5.783 0.01 . 1 . . . A 23 C H1' . 18838 1 154 . 1 1 23 23 C H3' H 1 4.185 0.01 . 1 . . . A 23 C H3' . 18838 1 155 . 1 1 23 23 C H4' H 1 4.197 0.01 . 1 . . . A 23 C H4' . 18838 1 156 . 1 1 23 23 C H5 H 1 5.516 0.01 . 1 . . . A 23 C H5 . 18838 1 157 . 1 1 23 23 C H6 H 1 7.689 0.01 . 1 . . . A 23 C H6 . 18838 1 158 . 1 1 23 23 C H2' H 1 4.014 0.01 . 1 . . . A 23 C H2' . 18838 1 159 . 1 1 2 2 G C1' C 13 92.75 0.1 . 1 . . . A 2 G C1' . 18838 1 160 . 1 1 2 2 G C2' C 13 74.79 0.1 . 1 . . . A 2 G C2' . 18838 1 161 . 1 1 2 2 G C3' C 13 75.22 0.1 . 1 . . . A 2 G C3' . 18838 1 162 . 1 1 2 2 G C4' C 13 81.80 0.1 . 1 . . . A 2 G C4' . 18838 1 163 . 1 1 2 2 G C5' C 13 65.37 0.1 . 1 . . . A 2 G C5' . 18838 1 164 . 1 1 2 2 G C8 C 13 136.57 0.1 . 1 . . . A 2 G C8 . 18838 1 165 . 1 1 3 3 G C1' C 13 93.21 0.1 . 1 . . . A 3 G C1' . 18838 1 166 . 1 1 3 3 G C2' C 13 75.22 0.1 . 1 . . . A 3 G C2' . 18838 1 167 . 1 1 3 3 G C3' C 13 72.31 0.1 . 1 . . . A 3 G C3' . 18838 1 168 . 1 1 3 3 G C4' C 13 84.50 0.1 . 1 . . . A 3 G C4' . 18838 1 169 . 1 1 3 3 G C5' C 13 65.70 0.1 . 1 . . . A 3 G C5' . 18838 1 170 . 1 1 3 3 G C8 C 13 136.23 0.1 . 1 . . . A 3 G C8 . 18838 1 171 . 1 1 4 4 U C1' C 13 93.46 0.1 . 1 . . . A 4 U C1' . 18838 1 172 . 1 1 4 4 U C2' C 13 74.71 0.1 . 1 . . . A 4 U C2' . 18838 1 173 . 1 1 4 4 U C3' C 13 73.04 0.1 . 1 . . . A 4 U C3' . 18838 1 174 . 1 1 4 4 U C4' C 13 84.26 0.1 . 1 . . . A 4 U C4' . 18838 1 175 . 1 1 4 4 U C5' C 13 65.39 0.1 . 1 . . . A 4 U C5' . 18838 1 176 . 1 1 4 4 U C5 C 13 103.01 0.1 . 1 . . . A 4 U C5 . 18838 1 177 . 1 1 4 4 U C6 C 13 140.41 0.1 . 1 . . . A 4 U C6 . 18838 1 178 . 1 1 5 5 G C1' C 13 93.01 0.1 . 1 . . . A 5 G C1' . 18838 1 179 . 1 1 5 5 G C2' C 13 73.00 0.1 . 1 . . . A 5 G C2' . 18838 1 180 . 1 1 5 5 G C4' C 13 81.33 0.1 . 1 . . . A 5 G C4' . 18838 1 181 . 1 1 5 5 G C5' C 13 67.23 0.1 . 1 . . . A 5 G C5' . 18838 1 182 . 1 1 5 5 G C8 C 13 136.08 0.1 . 1 . . . A 5 G C8 . 18838 1 183 . 1 1 6 6 U C1' C 13 92.18 0.1 . 1 . . . A 6 U C1' . 18838 1 184 . 1 1 6 6 U C2' C 13 75.50 0.1 . 1 . . . A 6 U C2' . 18838 1 185 . 1 1 6 6 U C3' C 13 74.20 0.1 . 1 . . . A 6 U C3' . 18838 1 186 . 1 1 6 6 U C4' C 13 83.00 0.1 . 1 . . . A 6 U C4' . 18838 1 187 . 1 1 6 6 U C5' C 13 64.93 0.1 . 1 . . . A 6 U C5' . 18838 1 188 . 1 1 6 6 U C5 C 13 104.35 0.1 . 1 . . . A 6 U C5 . 18838 1 189 . 1 1 6 6 U C6 C 13 140.81 0.1 . 1 . . . A 6 U C6 . 18838 1 190 . 1 1 7 7 A C1' C 13 92.75 0.1 . 1 . . . A 7 A C1' . 18838 1 191 . 1 1 7 7 A C2' C 13 77.63 0.1 . 1 . . . A 7 A C2' . 18838 1 192 . 1 1 7 7 A C3' C 13 71.51 0.1 . 1 . . . A 7 A C3' . 18838 1 193 . 1 1 7 7 A C4' C 13 84.27 0.1 . 1 . . . A 7 A C4' . 18838 1 194 . 1 1 7 7 A C5' C 13 66.91 0.1 . 1 . . . A 7 A C5' . 18838 1 195 . 1 1 7 7 A C2 C 13 154.67 0.1 . 1 . . . A 7 A C2 . 18838 1 196 . 1 1 7 7 A C8 C 13 141.40 0.1 . 1 . . . A 7 A C8 . 18838 1 197 . 1 1 8 8 U C1' C 13 90.40 0.1 . 1 . . . A 8 U C1' . 18838 1 198 . 1 1 8 8 U C2' C 13 74.20 0.1 . 1 . . . A 8 U C2' . 18838 1 199 . 1 1 8 8 U C3' C 13 73.50 0.1 . 1 . . . A 8 U C3' . 18838 1 200 . 1 1 8 8 U C4' C 13 81.80 0.1 . 1 . . . A 8 U C4' . 18838 1 201 . 1 1 8 8 U C5' C 13 67.23 0.1 . 1 . . . A 8 U C5' . 18838 1 202 . 1 1 8 8 U C5 C 13 104.21 0.1 . 1 . . . A 8 U C5 . 18838 1 203 . 1 1 9 9 U C1' C 13 89.95 0.1 . 1 . . . A 9 U C1' . 18838 1 204 . 1 1 9 9 U C2' C 13 75.22 0.1 . 1 . . . A 9 U C2' . 18838 1 205 . 1 1 9 9 U C3' C 13 75.22 0.1 . 1 . . . A 9 U C3' . 18838 1 206 . 1 1 9 9 U C4' C 13 83.80 0.1 . 1 . . . A 9 U C4' . 18838 1 207 . 1 1 9 9 U C5' C 13 67.74 0.1 . 1 . . . A 9 U C5' . 18838 1 208 . 1 1 9 9 U C5 C 13 104.89 0.1 . 1 . . . A 9 U C5 . 18838 1 209 . 1 1 9 9 U C6 C 13 142.67 0.1 . 1 . . . A 9 U C6 . 18838 1 210 . 1 1 10 10 G C1' C 13 91.08 0.1 . 1 . . . A 10 G C1' . 18838 1 211 . 1 1 10 10 G C2' C 13 73.33 0.1 . 1 . . . A 10 G C2' . 18838 1 212 . 1 1 10 10 G C3' C 13 71.99 0.1 . 1 . . . A 10 G C3' . 18838 1 213 . 1 1 10 10 G C5' C 13 63.91 0.1 . 1 . . . A 10 G C5' . 18838 1 214 . 1 1 10 10 G C8 C 13 139.02 0.1 . 1 . . . A 10 G C8 . 18838 1 215 . 1 1 11 11 G C1' C 13 90.40 0.1 . 1 . . . A 11 G C1' . 18838 1 216 . 1 1 11 11 G C2' C 13 75.72 0.1 . 1 . . . A 11 G C2' . 18838 1 217 . 1 1 11 11 G C3' C 13 71.80 0.1 . 1 . . . A 11 G C3' . 18838 1 218 . 1 1 11 11 G C4' C 13 85.00 0.1 . 1 . . . A 11 G C4' . 18838 1 219 . 1 1 11 11 G C5' C 13 66.45 0.1 . 1 . . . A 11 G C5' . 18838 1 220 . 1 1 11 11 G C8 C 13 139.69 0.1 . 1 . . . A 11 G C8 . 18838 1 221 . 1 1 12 12 A C1' C 13 90.35 0.1 . 1 . . . A 12 A C1' . 18838 1 222 . 1 1 12 12 A C4' C 13 83.95 0.1 . 1 . . . A 12 A C4' . 18838 1 223 . 1 1 12 12 A C5' C 13 64.69 0.1 . 1 . . . A 12 A C5' . 18838 1 224 . 1 1 12 12 A C2 C 13 154.69 0.1 . 1 . . . A 12 A C2 . 18838 1 225 . 1 1 12 12 A C8 C 13 141.84 0.1 . 1 . . . A 12 A C8 . 18838 1 226 . 1 1 13 13 A C1' C 13 90.77 0.1 . 1 . . . A 13 A C1' . 18838 1 227 . 1 1 13 13 A C4' C 13 81.79 0.1 . 1 . . . A 13 A C4' . 18838 1 228 . 1 1 13 13 A C5' C 13 65.71 0.1 . 1 . . . A 13 A C5' . 18838 1 229 . 1 1 13 13 A C2 C 13 154.69 0.1 . 1 . . . A 13 A C2 . 18838 1 230 . 1 1 13 13 A C8 C 13 141.41 0.1 . 1 . . . A 13 A C8 . 18838 1 231 . 1 1 14 14 A C1' C 13 90.73 0.1 . 1 . . . A 14 A C1' . 18838 1 232 . 1 1 14 14 A C2' C 13 74.71 0.1 . 1 . . . A 14 A C2' . 18838 1 233 . 1 1 14 14 A C3' C 13 73.00 0.1 . 1 . . . A 14 A C3' . 18838 1 234 . 1 1 14 14 A C4' C 13 85.00 0.1 . 1 . . . A 14 A C4' . 18838 1 235 . 1 1 14 14 A C5' C 13 64.00 0.1 . 1 . . . A 14 A C5' . 18838 1 236 . 1 1 14 14 A C2 C 13 154.69 0.1 . 1 . . . A 14 A C2 . 18838 1 237 . 1 1 14 14 A C8 C 13 141.41 0.1 . 1 . . . A 14 A C8 . 18838 1 238 . 1 1 15 15 U C1' C 13 90.07 0.1 . 1 . . . A 15 U C1' . 18838 1 239 . 1 1 15 15 U C2' C 13 75.72 0.1 . 1 . . . A 15 U C2' . 18838 1 240 . 1 1 15 15 U C3' C 13 75.22 0.1 . 1 . . . A 15 U C3' . 18838 1 241 . 1 1 15 15 U C4' C 13 84.30 0.1 . 1 . . . A 15 U C4' . 18838 1 242 . 1 1 15 15 U C5' C 13 66.72 0.1 . 1 . . . A 15 U C5' . 18838 1 243 . 1 1 15 15 U C5 C 13 105.01 0.1 . 1 . . . A 15 U C5 . 18838 1 244 . 1 1 15 15 U C6 C 13 142.67 0.1 . 1 . . . A 15 U C6 . 18838 1 245 . 1 1 16 16 G C1' C 13 90.82 0.1 . 1 . . . A 16 G C1' . 18838 1 246 . 1 1 16 16 G C3' C 13 75.22 0.1 . 1 . . . A 16 G C3' . 18838 1 247 . 1 1 16 16 G C4' C 13 83.99 0.1 . 1 . . . A 16 G C4' . 18838 1 248 . 1 1 17 17 A C3' C 13 74.71 0.1 . 1 . . . A 17 A C3' . 18838 1 249 . 1 1 17 17 A C4' C 13 83.45 0.1 . 1 . . . A 17 A C4' . 18838 1 250 . 1 1 17 17 A C5' C 13 65.89 0.1 . 1 . . . A 17 A C5' . 18838 1 251 . 1 1 17 17 A C2 C 13 154.85 0.1 . 1 . . . A 17 A C2 . 18838 1 252 . 1 1 17 17 A C8 C 13 140.78 0.1 . 1 . . . A 17 A C8 . 18838 1 253 . 1 1 18 18 G C1' C 13 92.57 0.1 . 1 . . . A 18 G C1' . 18838 1 254 . 1 1 18 18 G C3' C 13 74.00 0.1 . 1 . . . A 18 G C3' . 18838 1 255 . 1 1 18 18 G C4' C 13 82.35 0.1 . 1 . . . A 18 G C4' . 18838 1 256 . 1 1 19 19 C C1' C 13 93.60 0.1 . 1 . . . A 19 C C1' . 18838 1 257 . 1 1 19 19 C C2' C 13 75.54 0.1 . 1 . . . A 19 C C2' . 18838 1 258 . 1 1 19 19 C C3' C 13 71.75 0.1 . 1 . . . A 19 C C3' . 18838 1 259 . 1 1 19 19 C C4' C 13 81.82 0.1 . 1 . . . A 19 C C4' . 18838 1 260 . 1 1 19 19 C C5' C 13 63.62 0.1 . 1 . . . A 19 C C5' . 18838 1 261 . 1 1 19 19 C C5 C 13 97.59 0.1 . 1 . . . A 19 C C5 . 18838 1 262 . 1 1 19 19 C C6 C 13 141.21 0.1 . 1 . . . A 19 C C6 . 18838 1 263 . 1 1 20 20 A C1' C 13 92.76 0.1 . 1 . . . A 20 A C1' . 18838 1 264 . 1 1 20 20 A C2' C 13 75.33 0.1 . 1 . . . A 20 A C2' . 18838 1 265 . 1 1 20 20 A C3' C 13 72.16 0.1 . 1 . . . A 20 A C3' . 18838 1 266 . 1 1 20 20 A C4' C 13 82.04 0.1 . 1 . . . A 20 A C4' . 18838 1 267 . 1 1 20 20 A C5' C 13 64.88 0.1 . 1 . . . A 20 A C5' . 18838 1 268 . 1 1 20 20 A C2 C 13 153.57 0.1 . 1 . . . A 20 A C2 . 18838 1 269 . 1 1 20 20 A C8 C 13 139.41 0.1 . 1 . . . A 20 A C8 . 18838 1 270 . 1 1 21 21 C C1' C 13 93.58 0.1 . 1 . . . A 21 C C1' . 18838 1 271 . 1 1 21 21 C C2' C 13 75.42 0.1 . 1 . . . A 21 C C2' . 18838 1 272 . 1 1 21 21 C C3' C 13 71.91 0.1 . 1 . . . A 21 C C3' . 18838 1 273 . 1 1 21 21 C C4' C 13 81.76 0.1 . 1 . . . A 21 C C4' . 18838 1 274 . 1 1 21 21 C C5' C 13 64.49 0.1 . 1 . . . A 21 C C5' . 18838 1 275 . 1 1 21 21 C C5 C 13 97.02 0.1 . 1 . . . A 21 C C5 . 18838 1 276 . 1 1 21 21 C C6 C 13 140.72 0.1 . 1 . . . A 21 C C6 . 18838 1 277 . 1 1 22 22 C C1' C 13 94.23 0.1 . 1 . . . A 22 C C1' . 18838 1 278 . 1 1 22 22 C C2' C 13 75.52 0.1 . 1 . . . A 22 C C2' . 18838 1 279 . 1 1 22 22 C C3' C 13 71.96 0.1 . 1 . . . A 22 C C3' . 18838 1 280 . 1 1 22 22 C C4' C 13 81.83 0.1 . 1 . . . A 22 C C4' . 18838 1 281 . 1 1 22 22 C C5' C 13 65.05 0.1 . 1 . . . A 22 C C5' . 18838 1 282 . 1 1 22 22 C C5 C 13 97.59 0.1 . 1 . . . A 22 C C5 . 18838 1 283 . 1 1 22 22 C C6 C 13 141.41 0.1 . 1 . . . A 22 C C6 . 18838 1 284 . 1 1 23 23 C C1' C 13 92.81 0.1 . 1 . . . A 23 C C1' . 18838 1 285 . 1 1 23 23 C C2' C 13 77.45 0.1 . 1 . . . A 23 C C2' . 18838 1 286 . 1 1 23 23 C C3' C 13 69.62 0.1 . 1 . . . A 23 C C3' . 18838 1 287 . 1 1 23 23 C C4' C 13 83.42 0.1 . 1 . . . A 23 C C4' . 18838 1 288 . 1 1 23 23 C C5' C 13 64.82 0.1 . 1 . . . A 23 C C5' . 18838 1 289 . 1 1 23 23 C C5 C 13 97.99 0.1 . 1 . . . A 23 C C5 . 18838 1 290 . 1 1 23 23 C C6 C 13 141.82 0.1 . 1 . . . A 23 C C6 . 18838 1 stop_ save_