data_15858 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15858 _Entry.Title ; NMR solution structure of the exon/intron binding site 1 (EBS1/IBS1) of the group II intron Sc.ai5(gamma) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-07-04 _Entry.Accession_date 2008-07-04 _Entry.Last_release_date 2009-10-12 _Entry.Original_release_date 2009-10-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _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.Entry_ID 1 Daniela Kruschel . . . 15858 2 Roland Sigel . 'K. O.' . 15858 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 . 'not applicable' 'not applicable' . 15858 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID duplex . 15858 EBS1 . 15858 'exon binding site 1' . 15858 'group II intron' . 15858 IBS1 . 15858 'intron binding site 1' . 15858 NMR . 15858 ribozyme . 15858 'RNA 7-mer' . 15858 splicing . 15858 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15858 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 36 15858 '1H chemical shifts' 117 15858 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2009-10-12 2008-07-04 original author . 15858 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15856 'NMR data related to NMR solution structure of the d3'-hairpin including EBS1 of the group II intron Sc.ai5(gamma)' 15858 BMRB 15857 'NMR data related to NMR solution structure of the d3'-hairpin including EBS1 and IBS1 of the group II intron Sc.ai5(gamma)' 15858 BMRB 15858 'NMR data related to NMR solution structure of the exon/intron binding site 1 (EBS1/IBS1) of the group II intron Sc.ai5(gamma)' 15858 BMRB 15859 'NMR data related to NMR solution structure of the d3'-stem closed by a GAAA tetraloop of the group II intron Sc.ai5(gamma)' 15858 BMRB 5962 'NMR data related to solution structure of domain 5 from the ai5(gamma) group II intron' 15858 BMRB 6756 'NMR data related to solution structure of domain 6 from the ai5(gamma)group II intron' 15858 PDB 1KXK 'Crystal Structure of a RNA Molecule Containing Domain 5 and 6 of the Yeast ai5g Group II Self-splicing Intron' 15858 PDB 1R2P 'Solution structure of domain 5 from the ai5(gamma) group II intron' 15858 PDB 2AHT 'Solution structure of domain 6 from the ai5(gamma)group II intron' 15858 PDB 2K63 'NMR solution structure of the d3'-hairpin including the exon binding site 1 (EBS1) of the group II intron Sc.ai5(gamma)' 15858 PDB 2K64 'NMR solution structure of the d3'-hairpin including EBS1 and IBS1 of the group II intron Sc.ai5(gamma)' 15858 PDB 2K65 'BMRB Entry Tracking System' 15858 PDB 2K66 'NMR solution structure of the d3'-stem closed by a GAAA tetraloop of the group II intron Sc.ai5(gamma)' 15858 PDB 3BWP 'Crystal structure of a self-spliced group II intron' 15858 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15858 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution structure of the 5'-splice site of a group II intron ribozyme' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Daniela Kruschel . . . 15858 1 2 Roland Sigel . 'K. O.' . 15858 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15858 _Assembly.ID 1 _Assembly.Name 29-MER _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 (7A-MER)' 1 $RNA_(7A-MER) A . yes native no no . . . 15858 1 2 'RNA (7B-MER)' 2 $RNA_(7B-MER) B . yes native no no . . . 15858 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_(7A-MER) _Entity.Sf_category entity _Entity.Sf_framecode RNA_(7A-MER) _Entity.Entry_ID 15858 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_(7A-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 GGCACUG _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 7 _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 'A15C, A17C' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 13 G . 15858 1 2 14 G . 15858 1 3 15 C . 15858 1 4 16 A . 15858 1 5 17 C . 15858 1 6 18 U . 15858 1 7 19 G . 15858 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 15858 1 . G 2 2 15858 1 . C 3 3 15858 1 . A 4 4 15858 1 . C 5 5 15858 1 . U 6 6 15858 1 . G 7 7 15858 1 stop_ save_ save_RNA_(7B-MER) _Entity.Sf_category entity _Entity.Sf_framecode RNA_(7B-MER) _Entity.Entry_ID 15858 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name RNA_(7B-MER) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CAGUGUC _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 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation U61G,U63G _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 59 C . 15858 2 2 60 A . 15858 2 3 61 G . 15858 2 4 62 U . 15858 2 5 63 G . 15858 2 6 64 U . 15858 2 7 65 C . 15858 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . C 1 1 15858 2 . A 2 2 15858 2 . G 3 3 15858 2 . U 4 4 15858 2 . G 5 5 15858 2 . U 6 6 15858 2 . C 7 7 15858 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15858 _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 $RNA_(7A-MER) . 4932 organism . 'Saccharomyces cerevisiae' 'Baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 15858 1 2 2 $RNA_(7B-MER) . 4932 organism . 'Saccharomyces cerevisiae' 'Baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 15858 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 15858 _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 $RNA_(7A-MER) . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15858 1 2 2 $RNA_(7B-MER) . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15858 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15858 _Sample.ID 1 _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 'RNA (7A-MER)' 'natural abundance' . . 1 $RNA_(7A-MER) . . 0.8-0.9 . . mM . . . . 15858 1 2 'RNA (7B-MER)' 'natural abundance' . . 2 $RNA_(7B-MER) . . 0.8-0.9 . . mM . . . . 15858 1 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 15858 1 4 EDTA 'natural abundance' . . . . . . 10 . . uM . . . . 15858 1 5 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 15858 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15858 _Sample.ID 2 _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 'RNA (7A-MER)' 'natural abundance' . . 1 $RNA_(7A-MER) . . 0.9 . . mM . . . . 15858 2 2 'RNA (7B-MER)' 'natural abundance' . . 2 $RNA_(7B-MER) . . 0.9 . . mM . . . . 15858 2 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 15858 2 4 EDTA 'natural abundance' . . . . . . 10 . . uM . . . . 15858 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15858 2 6 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 15858 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15858 _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' 100 . mM 15858 1 pD 6.7 . pH 15858 1 pressure 1 . atm 15858 1 temperature 288 . K 15858 1 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 15858 _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' 100 . mM 15858 2 pD 6.7 . pH 15858 2 pressure 1 . atm 15858 2 temperature 293 . K 15858 2 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 15858 _Sample_condition_list.ID 3 _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' 100 . mM 15858 3 pD 6.7 . pH 15858 3 pressure 1 . atm 15858 3 temperature 298 . K 15858 3 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 15858 _Sample_condition_list.ID 4 _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' 100 . mM 15858 4 pH 6.3 . pH 15858 4 pressure 1 . atm 15858 4 temperature 278 . K 15858 4 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 15858 _Sample_condition_list.ID 5 _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' 100 . mM 15858 5 pD 6.7 . pH 15858 5 pressure 1 . atm 15858 5 temperature 288 . K 15858 5 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15858 _Software.ID 1 _Software.Name TOPSPIN _Software.Version '1.3, 2.0, 2.1' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15858 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15858 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15858 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15858 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15858 2 'data analysis' 15858 2 'peak picking' 15858 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 15858 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 15858 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15858 3 stop_ save_ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 15858 _Software.ID 4 _Software.Name CNSSOLVE _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15858 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15858 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15858 _Software.ID 5 _Software.Name 'X-PLOR NIH' _Software.Version 2.16 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15858 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15858 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 15858 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with a CRYO TXI (1H; 13C; 15N) with an actively shielded z-gradient coil' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15858 _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 . 700 'equipped with a CRYO TXI (1H; 13C; 15N) with an actively shielded z-gradient coil' . . 15858 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 15858 _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 . . . . . . . . . . . . . . . . 15858 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15858 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 4 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15858 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 5 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15858 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 15858 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15858 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15858 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 15858 _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' . . . 15858 1 4 '2D 1H-13C HSQC' . . . 15858 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 12.301 0.005 . 1 . . . . 13 G H1 . 15858 1 2 . 1 1 1 1 G H1' H 1 5.284 0.005 . 1 . . . . 13 G H1' . 15858 1 3 . 1 1 1 1 G H2' H 1 4.240 0.005 . 1 . . . . 13 G H2' . 15858 1 4 . 1 1 1 1 G H3' H 1 4.417 0.005 . 1 . . . . 13 G H3' . 15858 1 5 . 1 1 1 1 G H4' H 1 4.005 0.005 . 1 . . . . 13 G H4' . 15858 1 6 . 1 1 1 1 G H5' H 1 3.628 0.005 . 1 . . . . 13 G H5' . 15858 1 7 . 1 1 1 1 G H5'' H 1 3.710 0.005 . 1 . . . . 13 G H5'' . 15858 1 8 . 1 1 1 1 G H8 H 1 7.667 0.005 . 1 . . . . 13 G H8 . 15858 1 9 . 1 1 1 1 G C8 C 13 137.41 0.05 . 1 . . . . 13 G C8 . 15858 1 10 . 1 1 2 2 G H1 H 1 11.393 0.005 . 1 . . . . 14 G H1 . 15858 1 11 . 1 1 2 2 G H1' H 1 5.645 0.005 . 1 . . . . 14 G H1' . 15858 1 12 . 1 1 2 2 G H2' H 1 4.457 0.005 . 1 . . . . 14 G H2' . 15858 1 13 . 1 1 2 2 G H3' H 1 4.389 0.005 . 1 . . . . 14 G H3' . 15858 1 14 . 1 1 2 2 G H4' H 1 4.283 0.005 . 1 . . . . 14 G H4' . 15858 1 15 . 1 1 2 2 G H8 H 1 7.232 0.005 . 1 . . . . 14 G H8 . 15858 1 16 . 1 1 2 2 G H21 H 1 7.521 0.005 . 1 . . . . 14 G H21 . 15858 1 17 . 1 1 2 2 G H22 H 1 6.053 0.005 . 1 . . . . 14 G H22 . 15858 1 18 . 1 1 2 2 G C1' C 13 90.05 0.05 . 1 . . . . 14 G C1' . 15858 1 19 . 1 1 2 2 G C8 C 13 134.17 0.05 . 1 . . . . 14 G C8 . 15858 1 20 . 1 1 3 3 C H1' H 1 5.278 0.005 . 1 . . . . 15 C H1' . 15858 1 21 . 1 1 3 3 C H2' H 1 4.206 0.005 . 1 . . . . 15 C H2' . 15858 1 22 . 1 1 3 3 C H3' H 1 4.403 0.005 . 1 . . . . 15 C H3' . 15858 1 23 . 1 1 3 3 C H4' H 1 4.373 0.005 . 1 . . . . 15 C H4' . 15858 1 24 . 1 1 3 3 C H5 H 1 5.308 0.005 . 1 . . . . 15 C H5 . 15858 1 25 . 1 1 3 3 C H5'' H 1 3.918 0.005 . 1 . . . . 15 C H5'' . 15858 1 26 . 1 1 3 3 C H6 H 1 7.533 0.005 . 1 . . . . 15 C H6 . 15858 1 27 . 1 1 3 3 C H41 H 1 8.069 0.005 . 1 . . . . 15 C H41 . 15858 1 28 . 1 1 3 3 C H42 H 1 6.679 0.005 . 1 . . . . 15 C H42 . 15858 1 29 . 1 1 3 3 C C1' C 13 90.54 0.05 . 1 . . . . 15 C C1' . 15858 1 30 . 1 1 3 3 C C5 C 13 95.44 0.05 . 1 . . . . 15 C C5 . 15858 1 31 . 1 1 3 3 C C6 C 13 137.35 0.05 . 1 . . . . 15 C C6 . 15858 1 32 . 1 1 4 4 A H1' H 1 5.732 0.005 . 1 . . . . 16 A H1' . 15858 1 33 . 1 1 4 4 A H2 H 1 7.209 0.005 . 1 . . . . 16 A H2 . 15858 1 34 . 1 1 4 4 A H2' H 1 4.375 0.005 . 1 . . . . 16 A H2' . 15858 1 35 . 1 1 4 4 A H3' H 1 4.494 0.005 . 1 . . . . 16 A H3' . 15858 1 36 . 1 1 4 4 A H4' H 1 4.300 0.005 . 1 . . . . 16 A H4' . 15858 1 37 . 1 1 4 4 A H5'' H 1 3.942 0.005 . 1 . . . . 16 A H5'' . 15858 1 38 . 1 1 4 4 A H8 H 1 7.840 0.005 . 1 . . . . 16 A H8 . 15858 1 39 . 1 1 4 4 A H61 H 1 7.705 0.005 . 1 . . . . 16 A H61 . 15858 1 40 . 1 1 4 4 A H62 H 1 6.056 0.005 . 1 . . . . 16 A H62 . 15858 1 41 . 1 1 4 4 A C1' C 13 90.08 0.05 . 1 . . . . 16 A C1' . 15858 1 42 . 1 1 4 4 A C2 C 13 150.58 0.05 . 1 . . . . 16 A C2 . 15858 1 43 . 1 1 4 4 A C8 C 13 136.41 0.05 . 1 . . . . 16 A C8 . 15858 1 44 . 1 1 5 5 C H1' H 1 5.205 0.005 . 1 . . . . 17 C H1' . 15858 1 45 . 1 1 5 5 C H2' H 1 4.022 0.005 . 1 . . . . 17 C H2' . 15858 1 46 . 1 1 5 5 C H3' H 1 4.194 0.005 . 1 . . . . 17 C H3' . 15858 1 47 . 1 1 5 5 C H4' H 1 4.178 0.005 . 1 . . . . 17 C H4' . 15858 1 48 . 1 1 5 5 C H5 H 1 5.035 0.005 . 1 . . . . 17 C H5 . 15858 1 49 . 1 1 5 5 C H5'' H 1 3.862 0.005 . 1 . . . . 17 C H5'' . 15858 1 50 . 1 1 5 5 C H6 H 1 7.374 0.005 . 1 . . . . 17 C H6 . 15858 1 51 . 1 1 5 5 C H41 H 1 8.037 0.005 . 1 . . . . 17 C H41 . 15858 1 52 . 1 1 5 5 C H42 H 1 6.767 0.005 . 1 . . . . 17 C H42 . 15858 1 53 . 1 1 5 5 C C1' C 13 90.72 0.05 . 1 . . . . 17 C C1' . 15858 1 54 . 1 1 5 5 C C5 C 13 94.32 0.05 . 1 . . . . 17 C C5 . 15858 1 55 . 1 1 5 5 C C6 C 13 137.91 0.05 . 1 . . . . 17 C C6 . 15858 1 56 . 1 1 6 6 U H1' H 1 5.322 0.005 . 1 . . . . 18 U H1' . 15858 1 57 . 1 1 6 6 U H2' H 1 4.191 0.005 . 1 . . . . 18 U H2' . 15858 1 58 . 1 1 6 6 U H3 H 1 13.569 0.005 . 1 . . . . 18 U H3 . 15858 1 59 . 1 1 6 6 U H3' H 1 4.347 0.005 . 1 . . . . 18 U H3' . 15858 1 60 . 1 1 6 6 U H4' H 1 4.336 0.005 . 1 . . . . 18 U H4' . 15858 1 61 . 1 1 6 6 U H5 H 1 5.153 0.005 . 1 . . . . 18 U H5 . 15858 1 62 . 1 1 6 6 U H5'' H 1 3.860 0.005 . 1 . . . . 18 U H5'' . 15858 1 63 . 1 1 6 6 U H6 H 1 7.606 0.005 . 1 . . . . 18 U H6 . 15858 1 64 . 1 1 6 6 U C1' C 13 90.69 0.05 . 1 . . . . 18 U C1' . 15858 1 65 . 1 1 6 6 U C5 C 13 101.02 0.05 . 1 . . . . 18 U C5 . 15858 1 66 . 1 1 6 6 U C6 C 13 138.54 0.05 . 1 . . . . 18 U C6 . 15858 1 67 . 1 1 7 7 G H1 H 1 12.222 0.005 . 1 . . . . 19 G H1 . 15858 1 68 . 1 1 7 7 G H1' H 1 5.677 0.005 . 1 . . . . 19 G H1' . 15858 1 69 . 1 1 7 7 G H2' H 1 3.865 0.005 . 1 . . . . 19 G H2' . 15858 1 70 . 1 1 7 7 G H3' H 1 4.122 0.005 . 1 . . . . 19 G H3' . 15858 1 71 . 1 1 7 7 G H4' H 1 4.049 0.005 . 1 . . . . 19 G H4' . 15858 1 72 . 1 1 7 7 G H8 H 1 7.509 0.005 . 1 . . . . 19 G H8 . 15858 1 73 . 1 1 7 7 G C1' C 13 88.3 0.05 . 1 . . . . 19 G C1' . 15858 1 74 . 1 1 7 7 G C8 C 13 134.81 0.05 . 1 . . . . 19 G C8 . 15858 1 75 . 2 2 1 1 C H1' H 1 5.231 0.005 . 1 . . . . 59 C H1' . 15858 1 76 . 2 2 1 1 C H2' H 1 4.349 0.005 . 1 . . . . 59 C H2' . 15858 1 77 . 2 2 1 1 C H3' H 1 4.094 0.005 . 1 . . . . 59 C H3' . 15858 1 78 . 2 2 1 1 C H4' H 1 4.368 0.005 . 1 . . . . 59 C H4' . 15858 1 79 . 2 2 1 1 C H5 H 1 5.762 0.005 . 1 . . . . 59 C H5 . 15858 1 80 . 2 2 1 1 C H5' H 1 3.813 0.005 . 1 . . . . 59 C H5' . 15858 1 81 . 2 2 1 1 C H5'' H 1 3.712 0.005 . 1 . . . . 59 C H5'' . 15858 1 82 . 2 2 1 1 C H6 H 1 7.869 0.005 . 1 . . . . 59 C H6 . 15858 1 83 . 2 2 1 1 C H41 H 1 8.038 0.005 . 1 . . . . 59 C H41 . 15858 1 84 . 2 2 1 1 C H42 H 1 6.896 0.005 . 1 . . . . 59 C H42 . 15858 1 85 . 2 2 1 1 C C1' C 13 90.74 0.05 . 1 . . . . 59 C C1' . 15858 1 86 . 2 2 1 1 C C5 C 13 95.09 0.05 . 1 . . . . 59 C C5 . 15858 1 87 . 2 2 1 1 C C6 C 13 141.71 0.05 . 1 . . . . 59 C C6 . 15858 1 88 . 2 2 2 2 A H1' H 1 5.793 0.005 . 1 . . . . 60 A H1' . 15858 1 89 . 2 2 2 2 A H2 H 1 7.041 0.005 . 1 . . . . 60 A H2 . 15858 1 90 . 2 2 2 2 A H2' H 1 4.582 0.005 . 1 . . . . 60 A H2' . 15858 1 91 . 2 2 2 2 A H3' H 1 4.290 0.005 . 1 . . . . 60 A H3' . 15858 1 92 . 2 2 2 2 A H4' H 1 4.341 0.005 . 1 . . . . 60 A H4' . 15858 1 93 . 2 2 2 2 A H5'' H 1 4.018 0.005 . 1 . . . . 60 A H5'' . 15858 1 94 . 2 2 2 2 A H8 H 1 8.013 0.005 . 1 . . . . 60 A H8 . 15858 1 95 . 2 2 2 2 A H62 H 1 6.183 0.005 . 1 . . . . 60 A H62 . 15858 1 96 . 2 2 2 2 A C1' C 13 90.02 0.05 . 1 . . . . 60 A C1' . 15858 1 97 . 2 2 2 2 A C2 C 13 150.03 0.05 . 1 . . . . 60 A C2 . 15858 1 98 . 2 2 2 2 A C8 C 13 138.03 0.05 . 1 . . . . 60 A C8 . 15858 1 99 . 2 2 3 3 G H1 H 1 13.141 0.005 . 1 . . . . 61 G H1 . 15858 1 100 . 2 2 3 3 G H1' H 1 5.399 0.005 . 1 . . . . 61 G H1' . 15858 1 101 . 2 2 3 3 G H2' H 1 4.167 0.005 . 1 . . . . 61 G H2' . 15858 1 102 . 2 2 3 3 G H3' H 1 4.265 0.005 . 1 . . . . 61 G H3' . 15858 1 103 . 2 2 3 3 G H4' H 1 4.252 0.005 . 1 . . . . 61 G H4' . 15858 1 104 . 2 2 3 3 G H5'' H 1 3.908 0.005 . 1 . . . . 61 G H5'' . 15858 1 105 . 2 2 3 3 G H8 H 1 7.075 0.005 . 1 . . . . 61 G H8 . 15858 1 106 . 2 2 3 3 G H21 H 1 8.069 0.005 . 1 . . . . 61 G H21 . 15858 1 107 . 2 2 3 3 G H22 H 1 5.934 0.005 . 1 . . . . 61 G H22 . 15858 1 108 . 2 2 3 3 G C1' C 13 90.07 0.05 . 1 . . . . 61 G C1' . 15858 1 109 . 2 2 3 3 G C8 C 13 133.64 0.05 . 1 . . . . 61 G C8 . 15858 1 110 . 2 2 4 4 U H1' H 1 5.315 0.005 . 1 . . . . 62 U H1' . 15858 1 111 . 2 2 4 4 U H2' H 1 4.469 0.005 . 1 . . . . 62 U H2' . 15858 1 112 . 2 2 4 4 U H3 H 1 13.366 0.005 . 1 . . . . 62 U H3 . 15858 1 113 . 2 2 4 4 U H3' H 1 4.329 0.005 . 1 . . . . 62 U H3' . 15858 1 114 . 2 2 4 4 U H4' H 1 4.229 0.005 . 1 . . . . 62 U H4' . 15858 1 115 . 2 2 4 4 U H5 H 1 4.858 0.005 . 1 . . . . 62 U H5 . 15858 1 116 . 2 2 4 4 U H5'' H 1 3.880 0.005 . 1 . . . . 62 U H5'' . 15858 1 117 . 2 2 4 4 U H6 H 1 7.474 0.005 . 1 . . . . 62 U H6 . 15858 1 118 . 2 2 4 4 U C1' C 13 90.46 0.05 . 1 . . . . 62 U C1' . 15858 1 119 . 2 2 4 4 U C5 C 13 100.51 0.05 . 1 . . . . 62 U C5 . 15858 1 120 . 2 2 4 4 U C6 C 13 138.14 0.05 . 1 . . . . 62 U C6 . 15858 1 121 . 2 2 5 5 G H1 H 1 12.472 0.005 . 1 . . . . 63 G H1 . 15858 1 122 . 2 2 5 5 G H1' H 1 5.590 0.005 . 1 . . . . 63 G H1' . 15858 1 123 . 2 2 5 5 G H2' H 1 4.449 0.005 . 1 . . . . 63 G H2' . 15858 1 124 . 2 2 5 5 G H3' H 1 4.249 0.005 . 1 . . . . 63 G H3' . 15858 1 125 . 2 2 5 5 G H4' H 1 4.300 0.005 . 1 . . . . 63 G H4' . 15858 1 126 . 2 2 5 5 G H5' H 1 3.928 0.005 . 1 . . . . 63 G H5' . 15858 1 127 . 2 2 5 5 G H5'' H 1 3.871 0.005 . 1 . . . . 63 G H5'' . 15858 1 128 . 2 2 5 5 G H8 H 1 7.419 0.005 . 1 . . . . 63 G H8 . 15858 1 129 . 2 2 5 5 G H21 H 1 7.587 0.005 . 1 . . . . 63 G H21 . 15858 1 130 . 2 2 5 5 G H22 H 1 5.792 0.005 . 1 . . . . 63 G H22 . 15858 1 131 . 2 2 5 5 G C1' C 13 87.97 0.05 . 1 . . . . 63 G C1' . 15858 1 132 . 2 2 5 5 G C8 C 13 133.14 0.05 . 1 . . . . 63 G C8 . 15858 1 133 . 2 2 6 6 U H1' H 1 5.640 0.005 . 1 . . . . 64 U H1' . 15858 1 134 . 2 2 6 6 U H2' H 1 3.900 0.005 . 1 . . . . 64 U H2' . 15858 1 135 . 2 2 6 6 U H3 H 1 11.992 0.005 . 1 . . . . 64 U H3 . 15858 1 136 . 2 2 6 6 U H3' H 1 4.009 0.005 . 1 . . . . 64 U H3' . 15858 1 137 . 2 2 6 6 U H4' H 1 3.809 0.005 . 1 . . . . 64 U H4' . 15858 1 138 . 2 2 6 6 U H5 H 1 5.227 0.005 . 1 . . . . 64 U H5 . 15858 1 139 . 2 2 6 6 U H6 H 1 7.626 0.005 . 1 . . . . 64 U H6 . 15858 1 140 . 2 2 6 6 U C1' C 13 91.02 0.05 . 1 . . . . 64 U C1' . 15858 1 141 . 2 2 6 6 U C5 C 13 101.47 0.05 . 1 . . . . 64 U C5 . 15858 1 142 . 2 2 6 6 U C6 C 13 137.88 0.05 . 1 . . . . 64 U C6 . 15858 1 143 . 2 2 7 7 C H1' H 1 5.512 0.005 . 1 . . . . 65 C H1' . 15858 1 144 . 2 2 7 7 C H2' H 1 4.338 0.005 . 1 . . . . 65 C H2' . 15858 1 145 . 2 2 7 7 C H3' H 1 4.323 0.005 . 1 . . . . 65 C H3' . 15858 1 146 . 2 2 7 7 C H4' H 1 3.865 0.005 . 1 . . . . 65 C H4' . 15858 1 147 . 2 2 7 7 C H5 H 1 5.477 0.005 . 1 . . . . 65 C H5 . 15858 1 148 . 2 2 7 7 C H6 H 1 7.627 0.005 . 1 . . . . 65 C H6 . 15858 1 149 . 2 2 7 7 C H41 H 1 8.038 0.005 . 1 . . . . 65 C H41 . 15858 1 150 . 2 2 7 7 C H42 H 1 6.741 0.005 . 1 . . . . 65 C H42 . 15858 1 151 . 2 2 7 7 C C1' C 13 90.23 0.05 . 1 . . . . 65 C C1' . 15858 1 152 . 2 2 7 7 C C5 C 13 94.74 0.05 . 1 . . . . 65 C C5 . 15858 1 153 . 2 2 7 7 C C6 C 13 140.08 0.05 . 1 . . . . 65 C C6 . 15858 1 stop_ save_