data_17406 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17406 _Entry.Title ; Structure of a 4X4 Nucleotide RNA Internal Loop from an R2 Retrotransposon ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-01-11 _Entry.Accession_date 2011-01-11 _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 . _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 Yelena Lerman . V. . 17406 2 Scott Kennedy . D. . 17406 3 Douglas Turner . H. . 17406 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' . 17406 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 3RRs . 17406 'internal loop' . 17406 retrotransposon . 17406 'RNA motif' . 17406 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17406 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 24 17406 '15N chemical shifts' 8 17406 '1H chemical shifts' 156 17406 '31P chemical shifts' 20 17406 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 . . 2012-03-09 2011-01-11 update BMRB 'update entry citation' 17406 1 . . 2011-08-17 2011-01-11 original author 'original release' 17406 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L8F 'BMRB Entry Tracking System' 17406 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17406 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21778280 _Citation.Full_citation . _Citation.Title 'NMR structure of a 4 x 4 nucleotide RNA internal loop from an R2 retrotransposon: identification of a three purine-purine sheared pair motif and comparison to MC-SYM predictions.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev RNA _Citation.Journal_name_full 'RNA (New York, N.Y.)' _Citation.Journal_volume 17 _Citation.Journal_issue 9 _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 1664 _Citation.Page_last 1677 _Citation.Year 2011 _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 Yelena Lerman . V. . 17406 1 2 Scott Kennedy . D. . 17406 1 3 Neelaabh Shankar . . . 17406 1 4 Marc Parisien . . . 17406 1 5 Francois Major . . . 17406 1 6 Douglas Turner . H. . 17406 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17406 _Assembly.ID 1 _Assembly.Name 5'-R(*GP*UP*GP*AP*AP*GP*CP*CP*CP*GP*U)-3' _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 (5'-R(*GP*UP*GP*AP*AP*GP*CP*CP*CP*GP*U)-3')' 1 $RNA_(5'-R(*GP*UP*GP*AP*AP*GP*CP*CP*CP*GP*U)-3') B . yes native no no . . . 17406 1 2 'RNA (5'-R(*CP*GP*GP*AP*GP*GP*AP*CP*AP*CP*U)-3')' 2 $RNA_(5'-R(*CP*GP*GP*AP*GP*GP*AP*CP*AP*CP*U)-3') A . yes native no no . . . 17406 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_(5'-R(*GP*UP*GP*AP*AP*GP*CP*CP*CP*GP*U)-3') _Entity.Sf_category entity _Entity.Sf_framecode RNA_(5'-R(*GP*UP*GP*AP*AP*GP*CP*CP*CP*GP*U)-3') _Entity.Entry_ID 17406 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_(5'-R(*GP*UP*GP*AP*AP*GP*CP*CP*CP*GP*U)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GUGAAGCCCGU _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3522.178 _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 . G . 17406 1 2 . U . 17406 1 3 . G . 17406 1 4 . A . 17406 1 5 . A . 17406 1 6 . G . 17406 1 7 . C . 17406 1 8 . C . 17406 1 9 . C . 17406 1 10 . G . 17406 1 11 . U . 17406 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 17406 1 . U 2 2 17406 1 . G 3 3 17406 1 . A 4 4 17406 1 . A 5 5 17406 1 . G 6 6 17406 1 . C 7 7 17406 1 . C 8 8 17406 1 . C 9 9 17406 1 . G 10 10 17406 1 . U 11 11 17406 1 stop_ save_ save_RNA_(5'-R(*CP*GP*GP*AP*GP*GP*AP*CP*AP*CP*U)-3') _Entity.Sf_category entity _Entity.Sf_framecode RNA_(5'-R(*CP*GP*GP*AP*GP*GP*AP*CP*AP*CP*U)-3') _Entity.Entry_ID 17406 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name RNA_(5'-R(*CP*GP*GP*AP*GP*GP*AP*CP*AP*CP*U)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CGGAGGACACU _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3545.218 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . C . 17406 2 2 . G . 17406 2 3 . G . 17406 2 4 . A . 17406 2 5 . G . 17406 2 6 . G . 17406 2 7 . A . 17406 2 8 . C . 17406 2 9 . A . 17406 2 10 . C . 17406 2 11 . U . 17406 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 17406 2 . G 2 2 17406 2 . G 3 3 17406 2 . A 4 4 17406 2 . G 5 5 17406 2 . G 6 6 17406 2 . A 7 7 17406 2 . C 8 8 17406 2 . A 9 9 17406 2 . C 10 10 17406 2 . U 11 11 17406 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 17406 _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_(5'-R(*GP*UP*GP*AP*AP*GP*CP*CP*CP*GP*U)-3') . 7091 organism . 'Bombyx mori' silkworm . . Eukaryota Metazoa Bombyx mori . . . . . . . . . . . . . . . . . . . . . 17406 1 2 2 $RNA_(5'-R(*CP*GP*GP*AP*GP*GP*AP*CP*AP*CP*U)-3') . 7091 organism . 'Bombyx mori' silkworm . . Eukaryota Metazoa Bombyx mori . . . . . . . . . . . . . . . . . . . . . 17406 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 17406 _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_(5'-R(*GP*UP*GP*AP*AP*GP*CP*CP*CP*GP*U)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17406 1 2 2 $RNA_(5'-R(*CP*GP*GP*AP*GP*GP*AP*CP*AP*CP*U)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17406 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17406 _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 'RNA (5'-R(*GP*UP*GP*AP*AP*GP*CP*CP*CP*GP*U)-3')' 'natural abundance' . . 1 $RNA_(5'-R(*GP*UP*GP*AP*AP*GP*CP*CP*CP*GP*U)-3') . . 1.5 . . mM . . . . 17406 1 2 'RNA (5'-R(*CP*GP*GP*AP*GP*GP*AP*CP*AP*CP*U)-3')' 'natural abundance' . . 2 $RNA_(5'-R(*CP*GP*GP*AP*GP*GP*AP*CP*AP*CP*U)-3') . . 1.5 . . mM . . . . 17406 1 3 'sodium chloride' 'natural abundance' . . . . . . 80 . . mM . . . . 17406 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17406 1 5 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 17406 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17406 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17406 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17406 _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 'RNA (5'-R(*GP*UP*GP*AP*AP*GP*CP*CP*CP*GP*U)-3')' 'natural abundance' . . 1 $RNA_(5'-R(*GP*UP*GP*AP*AP*GP*CP*CP*CP*GP*U)-3') . . 1.5 . . mM . . . . 17406 2 2 'RNA (5'-R(*CP*GP*GP*AP*GP*GP*AP*CP*AP*CP*U)-3')' 'natural abundance' . . 2 $RNA_(5'-R(*CP*GP*GP*AP*GP*GP*AP*CP*AP*CP*U)-3') . . 1.5 . . mM . . . . 17406 2 3 'sodium chloride' 'natural abundance' . . . . . . 80 . . mM . . . . 17406 2 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17406 2 5 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 17406 2 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17406 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 17406 _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' 0.1 . M 17406 1 pH 6.5 . pH 17406 1 pressure 1 . atm 17406 1 temperature 273 . K 17406 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 17406 _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' 0.1 . M 17406 2 pH 5 . pH 17406 2 pressure 1 . atm 17406 2 temperature 273 . K 17406 2 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 17406 _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' 0.1 . M 17406 3 pH 6.5 . pH 17406 3 pressure 1 . atm 17406 3 temperature 293 . K 17406 3 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17406 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17406 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17406 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17406 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17406 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17406 2 'data analysis' 17406 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17406 _Software.ID 3 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 17406 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17406 3 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 17406 _Software.ID 4 _Software.Name VNMR _Software.Version 6.1C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17406 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17406 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17406 _Software.ID 5 _Software.Name CNS _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' . . 17406 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17406 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 17406 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17406 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 17406 _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 Varian INOVA . 500 . . . 17406 1 2 spectrometer_2 Varian INOVA . 600 . . . 17406 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 17406 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17406 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17406 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17406 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17406 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17406 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17406 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17406 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17406 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17406 1 10 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17406 1 11 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17406 1 12 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17406 1 13 '2D 31P-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17406 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 17406 _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 na indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 17406 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 17406 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 17406 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.40480721 . . . 1 $entry_citation . . 1 $entry_citation 17406 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 17406 _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-15N HSQC' . . . 17406 1 4 '2D 1H-13C HSQC' . . . 17406 1 5 '2D 1H-1H NOESY' . . . 17406 1 8 '2D 1H-1H NOESY' . . . 17406 1 10 '2D 1H-1H TOCSY' . . . 17406 1 13 '2D 31P-1H COSY' . . . 17406 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 13.191 0.004 . 1 . . . B 1 G H1 8 17406 1 2 . 1 1 1 1 G H1' H 1 5.839 0.004 . 1 . . . B 1 G H1' 7 17406 1 3 . 1 1 1 1 G H2' H 1 4.780 0.004 . 1 . . . B 1 G H2' 7 17406 1 4 . 1 1 1 1 G H3' H 1 4.499 0.004 . 1 . . . B 1 G H3' 7 17406 1 5 . 1 1 1 1 G H4' H 1 4.422 0.004 . 1 . . . B 1 G H4' 3 17406 1 6 . 1 1 1 1 G H8 H 1 8.081 0.004 . 1 . . . B 1 G H8 7 17406 1 7 . 1 1 1 1 G H21 H 1 8.632 0.004 . 2 . . . B 1 G H21 3 17406 1 8 . 1 1 1 1 G H22 H 1 6.598 0.004 . 2 . . . B 1 G H22 3 17406 1 9 . 1 1 1 1 G C8 C 13 139.186 0.020 . 1 . . . B 1 G C8 1 17406 1 10 . 1 1 2 2 U H1' H 1 5.610 0.004 . 1 . . . B 2 U H1' 8 17406 1 11 . 1 1 2 2 U H2' H 1 4.677 0.004 . 1 . . . B 2 U H2' 6 17406 1 12 . 1 1 2 2 U H3 H 1 13.508 0.004 . 1 . . . B 2 U H3 7 17406 1 13 . 1 1 2 2 U H3' H 1 4.636 0.004 . 1 . . . B 2 U H3' 5 17406 1 14 . 1 1 2 2 U H4' H 1 4.495 0.004 . 1 . . . B 2 U H4' 3 17406 1 15 . 1 1 2 2 U H5 H 1 5.059 0.004 . 1 . . . B 2 U H5 5 17406 1 16 . 1 1 2 2 U H6 H 1 7.876 0.004 . 1 . . . B 2 U H6 11 17406 1 17 . 1 1 2 2 U C6 C 13 142.208 0.020 . 1 . . . B 2 U C6 1 17406 1 18 . 1 1 2 2 U P P 31 -1.222 0.020 . 1 . . . B 2 U P 1 17406 1 19 . 1 1 3 3 G H1 H 1 12.401 0.004 . 1 . . . B 3 G H1 9 17406 1 20 . 1 1 3 3 G H1' H 1 5.841 0.004 . 1 . . . B 3 G H1' 10 17406 1 21 . 1 1 3 3 G H2' H 1 4.946 0.004 . 1 . . . B 3 G H2' 8 17406 1 22 . 1 1 3 3 G H3' H 1 4.511 0.004 . 1 . . . B 3 G H3' 6 17406 1 23 . 1 1 3 3 G H4' H 1 4.548 0.004 . 1 . . . B 3 G H4' 7 17406 1 24 . 1 1 3 3 G H8 H 1 7.570 0.004 . 1 . . . B 3 G H8 9 17406 1 25 . 1 1 3 3 G H21 H 1 8.190 0.004 . 2 . . . B 3 G H21 2 17406 1 26 . 1 1 3 3 G H22 H 1 6.175 0.004 . 2 . . . B 3 G H22 2 17406 1 27 . 1 1 3 3 G C8 C 13 136.342 0.020 . 1 . . . B 3 G C8 1 17406 1 28 . 1 1 3 3 G P P 31 -0.470 0.020 . 1 . . . B 3 G P 1 17406 1 29 . 1 1 4 4 A H1' H 1 5.476 0.004 . 1 . . . B 4 A H1' 8 17406 1 30 . 1 1 4 4 A H2 H 1 9.385 0.004 . 1 . . . B 4 A H2 4 17406 1 31 . 1 1 4 4 A H2' H 1 4.434 0.004 . 1 . . . B 4 A H2' 5 17406 1 32 . 1 1 4 4 A H3' H 1 4.874 0.004 . 1 . . . B 4 A H3' 8 17406 1 33 . 1 1 4 4 A H4' H 1 4.618 0.004 . 1 . . . B 4 A H4' 5 17406 1 34 . 1 1 4 4 A H8 H 1 8.104 0.004 . 1 . . . B 4 A H8 9 17406 1 35 . 1 1 4 4 A C8 C 13 139.980 0.020 . 1 . . . B 4 A C8 1 17406 1 36 . 1 1 4 4 A P P 31 -0.754 0.020 . 1 . . . B 4 A P 1 17406 1 37 . 1 1 5 5 A H1' H 1 5.665 0.004 . 1 . . . B 5 A H1' 8 17406 1 38 . 1 1 5 5 A H2 H 1 7.136 0.004 . 1 . . . B 5 A H2 4 17406 1 39 . 1 1 5 5 A H2' H 1 4.543 0.004 . 1 . . . B 5 A H2' 4 17406 1 40 . 1 1 5 5 A H3' H 1 4.798 0.004 . 1 . . . B 5 A H3' 3 17406 1 41 . 1 1 5 5 A H4' H 1 4.589 0.004 . 1 . . . B 5 A H4' 3 17406 1 42 . 1 1 5 5 A H8 H 1 8.583 0.004 . 1 . . . B 5 A H8 4 17406 1 43 . 1 1 5 5 A C2 C 13 152.542 0.020 . 1 . . . B 5 A C2 1 17406 1 44 . 1 1 5 5 A C8 C 13 142.382 0.020 . 1 . . . B 5 A C8 1 17406 1 45 . 1 1 5 5 A P P 31 -1.869 0.020 . 1 . . . B 5 A P 2 17406 1 46 . 1 1 6 6 G H1 H 1 10.803 0.004 . 1 . . . B 6 G H1 2 17406 1 47 . 1 1 6 6 G H1' H 1 5.862 0.004 . 1 . . . B 6 G H1' 8 17406 1 48 . 1 1 6 6 G H2' H 1 4.645 0.004 . 1 . . . B 6 G H2' 5 17406 1 49 . 1 1 6 6 G H3' H 1 4.561 0.004 . 1 . . . B 6 G H3' 5 17406 1 50 . 1 1 6 6 G H4' H 1 4.504 0.004 . 1 . . . B 6 G H4' 2 17406 1 51 . 1 1 6 6 G H8 H 1 7.688 0.004 . 1 . . . B 6 G H8 7 17406 1 52 . 1 1 6 6 G H21 H 1 6.581 0.004 . 2 . . . B 6 G H21 1 17406 1 53 . 1 1 6 6 G H22 H 1 6.581 0.004 . 2 . . . B 6 G H22 1 17406 1 54 . 1 1 6 6 G C8 C 13 136.984 0.020 . 1 . . . B 6 G C8 1 17406 1 55 . 1 1 6 6 G P P 31 -1.259 0.020 . 1 . . . B 6 G P 1 17406 1 56 . 1 1 7 7 C H1' H 1 5.415 0.004 . 1 . . . B 7 C H1' 6 17406 1 57 . 1 1 7 7 C H2' H 1 4.212 0.004 . 1 . . . B 7 C H2' 8 17406 1 58 . 1 1 7 7 C H3' H 1 4.367 0.004 . 1 . . . B 7 C H3' 7 17406 1 59 . 1 1 7 7 C H4' H 1 4.389 0.004 . 1 . . . B 7 C H4' 4 17406 1 60 . 1 1 7 7 C H5 H 1 5.528 0.004 . 1 . . . B 7 C H5 9 17406 1 61 . 1 1 7 7 C H6 H 1 7.472 0.004 . 1 . . . B 7 C H6 13 17406 1 62 . 1 1 7 7 C H41 H 1 8.230 0.004 . 2 . . . B 7 C H41 2 17406 1 63 . 1 1 7 7 C H42 H 1 7.245 0.004 . 2 . . . B 7 C H42 2 17406 1 64 . 1 1 7 7 C C6 C 13 139.342 0.020 . 1 . . . B 7 C C6 1 17406 1 65 . 1 1 7 7 C P P 31 -1.049 0.020 . 1 . . . B 7 C P 1 17406 1 66 . 1 1 8 8 C H1' H 1 5.587 0.004 . 1 . . . B 8 C H1' 10 17406 1 67 . 1 1 8 8 C H2' H 1 4.311 0.004 . 1 . . . B 8 C H2' 5 17406 1 68 . 1 1 8 8 C H3' H 1 4.476 0.004 . 1 . . . B 8 C H3' 5 17406 1 69 . 1 1 8 8 C H4' H 1 4.386 0.004 . 1 . . . B 8 C H4' 2 17406 1 70 . 1 1 8 8 C H5 H 1 5.721 0.004 . 1 . . . B 8 C H5 9 17406 1 71 . 1 1 8 8 C H6 H 1 7.698 0.004 . 1 . . . B 8 C H6 14 17406 1 72 . 1 1 8 8 C H41 H 1 8.486 0.004 . 2 . . . B 8 C H41 5 17406 1 73 . 1 1 8 8 C H42 H 1 7.181 0.004 . 2 . . . B 8 C H42 3 17406 1 74 . 1 1 8 8 C P P 31 -0.969 0.020 . 1 . . . B 8 C P 1 17406 1 75 . 1 1 9 9 C H1' H 1 5.423 0.004 . 1 . . . B 9 C H1' 6 17406 1 76 . 1 1 9 9 C H2' H 1 4.414 0.004 . 1 . . . B 9 C H2' 6 17406 1 77 . 1 1 9 9 C H3' H 1 4.508 0.004 . 1 . . . B 9 C H3' 6 17406 1 78 . 1 1 9 9 C H4' H 1 4.380 0.004 . 1 . . . B 9 C H4' 2 17406 1 79 . 1 1 9 9 C H5 H 1 5.500 0.004 . 1 . . . B 9 C H5 7 17406 1 80 . 1 1 9 9 C H6 H 1 7.733 0.004 . 1 . . . B 9 C H6 10 17406 1 81 . 1 1 9 9 C H41 H 1 8.216 0.004 . 2 . . . B 9 C H41 3 17406 1 82 . 1 1 9 9 C H42 H 1 6.894 0.004 . 2 . . . B 9 C H42 3 17406 1 83 . 1 1 9 9 C P P 31 -1.101 0.020 . 1 . . . B 9 C P 1 17406 1 84 . 1 1 10 10 G H1' H 1 5.709 0.004 . 1 . . . B 10 G H1' 8 17406 1 85 . 1 1 10 10 G H2' H 1 4.327 0.004 . 1 . . . B 10 G H2' 10 17406 1 86 . 1 1 10 10 G H3' H 1 4.423 0.004 . 1 . . . B 10 G H3' 6 17406 1 87 . 1 1 10 10 G H4' H 1 4.385 0.004 . 1 . . . B 10 G H4' 5 17406 1 88 . 1 1 10 10 G H8 H 1 7.442 0.004 . 1 . . . B 10 G H8 10 17406 1 89 . 1 1 10 10 G C8 C 13 136.514 0.020 . 1 . . . B 10 G C8 1 17406 1 90 . 1 1 10 10 G P P 31 -0.750 0.020 . 1 . . . B 10 G P 1 17406 1 91 . 1 1 11 11 U H1' H 1 5.666 0.004 . 1 . . . B 11 U H1' 8 17406 1 92 . 1 1 11 11 U H2' H 1 4.020 0.004 . 1 . . . B 11 U H2' 9 17406 1 93 . 1 1 11 11 U H3' H 1 4.129 0.004 . 1 . . . B 11 U H3' 7 17406 1 94 . 1 1 11 11 U H4' H 1 4.155 0.004 . 1 . . . B 11 U H4' 6 17406 1 95 . 1 1 11 11 U H5 H 1 5.339 0.004 . 1 . . . B 11 U H5 5 17406 1 96 . 1 1 11 11 U H6 H 1 7.554 0.004 . 1 . . . B 11 U H6 16 17406 1 97 . 1 1 11 11 U C6 C 13 142.386 0.020 . 1 . . . B 11 U C6 1 17406 1 98 . 1 1 11 11 U P P 31 -0.911 0.020 . 1 . . . B 11 U P 2 17406 1 99 . 2 2 1 1 C H1' H 1 5.704 0.004 . 1 . . . B 12 C H1' 7 17406 1 100 . 2 2 1 1 C H2' H 1 4.680 0.004 . 1 . . . B 12 C H2' 5 17406 1 101 . 2 2 1 1 C H3' H 1 4.615 0.004 . 1 . . . B 12 C H3' 5 17406 1 102 . 2 2 1 1 C H4' H 1 4.401 0.004 . 1 . . . B 12 C H4' 5 17406 1 103 . 2 2 1 1 C H5 H 1 6.051 0.004 . 1 . . . B 12 C H5 7 17406 1 104 . 2 2 1 1 C H6 H 1 8.099 0.004 . 1 . . . B 12 C H6 12 17406 1 105 . 2 2 1 1 C C6 C 13 143.338 0.020 . 1 . . . B 12 C C6 1 17406 1 106 . 2 2 2 2 G H1 H 1 12.365 0.004 . 1 . . . B 13 G H1 7 17406 1 107 . 2 2 2 2 G H1' H 1 5.815 0.004 . 1 . . . B 13 G H1' 7 17406 1 108 . 2 2 2 2 G H2' H 1 4.686 0.004 . 1 . . . B 13 G H2' 5 17406 1 109 . 2 2 2 2 G H3' H 1 4.646 0.004 . 1 . . . B 13 G H3' 5 17406 1 110 . 2 2 2 2 G H4' H 1 4.558 0.004 . 1 . . . B 13 G H4' 3 17406 1 111 . 2 2 2 2 G H8 H 1 7.810 0.004 . 1 . . . B 13 G H8 6 17406 1 112 . 2 2 2 2 G H21 H 1 8.050 0.004 . 2 . . . B 13 G H21 2 17406 1 113 . 2 2 2 2 G H22 H 1 6.021 0.004 . 2 . . . B 13 G H22 2 17406 1 114 . 2 2 2 2 G C8 C 13 136.979 0.020 . 1 . . . B 13 G C8 1 17406 1 115 . 2 2 2 2 G P P 31 -0.630 0.020 . 1 . . . B 13 G P 1 17406 1 116 . 2 2 3 3 G H1 H 1 12.162 0.004 . 1 . . . B 14 G H1 9 17406 1 117 . 2 2 3 3 G H1' H 1 5.666 0.004 . 1 . . . B 14 G H1' 7 17406 1 118 . 2 2 3 3 G H2' H 1 4.545 0.004 . 1 . . . B 14 G H2' 4 17406 1 119 . 2 2 3 3 G H3' H 1 4.654 0.004 . 1 . . . B 14 G H3' 6 17406 1 120 . 2 2 3 3 G H4' H 1 4.468 0.004 . 1 . . . B 14 G H4' 2 17406 1 121 . 2 2 3 3 G H8 H 1 7.338 0.004 . 1 . . . B 14 G H8 7 17406 1 122 . 2 2 3 3 G C8 C 13 136.672 0.020 . 1 . . . B 14 G C8 1 17406 1 123 . 2 2 3 3 G P P 31 -1.271 0.020 . 1 . . . B 14 G P 1 17406 1 124 . 2 2 4 4 A H1' H 1 5.820 0.004 . 1 . . . B 15 A H1' 6 17406 1 125 . 2 2 4 4 A H2 H 1 7.868 0.004 . 1 . . . B 15 A H2 8 17406 1 126 . 2 2 4 4 A H2' H 1 4.533 0.004 . 1 . . . B 15 A H2' 4 17406 1 127 . 2 2 4 4 A H3' H 1 4.591 0.004 . 1 . . . B 15 A H3' 3 17406 1 128 . 2 2 4 4 A H8 H 1 7.769 0.004 . 1 . . . B 15 A H8 10 17406 1 129 . 2 2 4 4 A C2 C 13 155.826 0.020 . 1 . . . B 15 A C2 1 17406 1 130 . 2 2 4 4 A C8 C 13 138.681 0.020 . 1 . . . B 15 A C8 1 17406 1 131 . 2 2 4 4 A P P 31 -1.272 0.020 . 1 . . . B 15 A P 1 17406 1 132 . 2 2 5 5 G H1 H 1 11.065 0.004 . 1 . . . B 16 G H1 9 17406 1 133 . 2 2 5 5 G H1' H 1 5.131 0.004 . 1 . . . B 16 G H1' 11 17406 1 134 . 2 2 5 5 G H2' H 1 3.615 0.004 . 1 . . . B 16 G H2' 14 17406 1 135 . 2 2 5 5 G H3' H 1 4.423 0.004 . 1 . . . B 16 G H3' 8 17406 1 136 . 2 2 5 5 G H4' H 1 4.257 0.004 . 1 . . . B 16 G H4' 7 17406 1 137 . 2 2 5 5 G H8 H 1 7.281 0.004 . 1 . . . B 16 G H8 10 17406 1 138 . 2 2 5 5 G H21 H 1 6.223 0.004 . 2 . . . B 16 G H21 1 17406 1 139 . 2 2 5 5 G H22 H 1 6.223 0.004 . 2 . . . B 16 G H22 1 17406 1 140 . 2 2 5 5 G C8 C 13 136.136 0.020 . 1 . . . B 16 G C8 1 17406 1 141 . 2 2 5 5 G P P 31 -1.000 0.020 . 1 . . . B 16 G P 2 17406 1 142 . 2 2 6 6 G H1 H 1 10.587 0.004 . 1 . . . B 17 G H1 8 17406 1 143 . 2 2 6 6 G H1' H 1 5.798 0.004 . 1 . . . B 17 G H1' 12 17406 1 144 . 2 2 6 6 G H2' H 1 4.939 0.004 . 1 . . . B 17 G H2' 7 17406 1 145 . 2 2 6 6 G H3' H 1 5.065 0.004 . 1 . . . B 17 G H3' 11 17406 1 146 . 2 2 6 6 G H4' H 1 4.728 0.004 . 1 . . . B 17 G H4' 8 17406 1 147 . 2 2 6 6 G H8 H 1 8.141 0.004 . 1 . . . B 17 G H8 6 17406 1 148 . 2 2 6 6 G H21 H 1 9.380 0.004 . 2 . . . B 17 G H21 5 17406 1 149 . 2 2 6 6 G H22 H 1 5.436 0.004 . 2 . . . B 17 G H22 2 17406 1 150 . 2 2 6 6 G C8 C 13 139.715 0.020 . 1 . . . B 17 G C8 1 17406 1 151 . 2 2 6 6 G P P 31 -1.768 0.020 . 1 . . . B 17 G P 3 17406 1 152 . 2 2 7 7 A H1' H 1 5.621 0.004 . 1 . . . B 18 A H1' 11 17406 1 153 . 2 2 7 7 A H2 H 1 7.805 0.004 . 1 . . . B 18 A H2 4 17406 1 154 . 2 2 7 7 A H2' H 1 4.792 0.004 . 1 . . . B 18 A H2' 7 17406 1 155 . 2 2 7 7 A H3' H 1 4.547 0.004 . 1 . . . B 18 A H3' 10 17406 1 156 . 2 2 7 7 A H4' H 1 4.569 0.004 . 1 . . . B 18 A H4' 4 17406 1 157 . 2 2 7 7 A H8 H 1 8.192 0.004 . 1 . . . B 18 A H8 11 17406 1 158 . 2 2 7 7 A C2 C 13 153.542 0.020 . 1 . . . B 18 A C2 1 17406 1 159 . 2 2 7 7 A C8 C 13 141.296 0.020 . 1 . . . B 18 A C8 1 17406 1 160 . 2 2 7 7 A P P 31 2.426 0.020 . 1 . . . B 18 A P 2 17406 1 161 . 2 2 8 8 C H1' H 1 3.935 0.004 . 1 . . . B 19 C H1' 8 17406 1 162 . 2 2 8 8 C H2' H 1 4.313 0.004 . 1 . . . B 19 C H2' 6 17406 1 163 . 2 2 8 8 C H3' H 1 4.407 0.004 . 1 . . . B 19 C H3' 5 17406 1 164 . 2 2 8 8 C H4' H 1 4.238 0.004 . 1 . . . B 19 C H4' 3 17406 1 165 . 2 2 8 8 C H5 H 1 6.124 0.004 . 1 . . . B 19 C H5 12 17406 1 166 . 2 2 8 8 C H6 H 1 7.647 0.004 . 1 . . . B 19 C H6 13 17406 1 167 . 2 2 8 8 C H41 H 1 6.888 0.004 . 2 . . . B 19 C H41 4 17406 1 168 . 2 2 8 8 C H42 H 1 8.207 0.004 . 2 . . . B 19 C H42 3 17406 1 169 . 2 2 8 8 C C6 C 13 140.084 0.020 . 1 . . . B 19 C C6 1 17406 1 170 . 2 2 8 8 C P P 31 -1.375 0.020 . 1 . . . B 19 C P 2 17406 1 171 . 2 2 9 9 A H1' H 1 5.898 0.004 . 1 . . . B 20 A H1' 8 17406 1 172 . 2 2 9 9 A H2 H 1 7.384 0.004 . 1 . . . B 20 A H2 4 17406 1 173 . 2 2 9 9 A H2' H 1 4.495 0.004 . 1 . . . B 20 A H2' 6 17406 1 174 . 2 2 9 9 A H3' H 1 4.598 0.004 . 1 . . . B 20 A H3' 5 17406 1 175 . 2 2 9 9 A H4' H 1 4.449 0.004 . 1 . . . B 20 A H4' 2 17406 1 176 . 2 2 9 9 A H8 H 1 8.010 0.004 . 1 . . . B 20 A H8 6 17406 1 177 . 2 2 9 9 A H61 H 1 8.116 0.004 . 2 . . . B 20 A H61 2 17406 1 178 . 2 2 9 9 A H62 H 1 6.478 0.004 . 2 . . . B 20 A H62 2 17406 1 179 . 2 2 9 9 A C2 C 13 153.493 0.020 . 1 . . . B 20 A C2 1 17406 1 180 . 2 2 9 9 A C8 C 13 139.664 0.020 . 1 . . . B 20 A C8 1 17406 1 181 . 2 2 9 9 A P P 31 -1.041 0.020 . 1 . . . B 20 A P 1 17406 1 182 . 2 2 10 10 C H1' H 1 5.395 0.004 . 1 . . . B 21 C H1' 10 17406 1 183 . 2 2 10 10 C H2' H 1 4.182 0.004 . 1 . . . B 21 C H2' 7 17406 1 184 . 2 2 10 10 C H3' H 1 4.166 0.004 . 1 . . . B 21 C H3' 3 17406 1 185 . 2 2 10 10 C H4' H 1 4.343 0.004 . 1 . . . B 21 C H4' 3 17406 1 186 . 2 2 10 10 C H5 H 1 5.117 0.004 . 1 . . . B 21 C H5 7 17406 1 187 . 2 2 10 10 C H6 H 1 7.316 0.004 . 1 . . . B 21 C H6 11 17406 1 188 . 2 2 10 10 C H41 H 1 7.087 0.004 . 2 . . . B 21 C H41 5 17406 1 189 . 2 2 10 10 C H42 H 1 8.301 0.004 . 2 . . . B 21 C H42 5 17406 1 190 . 2 2 10 10 C C6 C 13 140.560 0.020 . 1 . . . B 21 C C6 1 17406 1 191 . 2 2 10 10 C P P 31 -1.001 0.020 . 1 . . . B 21 C P 1 17406 1 192 . 2 2 11 11 U H1' H 1 5.645 0.004 . 1 . . . B 22 U H1' 8 17406 1 193 . 2 2 11 11 U H2' H 1 3.913 0.004 . 1 . . . B 22 U H2' 6 17406 1 194 . 2 2 11 11 U H3 H 1 10.873 0.004 . 1 . . . B 22 U H3 8 17406 1 195 . 2 2 11 11 U H3' H 1 4.118 0.004 . 1 . . . B 22 U H3' 5 17406 1 196 . 2 2 11 11 U H4' H 1 4.102 0.004 . 1 . . . B 22 U H4' 3 17406 1 197 . 2 2 11 11 U H5 H 1 5.443 0.004 . 1 . . . B 22 U H5 6 17406 1 198 . 2 2 11 11 U H6 H 1 7.671 0.004 . 1 . . . B 22 U H6 10 17406 1 199 . 2 2 11 11 U C6 C 13 142.314 0.020 . 1 . . . B 22 U C6 1 17406 1 200 . 2 2 11 11 U P P 31 -0.830 0.020 . 1 . . . B 22 U P 1 17406 1 201 . 1 1 1 1 G N1 N 15 148.388 0.030 . 1 . . . B 1 G N1 1 17406 1 202 . 1 1 2 2 U N3 N 15 161.966 0.030 . 1 . . . B 2 U N3 1 17406 1 203 . 1 1 3 3 G N1 N 15 147.014 0.030 . 1 . . . B 3 G N1 1 17406 1 204 . 2 2 2 2 G N1 N 15 147.014 0.030 . 1 . . . B 13 G N1 1 17406 1 205 . 2 2 3 3 G N1 N 15 146.295 0.030 . 1 . . . B 14 G N1 1 17406 1 206 . 2 2 5 5 G N1 N 15 146.011 0.030 . 1 . . . B 16 G N1 1 17406 1 207 . 2 2 6 6 G N1 N 15 146.570 0.030 . 1 . . . B 17 G N1 1 17406 1 208 . 2 2 11 11 U N3 N 15 158.401 0.030 . 1 . . . B 22 U N3 1 17406 1 stop_ save_