data_17941 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17941 _Entry.Title ; the structure of subdomain IV-B from the CVB-3 IRES ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-09-15 _Entry.Accession_date 2011-09-15 _Entry.Last_release_date 2012-09-17 _Entry.Original_release_date 2012-09-17 _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 Yvonne Ihle . . . 17941 2 Roland Zell . . . 17941 3 Matthias Goerlach . . . 17941 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' . 17941 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Coxsackievirus B3' . 17941 hairpin . 17941 'Internal Ribosomal Entry Site' . 17941 RNA . 17941 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17941 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 179 17941 '15N chemical shifts' 47 17941 '1H chemical shifts' 243 17941 '31P chemical shifts' 2 17941 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 . . 2012-09-17 2011-09-15 original author . 17941 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LJJ 'BMRB Entry Tracking System' 17941 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17941 _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 'The Structure of Subdomain IV-B from the CVB-3 IRES' _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 Yvonne Ihle . . . 17941 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17941 _Assembly.ID 1 _Assembly.Name IV-B_RNA _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 IV-B_RNA 1 $IV-B_RNA A . yes native no no . . . 17941 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IV-B_RNA _Entity.Sf_category entity _Entity.Sf_framecode IV-B_RNA _Entity.Entry_ID 17941 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IV-B_RNA _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 ; GGCCUCAGCACUACCCCAGU GUAGGUC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 290-292 and 314-316 are non-native and were attached facilitating transcription and purification.' _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 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment 'subdomain IV-B of the CVB3 5'-NTR' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8600.216 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . GB M88483.1 . 'Coxsackievirus B3 mRNA' . . . . . . . . . . . . . . 17941 1 stop_ 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 1 290 G . 17941 1 2 291 G . 17941 1 3 292 C . 17941 1 4 293 C . 17941 1 5 294 U . 17941 1 6 295 C . 17941 1 7 296 A . 17941 1 8 297 G . 17941 1 9 298 C . 17941 1 10 299 A . 17941 1 11 300 C . 17941 1 12 301 U . 17941 1 13 302 A . 17941 1 14 303 C . 17941 1 15 304 C . 17941 1 16 305 C . 17941 1 17 306 C . 17941 1 18 307 A . 17941 1 19 308 G . 17941 1 20 309 U . 17941 1 21 310 G . 17941 1 22 311 U . 17941 1 23 312 A . 17941 1 24 313 G . 17941 1 25 314 G . 17941 1 26 315 U . 17941 1 27 316 C . 17941 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 17941 1 . G 2 2 17941 1 . C 3 3 17941 1 . C 4 4 17941 1 . U 5 5 17941 1 . C 6 6 17941 1 . A 7 7 17941 1 . G 8 8 17941 1 . C 9 9 17941 1 . A 10 10 17941 1 . C 11 11 17941 1 . U 12 12 17941 1 . A 13 13 17941 1 . C 14 14 17941 1 . C 15 15 17941 1 . C 16 16 17941 1 . C 17 17 17941 1 . A 18 18 17941 1 . G 19 19 17941 1 . U 20 20 17941 1 . G 21 21 17941 1 . U 22 22 17941 1 . A 23 23 17941 1 . G 24 24 17941 1 . G 25 25 17941 1 . U 26 26 17941 1 . C 27 27 17941 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 17941 _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 $IV-B_RNA . 12072 virus . 'Enterovirus Human enterovirus B' 'Coxsackievirus B3' . 00.052.0.01 Viruses . Enterovirus 'Human enterovirus B' B3 . . . . . . . . . . . . . . . . . . . . 17941 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 17941 _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 $IV-B_RNA . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . . . . . . . pUC19 . . . 'in vitro transcription, T7 RNA polymerase' . . 17941 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-IVB _Sample.Sf_category sample _Sample.Sf_framecode 15N-IVB _Sample.Entry_ID 17941 _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 'IV-B RNA' '[U-100% 15N]' . . 1 $IV-B_RNA . . 1 . . mM . . . . 17941 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17941 1 3 'potassium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 17941 1 4 EDTA 'natural abundance' . . . . . . 200 . . uM . . . . 17941 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17941 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17941 1 stop_ save_ save_13C_15N-IVB _Sample.Sf_category sample _Sample.Sf_framecode 13C_15N-IVB _Sample.Entry_ID 17941 _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 'IV-B RNA' '[U-100% 13C; U-100% 15N]' . . 1 $IV-B_RNA . . 1 . . mM . . . . 17941 2 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17941 2 3 'potassium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 17941 2 4 EDTA 'natural abundance' . . . . . . 200 . . uM . . . . 17941 2 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17941 2 stop_ save_ save_(C_A-13C_15N)-IVB _Sample.Sf_category sample _Sample.Sf_framecode (C_A-13C_15N)-IVB _Sample.Entry_ID 17941 _Sample.ID 3 _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 'IV-B RNA' '[U-13C; U-15N]-Ade,Cyt' . . 1 $IV-B_RNA . . 1 . . mM . . . . 17941 3 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17941 3 3 'potassium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 17941 3 4 EDTA 'natural abundance' . . . . . . 200 . . uM . . . . 17941 3 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17941 3 stop_ save_ save_(G_U-13C_15N)-IVB _Sample.Sf_category sample _Sample.Sf_framecode (G_U-13C_15N)-IVB _Sample.Entry_ID 17941 _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 'IV-B RNA' '[U-13C; U-15N]-Gua,Ura' . . 1 $IV-B_RNA . . 1 . . mM . . . . 17941 4 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17941 4 3 'potassium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 17941 4 4 EDTA 'natural abundance' . . . . . . 200 . . uM . . . . 17941 4 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17941 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 17941 _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' 50 . mM 17941 1 pH 6.2 . pH 17941 1 pressure 1 . atm 17941 1 temperature 273 . K 17941 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 17941 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.2 . pH 17941 2 pressure 1 . atm 17941 2 temperature 273 . K 17941 2 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17941 _Software.ID 1 _Software.Name CYANA _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17941 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17941 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17941 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17941 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17941 2 processing 17941 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 17941 _Software.ID 3 _Software.Name CARA _Software.Version 1.5.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rochus Keller' . . 17941 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17941 3 'peak picking' 17941 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17941 _Software.ID 4 _Software.Name CNS _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17941 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17941 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17941 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17941 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 17941 _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 . . . 17941 1 2 spectrometer_2 Bruker Avance . 750 . . . 17941 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 17941 _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 $15N-IVB isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17941 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 17941 _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 external indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 17941 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 17941 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 17941 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 17941 _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' . . . 17941 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 12.866 0.01 . 1 . . . A 290 G H1 . 17941 1 2 . 1 1 1 1 G H1' H 1 5.722 0.01 . 1 . . . A 290 G H1' . 17941 1 3 . 1 1 1 1 G H2' H 1 4.7 0.01 . 1 . . . A 290 G H2' . 17941 1 4 . 1 1 1 1 G H3' H 1 4.587 0.01 . 1 . . . A 290 G H3' . 17941 1 5 . 1 1 1 1 G H4' H 1 4.45 0.01 . 1 . . . A 290 G H4' . 17941 1 6 . 1 1 1 1 G H5' H 1 4.343 0.01 . 2 . . . A 290 G H5' . 17941 1 7 . 1 1 1 1 G H5'' H 1 4.172 0.01 . 2 . . . A 290 G H5'' . 17941 1 8 . 1 1 1 1 G H8 H 1 8.068 0.01 . 1 . . . A 290 G H8 . 17941 1 9 . 1 1 1 1 G HO2' H 1 6.848 0.01 . 1 . . . A 290 G HO2' . 17941 1 10 . 1 1 1 1 G C1' C 13 91.976 0.1 . 1 . . . A 290 G C1' . 17941 1 11 . 1 1 1 1 G C2' C 13 75.179 0.1 . 1 . . . A 290 G C2' . 17941 1 12 . 1 1 1 1 G C3' C 13 74.285 0.1 . 1 . . . A 290 G C3' . 17941 1 13 . 1 1 1 1 G C4' C 13 83.132 0.1 . 1 . . . A 290 G C4' . 17941 1 14 . 1 1 1 1 G C5' C 13 67.049 0.1 . 1 . . . A 290 G C5' . 17941 1 15 . 1 1 1 1 G C8 C 13 139.108 0.1 . 1 . . . A 290 G C8 . 17941 1 16 . 1 1 1 1 G N1 N 15 146.663 0.3 . 1 . . . A 290 G N1 . 17941 1 17 . 1 1 1 1 G N9 N 15 169.118 0.3 . 1 . . . A 290 G N9 . 17941 1 18 . 1 1 2 2 G H1 H 1 11.656 0.01 . 1 . . . A 291 G H1 . 17941 1 19 . 1 1 2 2 G H1' H 1 5.819 0.01 . 1 . . . A 291 G H1' . 17941 1 20 . 1 1 2 2 G H2' H 1 4.567 0.01 . 1 . . . A 291 G H2' . 17941 1 21 . 1 1 2 2 G H3' H 1 4.409 0.01 . 1 . . . A 291 G H3' . 17941 1 22 . 1 1 2 2 G H4' H 1 4.425 0.01 . 1 . . . A 291 G H4' . 17941 1 23 . 1 1 2 2 G H5' H 1 4.415 0.01 . 2 . . . A 291 G H5' . 17941 1 24 . 1 1 2 2 G H5'' H 1 4.124 0.01 . 2 . . . A 291 G H5'' . 17941 1 25 . 1 1 2 2 G H8 H 1 7.476 0.01 . 1 . . . A 291 G H8 . 17941 1 26 . 1 1 2 2 G H21 H 1 6.203 0.01 . 1 . . . A 291 G H21 . 17941 1 27 . 1 1 2 2 G H22 H 1 6.203 0.01 . 1 . . . A 291 G H22 . 17941 1 28 . 1 1 2 2 G HO2' H 1 7.072 0.01 . 1 . . . A 291 G HO2' . 17941 1 29 . 1 1 2 2 G C1' C 13 93.129 0.1 . 1 . . . A 291 G C1' . 17941 1 30 . 1 1 2 2 G C2' C 13 75.343 0.1 . 1 . . . A 291 G C2' . 17941 1 31 . 1 1 2 2 G C3' C 13 72.504 0.1 . 1 . . . A 291 G C3' . 17941 1 32 . 1 1 2 2 G C4' C 13 82.226 0.1 . 1 . . . A 291 G C4' . 17941 1 33 . 1 1 2 2 G C5' C 13 65.644 0.1 . 1 . . . A 291 G C5' . 17941 1 34 . 1 1 2 2 G C8 C 13 137.16 0.1 . 1 . . . A 291 G C8 . 17941 1 35 . 1 1 2 2 G N1 N 15 144.082 0.3 . 1 . . . A 291 G N1 . 17941 1 36 . 1 1 2 2 G N2 N 15 71.063 0.3 . 1 . . . A 291 G N2 . 17941 1 37 . 1 1 2 2 G N9 N 15 170.219 0.3 . 1 . . . A 291 G N9 . 17941 1 38 . 1 1 3 3 C H1' H 1 5.437 0.01 . 1 . . . A 292 C H1' . 17941 1 39 . 1 1 3 3 C H2' H 1 4.228 0.01 . 1 . . . A 292 C H2' . 17941 1 40 . 1 1 3 3 C H3' H 1 4.37 0.01 . 1 . . . A 292 C H3' . 17941 1 41 . 1 1 3 3 C H4' H 1 4.299 0.01 . 1 . . . A 292 C H4' . 17941 1 42 . 1 1 3 3 C H5 H 1 5.361 0.01 . 1 . . . A 292 C H5 . 17941 1 43 . 1 1 3 3 C H5' H 1 4.417 0.01 . 2 . . . A 292 C H5' . 17941 1 44 . 1 1 3 3 C H5'' H 1 3.972 0.01 . 2 . . . A 292 C H5'' . 17941 1 45 . 1 1 3 3 C H6 H 1 7.646 0.01 . 1 . . . A 292 C H6 . 17941 1 46 . 1 1 3 3 C H41 H 1 6.872 0.01 . 1 . . . A 292 C H41 . 17941 1 47 . 1 1 3 3 C H42 H 1 8.401 0.01 . 1 . . . A 292 C H42 . 17941 1 48 . 1 1 3 3 C HO2' H 1 6.615 0.01 . 1 . . . A 292 C HO2' . 17941 1 49 . 1 1 3 3 C C1' C 13 93.729 0.1 . 1 . . . A 292 C C1' . 17941 1 50 . 1 1 3 3 C C2' C 13 75.649 0.1 . 1 . . . A 292 C C2' . 17941 1 51 . 1 1 3 3 C C3' C 13 71.812 0.1 . 1 . . . A 292 C C3' . 17941 1 52 . 1 1 3 3 C C4' C 13 81.8 0.1 . 1 . . . A 292 C C4' . 17941 1 53 . 1 1 3 3 C C5 C 13 97.427 0.1 . 1 . . . A 292 C C5 . 17941 1 54 . 1 1 3 3 C C5' C 13 64.025 0.1 . 1 . . . A 292 C C5' . 17941 1 55 . 1 1 3 3 C C6 C 13 140.555 0.1 . 1 . . . A 292 C C6 . 17941 1 56 . 1 1 3 3 C N1 N 15 151.555 0.3 . 1 . . . A 292 C N1 . 17941 1 57 . 1 1 3 3 C N3 N 15 195.727 0.3 . 1 . . . A 292 C N3 . 17941 1 58 . 1 1 3 3 C N4 N 15 98.291 0.3 . 1 . . . A 292 C N4 . 17941 1 59 . 1 1 4 4 C H1' H 1 5.449 0.01 . 1 . . . A 293 C H1' . 17941 1 60 . 1 1 4 4 C H2' H 1 4.269 0.01 . 1 . . . A 293 C H2' . 17941 1 61 . 1 1 4 4 C H3' H 1 4.235 0.01 . 1 . . . A 293 C H3' . 17941 1 62 . 1 1 4 4 C H4' H 1 4.274 0.01 . 1 . . . A 293 C H4' . 17941 1 63 . 1 1 4 4 C H5 H 1 5.364 0.01 . 1 . . . A 293 C H5 . 17941 1 64 . 1 1 4 4 C H5' H 1 4.386 0.01 . 2 . . . A 293 C H5' . 17941 1 65 . 1 1 4 4 C H5'' H 1 3.943 0.01 . 2 . . . A 293 C H5'' . 17941 1 66 . 1 1 4 4 C H6 H 1 7.545 0.01 . 1 . . . A 293 C H6 . 17941 1 67 . 1 1 4 4 C H41 H 1 6.842 0.01 . 1 . . . A 293 C H41 . 17941 1 68 . 1 1 4 4 C H42 H 1 8.247 0.01 . 1 . . . A 293 C H42 . 17941 1 69 . 1 1 4 4 C HO2' H 1 6.464 0.01 . 1 . . . A 293 C HO2' . 17941 1 70 . 1 1 4 4 C C1' C 13 94.205 0.1 . 1 . . . A 293 C C1' . 17941 1 71 . 1 1 4 4 C C2' C 13 75.601 0.1 . 1 . . . A 293 C C2' . 17941 1 72 . 1 1 4 4 C C3' C 13 72.344 0.1 . 1 . . . A 293 C C3' . 17941 1 73 . 1 1 4 4 C C4' C 13 81.923 0.1 . 1 . . . A 293 C C4' . 17941 1 74 . 1 1 4 4 C C5 C 13 97.8 0.1 . 1 . . . A 293 C C5 . 17941 1 75 . 1 1 4 4 C C5' C 13 64.638 0.1 . 1 . . . A 293 C C5' . 17941 1 76 . 1 1 4 4 C C6 C 13 141.07 0.1 . 1 . . . A 293 C C6 . 17941 1 77 . 1 1 4 4 C N1 N 15 151.136 0.3 . 1 . . . A 293 C N1 . 17941 1 78 . 1 1 4 4 C N3 N 15 194.951 0.3 . 1 . . . A 293 C N3 . 17941 1 79 . 1 1 4 4 C N4 N 15 96.406 0.3 . 1 . . . A 293 C N4 . 17941 1 80 . 1 1 5 5 U H1' H 1 5.427 0.01 . 1 . . . A 294 U H1' . 17941 1 81 . 1 1 5 5 U H2' H 1 3.961 0.01 . 1 . . . A 294 U H2' . 17941 1 82 . 1 1 5 5 U H3' H 1 4.3 0.01 . 1 . . . A 294 U H3' . 17941 1 83 . 1 1 5 5 U H4' H 1 4.347 0.01 . 1 . . . A 294 U H4' . 17941 1 84 . 1 1 5 5 U H5 H 1 5.377 0.01 . 1 . . . A 294 U H5 . 17941 1 85 . 1 1 5 5 U H5' H 1 3.955 0.01 . 2 . . . A 294 U H5' . 17941 1 86 . 1 1 5 5 U H5'' H 1 4.294 0.01 . 2 . . . A 294 U H5'' . 17941 1 87 . 1 1 5 5 U H6 H 1 7.592 0.01 . 1 . . . A 294 U H6 . 17941 1 88 . 1 1 5 5 U C1' C 13 92.55 0.1 . 1 . . . A 294 U C1' . 17941 1 89 . 1 1 5 5 U C2' C 13 75.478 0.1 . 1 . . . A 294 U C2' . 17941 1 90 . 1 1 5 5 U C3' C 13 73.825 0.1 . 1 . . . A 294 U C3' . 17941 1 91 . 1 1 5 5 U C4' C 13 83.432 0.1 . 1 . . . A 294 U C4' . 17941 1 92 . 1 1 5 5 U C5 C 13 104.021 0.1 . 1 . . . A 294 U C5 . 17941 1 93 . 1 1 5 5 U C5' C 13 65.429 0.1 . 1 . . . A 294 U C5' . 17941 1 94 . 1 1 5 5 U C6 C 13 142.033 0.1 . 1 . . . A 294 U C6 . 17941 1 95 . 1 1 5 5 U N1 N 15 145.814 0.3 . 1 . . . A 294 U N1 . 17941 1 96 . 1 1 6 6 C H1' H 1 5.809 0.01 . 1 . . . A 295 C H1' . 17941 1 97 . 1 1 6 6 C H2' H 1 4.215 0.01 . 1 . . . A 295 C H2' . 17941 1 98 . 1 1 6 6 C H3' H 1 4.461 0.01 . 1 . . . A 295 C H3' . 17941 1 99 . 1 1 6 6 C H4' H 1 4.344 0.01 . 1 . . . A 295 C H4' . 17941 1 100 . 1 1 6 6 C H5 H 1 5.793 0.01 . 1 . . . A 295 C H5 . 17941 1 101 . 1 1 6 6 C H5' H 1 4.067 0.01 . 2 . . . A 295 C H5' . 17941 1 102 . 1 1 6 6 C H5'' H 1 4.105 0.01 . 2 . . . A 295 C H5'' . 17941 1 103 . 1 1 6 6 C H6 H 1 7.668 0.01 . 1 . . . A 295 C H6 . 17941 1 104 . 1 1 6 6 C C1' C 13 91.277 0.1 . 1 . . . A 295 C C1' . 17941 1 105 . 1 1 6 6 C C2' C 13 75.763 0.1 . 1 . . . A 295 C C2' . 17941 1 106 . 1 1 6 6 C C3' C 13 76.703 0.1 . 1 . . . A 295 C C3' . 17941 1 107 . 1 1 6 6 C C4' C 13 84.35 0.1 . 1 . . . A 295 C C4' . 17941 1 108 . 1 1 6 6 C C5 C 13 98.974 0.1 . 1 . . . A 295 C C5 . 17941 1 109 . 1 1 6 6 C C5' C 13 67.371 0.1 . 1 . . . A 295 C C5' . 17941 1 110 . 1 1 6 6 C C6 C 13 143.726 0.1 . 1 . . . A 295 C C6 . 17941 1 111 . 1 1 6 6 C N1 N 15 150.281 0.3 . 1 . . . A 295 C N1 . 17941 1 112 . 1 1 7 7 A H1' H 1 5.814 0.01 . 1 . . . A 296 A H1' . 17941 1 113 . 1 1 7 7 A H2 H 1 7.967 0.01 . 1 . . . A 296 A H2 . 17941 1 114 . 1 1 7 7 A H2' H 1 4.785 0.01 . 1 . . . A 296 A H2' . 17941 1 115 . 1 1 7 7 A H3' H 1 4.561 0.01 . 1 . . . A 296 A H3' . 17941 1 116 . 1 1 7 7 A H4' H 1 4.442 0.01 . 1 . . . A 296 A H4' . 17941 1 117 . 1 1 7 7 A H5' H 1 4.111 0.01 . 2 . . . A 296 A H5' . 17941 1 118 . 1 1 7 7 A H5'' H 1 4.218 0.01 . 2 . . . A 296 A H5'' . 17941 1 119 . 1 1 7 7 A H8 H 1 8.173 0.01 . 1 . . . A 296 A H8 . 17941 1 120 . 1 1 7 7 A C1' C 13 91.972 0.1 . 1 . . . A 296 A C1' . 17941 1 121 . 1 1 7 7 A C2 C 13 155.184 0.1 . 1 . . . A 296 A C2 . 17941 1 122 . 1 1 7 7 A C2' C 13 75.774 0.1 . 1 . . . A 296 A C2' . 17941 1 123 . 1 1 7 7 A C3' C 13 75.413 0.1 . 1 . . . A 296 A C3' . 17941 1 124 . 1 1 7 7 A C4' C 13 83.691 0.1 . 1 . . . A 296 A C4' . 17941 1 125 . 1 1 7 7 A C5' C 13 67.052 0.1 . 1 . . . A 296 A C5' . 17941 1 126 . 1 1 7 7 A C8 C 13 141.546 0.1 . 1 . . . A 296 A C8 . 17941 1 127 . 1 1 7 7 A N9 N 15 168.911 0.3 . 1 . . . A 296 A N9 . 17941 1 128 . 1 1 8 8 G H1 H 1 11.136 0.01 . 1 . . . A 297 G H1 . 17941 1 129 . 1 1 8 8 G H1' H 1 5.396 0.01 . 1 . . . A 297 G H1' . 17941 1 130 . 1 1 8 8 G H2' H 1 4.487 0.01 . 1 . . . A 297 G H2' . 17941 1 131 . 1 1 8 8 G H3' H 1 4.389 0.01 . 1 . . . A 297 G H3' . 17941 1 132 . 1 1 8 8 G H4' H 1 4.398 0.01 . 1 . . . A 297 G H4' . 17941 1 133 . 1 1 8 8 G H5' H 1 4.051 0.01 . 2 . . . A 297 G H5' . 17941 1 134 . 1 1 8 8 G H5'' H 1 4.332 0.01 . 2 . . . A 297 G H5'' . 17941 1 135 . 1 1 8 8 G H8 H 1 7.524 0.01 . 1 . . . A 297 G H8 . 17941 1 136 . 1 1 8 8 G H21 H 1 6.163 0.01 . 1 . . . A 297 G H21 . 17941 1 137 . 1 1 8 8 G H22 H 1 6.163 0.01 . 1 . . . A 297 G H22 . 17941 1 138 . 1 1 8 8 G C1' C 13 92.499 0.1 . 1 . . . A 297 G C1' . 17941 1 139 . 1 1 8 8 G C2' C 13 75.2 0.1 . 1 . . . A 297 G C2' . 17941 1 140 . 1 1 8 8 G C3' C 13 72.935 0.1 . 1 . . . A 297 G C3' . 17941 1 141 . 1 1 8 8 G C4' C 13 82.49 0.1 . 1 . . . A 297 G C4' . 17941 1 142 . 1 1 8 8 G C5' C 13 65.702 0.1 . 1 . . . A 297 G C5' . 17941 1 143 . 1 1 8 8 G C8 C 13 137.08 0.1 . 1 . . . A 297 G C8 . 17941 1 144 . 1 1 8 8 G N1 N 15 143.782 0.3 . 1 . . . A 297 G N1 . 17941 1 145 . 1 1 8 8 G N2 N 15 71.654 0.3 . 1 . . . A 297 G N2 . 17941 1 146 . 1 1 8 8 G N9 N 15 169.917 0.3 . 1 . . . A 297 G N9 . 17941 1 147 . 1 1 9 9 C H1' H 1 5.309 0.01 . 1 . . . A 298 C H1' . 17941 1 148 . 1 1 9 9 C H2' H 1 4.303 0.01 . 1 . . . A 298 C H2' . 17941 1 149 . 1 1 9 9 C H3' H 1 4.414 0.01 . 1 . . . A 298 C H3' . 17941 1 150 . 1 1 9 9 C H4' H 1 4.31 0.01 . 1 . . . A 298 C H4' . 17941 1 151 . 1 1 9 9 C H5 H 1 5.347 0.01 . 1 . . . A 298 C H5 . 17941 1 152 . 1 1 9 9 C H5' H 1 3.994 0.01 . 2 . . . A 298 C H5' . 17941 1 153 . 1 1 9 9 C H5'' H 1 4.418 0.01 . 2 . . . A 298 C H5'' . 17941 1 154 . 1 1 9 9 C H6 H 1 7.53 0.01 . 1 . . . A 298 C H6 . 17941 1 155 . 1 1 9 9 C H41 H 1 6.867 0.01 . 1 . . . A 298 C H41 . 17941 1 156 . 1 1 9 9 C H42 H 1 8.24 0.01 . 1 . . . A 298 C H42 . 17941 1 157 . 1 1 9 9 C HO2' H 1 6.547 0.01 . 1 . . . A 298 C HO2' . 17941 1 158 . 1 1 9 9 C C1' C 13 93.644 0.1 . 1 . . . A 298 C C1' . 17941 1 159 . 1 1 9 9 C C2' C 13 75.247 0.1 . 1 . . . A 298 C C2' . 17941 1 160 . 1 1 9 9 C C3' C 13 72.04 0.1 . 1 . . . A 298 C C3' . 17941 1 161 . 1 1 9 9 C C4' C 13 81.878 0.1 . 1 . . . A 298 C C4' . 17941 1 162 . 1 1 9 9 C C5 C 13 97.829 0.1 . 1 . . . A 298 C C5 . 17941 1 163 . 1 1 9 9 C C5' C 13 64.118 0.1 . 1 . . . A 298 C C5' . 17941 1 164 . 1 1 9 9 C C6 C 13 140.394 0.1 . 1 . . . A 298 C C6 . 17941 1 165 . 1 1 9 9 C N1 N 15 150.745 0.3 . 1 . . . A 298 C N1 . 17941 1 166 . 1 1 9 9 C N3 N 15 195.533 0.3 . 1 . . . A 298 C N3 . 17941 1 167 . 1 1 9 9 C N4 N 15 96.727 0.3 . 1 . . . A 298 C N4 . 17941 1 168 . 1 1 10 10 A H1' H 1 5.819 0.01 . 1 . . . A 299 A H1' . 17941 1 169 . 1 1 10 10 A H2 H 1 7.283 0.01 . 1 . . . A 299 A H2 . 17941 1 170 . 1 1 10 10 A H2' H 1 4.404 0.01 . 1 . . . A 299 A H2' . 17941 1 171 . 1 1 10 10 A H3' H 1 4.567 0.01 . 1 . . . A 299 A H3' . 17941 1 172 . 1 1 10 10 A H4' H 1 4.363 0.01 . 1 . . . A 299 A H4' . 17941 1 173 . 1 1 10 10 A H5' H 1 4.019 0.01 . 2 . . . A 299 A H5' . 17941 1 174 . 1 1 10 10 A H5'' H 1 4.462 0.01 . 2 . . . A 299 A H5'' . 17941 1 175 . 1 1 10 10 A H8 H 1 7.933 0.01 . 1 . . . A 299 A H8 . 17941 1 176 . 1 1 10 10 A H61 H 1 6.263 0.01 . 2 . . . A 299 A H61 . 17941 1 177 . 1 1 10 10 A H62 H 1 7.865 0.01 . 2 . . . A 299 A H62 . 17941 1 178 . 1 1 10 10 A HO2' H 1 6.711 0.01 . 1 . . . A 299 A HO2' . 17941 1 179 . 1 1 10 10 A C1' C 13 92.942 0.1 . 1 . . . A 299 A C1' . 17941 1 180 . 1 1 10 10 A C2 C 13 153.279 0.1 . 1 . . . A 299 A C2 . 17941 1 181 . 1 1 10 10 A C2' C 13 75.245 0.1 . 1 . . . A 299 A C2' . 17941 1 182 . 1 1 10 10 A C3' C 13 72.556 0.1 . 1 . . . A 299 A C3' . 17941 1 183 . 1 1 10 10 A C4' C 13 81.961 0.1 . 1 . . . A 299 A C4' . 17941 1 184 . 1 1 10 10 A C5' C 13 64.841 0.1 . 1 . . . A 299 A C5' . 17941 1 185 . 1 1 10 10 A C8 C 13 139.416 0.1 . 1 . . . A 299 A C8 . 17941 1 186 . 1 1 10 10 A N1 N 15 219.906 0.3 . 1 . . . A 299 A N1 . 17941 1 187 . 1 1 10 10 A N6 N 15 82.202 0.3 . 1 . . . A 299 A N6 . 17941 1 188 . 1 1 10 10 A N9 N 15 170.684 0.3 . 1 . . . A 299 A N9 . 17941 1 189 . 1 1 11 11 C H1' H 1 5.277 0.01 . 1 . . . A 300 C H1' . 17941 1 190 . 1 1 11 11 C H2' H 1 4.086 0.01 . 1 . . . A 300 C H2' . 17941 1 191 . 1 1 11 11 C H3' H 1 4.272 0.01 . 1 . . . A 300 C H3' . 17941 1 192 . 1 1 11 11 C H4' H 1 4.255 0.01 . 1 . . . A 300 C H4' . 17941 1 193 . 1 1 11 11 C H5 H 1 5.023 0.01 . 1 . . . A 300 C H5 . 17941 1 194 . 1 1 11 11 C H5' H 1 3.937 0.01 . 2 . . . A 300 C H5' . 17941 1 195 . 1 1 11 11 C H5'' H 1 4.404 0.01 . 2 . . . A 300 C H5'' . 17941 1 196 . 1 1 11 11 C H6 H 1 7.362 0.01 . 1 . . . A 300 C H6 . 17941 1 197 . 1 1 11 11 C H41 H 1 6.823 0.01 . 1 . . . A 300 C H41 . 17941 1 198 . 1 1 11 11 C H42 H 1 8.142 0.01 . 1 . . . A 300 C H42 . 17941 1 199 . 1 1 11 11 C C1' C 13 93.643 0.1 . 1 . . . A 300 C C1' . 17941 1 200 . 1 1 11 11 C C2' C 13 75.661 0.1 . 1 . . . A 300 C C2' . 17941 1 201 . 1 1 11 11 C C3' C 13 72.526 0.1 . 1 . . . A 300 C C3' . 17941 1 202 . 1 1 11 11 C C4' C 13 81.908 0.1 . 1 . . . A 300 C C4' . 17941 1 203 . 1 1 11 11 C C5 C 13 97.079 0.1 . 1 . . . A 300 C C5 . 17941 1 204 . 1 1 11 11 C C5' C 13 64.558 0.1 . 1 . . . A 300 C C5' . 17941 1 205 . 1 1 11 11 C C6 C 13 140.698 0.1 . 1 . . . A 300 C C6 . 17941 1 206 . 1 1 11 11 C N1 N 15 150.913 0.3 . 1 . . . A 300 C N1 . 17941 1 207 . 1 1 11 11 C N3 N 15 195.242 0.3 . 1 . . . A 300 C N3 . 17941 1 208 . 1 1 11 11 C N4 N 15 96.999 0.3 . 1 . . . A 300 C N4 . 17941 1 209 . 1 1 12 12 U H1' H 1 5.549 0.01 . 1 . . . A 301 U H1' . 17941 1 210 . 1 1 12 12 U H2' H 1 4.407 0.01 . 1 . . . A 301 U H2' . 17941 1 211 . 1 1 12 12 U H3' H 1 4.332 0.01 . 1 . . . A 301 U H3' . 17941 1 212 . 1 1 12 12 U H4' H 1 4.309 0.01 . 1 . . . A 301 U H4' . 17941 1 213 . 1 1 12 12 U H5' H 1 4.009 0.01 . 2 . . . A 301 U H5' . 17941 1 214 . 1 1 12 12 U H6 H 1 7.599 0.01 . 1 . . . A 301 U H6 . 17941 1 215 . 1 1 12 12 U C1' C 13 92.751 0.1 . 1 . . . A 301 U C1' . 17941 1 216 . 1 1 12 12 U C2' C 13 75.482 0.1 . 1 . . . A 301 U C2' . 17941 1 217 . 1 1 12 12 U C3' C 13 72.805 0.1 . 1 . . . A 301 U C3' . 17941 1 218 . 1 1 12 12 U C4' C 13 82.969 0.1 . 1 . . . A 301 U C4' . 17941 1 219 . 1 1 13 13 A H1' H 1 5.609 0.01 . 1 . . . A 302 A H1' . 17941 1 220 . 1 1 13 13 A H2 H 1 7.351 0.01 . 1 . . . A 302 A H2 . 17941 1 221 . 1 1 13 13 A H2' H 1 4.407 0.01 . 1 . . . A 302 A H2' . 17941 1 222 . 1 1 13 13 A H3' H 1 4.407 0.01 . 1 . . . A 302 A H3' . 17941 1 223 . 1 1 13 13 A H4' H 1 4.352 0.01 . 1 . . . A 302 A H4' . 17941 1 224 . 1 1 13 13 A H5' H 1 4.319 0.01 . 2 . . . A 302 A H5' . 17941 1 225 . 1 1 13 13 A H5'' H 1 4.02 0.01 . 2 . . . A 302 A H5'' . 17941 1 226 . 1 1 13 13 A H8 H 1 7.998 0.01 . 1 . . . A 302 A H8 . 17941 1 227 . 1 1 13 13 A C1' C 13 92.759 0.1 . 1 . . . A 302 A C1' . 17941 1 228 . 1 1 13 13 A C2 C 13 154.219 0.1 . 1 . . . A 302 A C2 . 17941 1 229 . 1 1 13 13 A C2' C 13 75.641 0.1 . 1 . . . A 302 A C2' . 17941 1 230 . 1 1 13 13 A C3' C 13 73.442 0.1 . 1 . . . A 302 A C3' . 17941 1 231 . 1 1 13 13 A C4' C 13 83.444 0.1 . 1 . . . A 302 A C4' . 17941 1 232 . 1 1 13 13 A C5' C 13 65.644 0.1 . 1 . . . A 302 A C5' . 17941 1 233 . 1 1 13 13 A C8 C 13 140.022 0.1 . 1 . . . A 302 A C8 . 17941 1 234 . 1 1 14 14 C H1' H 1 5.231 0.01 . 1 . . . A 303 C H1' . 17941 1 235 . 1 1 14 14 C H2' H 1 3.939 0.01 . 1 . . . A 303 C H2' . 17941 1 236 . 1 1 14 14 C H3' H 1 4.196 0.01 . 1 . . . A 303 C H3' . 17941 1 237 . 1 1 14 14 C H4' H 1 3.889 0.01 . 1 . . . A 303 C H4' . 17941 1 238 . 1 1 14 14 C H5 H 1 5.321 0.01 . 1 . . . A 303 C H5 . 17941 1 239 . 1 1 14 14 C H5' H 1 3.845 0.01 . 2 . . . A 303 C H5' . 17941 1 240 . 1 1 14 14 C H5'' H 1 4.151 0.01 . 2 . . . A 303 C H5'' . 17941 1 241 . 1 1 14 14 C H6 H 1 7.345 0.01 . 1 . . . A 303 C H6 . 17941 1 242 . 1 1 14 14 C C1' C 13 93.176 0.1 . 1 . . . A 303 C C1' . 17941 1 243 . 1 1 14 14 C C2' C 13 75.72 0.1 . 1 . . . A 303 C C2' . 17941 1 244 . 1 1 14 14 C C3' C 13 73.811 0.1 . 1 . . . A 303 C C3' . 17941 1 245 . 1 1 14 14 C C4' C 13 82.791 0.1 . 1 . . . A 303 C C4' . 17941 1 246 . 1 1 14 14 C C5 C 13 97.342 0.1 . 1 . . . A 303 C C5 . 17941 1 247 . 1 1 14 14 C C5' C 13 65.092 0.1 . 1 . . . A 303 C C5' . 17941 1 248 . 1 1 14 14 C C6 C 13 141.728 0.1 . 1 . . . A 303 C C6 . 17941 1 249 . 1 1 14 14 C N1 N 15 151.986 0.3 . 1 . . . A 303 C N1 . 17941 1 250 . 1 1 15 15 C H1' H 1 5.548 0.01 . 1 . . . A 304 C H1' . 17941 1 251 . 1 1 15 15 C H2' H 1 4.201 0.01 . 1 . . . A 304 C H2' . 17941 1 252 . 1 1 15 15 C H3' H 1 4.282 0.01 . 1 . . . A 304 C H3' . 17941 1 253 . 1 1 15 15 C H4' H 1 4.162 0.01 . 1 . . . A 304 C H4' . 17941 1 254 . 1 1 15 15 C H5 H 1 5.587 0.01 . 1 . . . A 304 C H5 . 17941 1 255 . 1 1 15 15 C H5' H 1 3.83 0.01 . 2 . . . A 304 C H5' . 17941 1 256 . 1 1 15 15 C H5'' H 1 4.084 0.01 . 2 . . . A 304 C H5'' . 17941 1 257 . 1 1 15 15 C H6 H 1 7.665 0.01 . 1 . . . A 304 C H6 . 17941 1 258 . 1 1 15 15 C C1' C 13 92.601 0.1 . 1 . . . A 304 C C1' . 17941 1 259 . 1 1 15 15 C C2' C 13 75.924 0.1 . 1 . . . A 304 C C2' . 17941 1 260 . 1 1 15 15 C C3' C 13 74.097 0.1 . 1 . . . A 304 C C3' . 17941 1 261 . 1 1 15 15 C C4' C 13 83.396 0.1 . 1 . . . A 304 C C4' . 17941 1 262 . 1 1 15 15 C C5 C 13 98.174 0.1 . 1 . . . A 304 C C5 . 17941 1 263 . 1 1 15 15 C C5' C 13 65.555 0.1 . 1 . . . A 304 C C5' . 17941 1 264 . 1 1 15 15 C C6 C 13 143.083 0.1 . 1 . . . A 304 C C6 . 17941 1 265 . 1 1 15 15 C N1 N 15 152.129 0.3 . 1 . . . A 304 C N1 . 17941 1 266 . 1 1 15 15 C P P 31 -1.163 0.0 . 1 . . . A 304 C P . 17941 1 267 . 1 1 16 16 C H1' H 1 5.543 0.01 . 1 . . . A 305 C H1' . 17941 1 268 . 1 1 16 16 C H2' H 1 4.271 0.01 . 1 . . . A 305 C H2' . 17941 1 269 . 1 1 16 16 C H3' H 1 4.3 0.01 . 1 . . . A 305 C H3' . 17941 1 270 . 1 1 16 16 C H4' H 1 4.226 0.01 . 1 . . . A 305 C H4' . 17941 1 271 . 1 1 16 16 C H5 H 1 5.598 0.01 . 1 . . . A 305 C H5 . 17941 1 272 . 1 1 16 16 C H5' H 1 3.974 0.01 . 2 . . . A 305 C H5' . 17941 1 273 . 1 1 16 16 C H5'' H 1 4.149 0.01 . 2 . . . A 305 C H5'' . 17941 1 274 . 1 1 16 16 C H6 H 1 7.596 0.01 . 1 . . . A 305 C H6 . 17941 1 275 . 1 1 16 16 C C1' C 13 93.027 0.1 . 1 . . . A 305 C C1' . 17941 1 276 . 1 1 16 16 C C2' C 13 75.812 0.1 . 1 . . . A 305 C C2' . 17941 1 277 . 1 1 16 16 C C3' C 13 73.802 0.1 . 1 . . . A 305 C C3' . 17941 1 278 . 1 1 16 16 C C4' C 13 83.077 0.1 . 1 . . . A 305 C C4' . 17941 1 279 . 1 1 16 16 C C5 C 13 98.316 0.1 . 1 . . . A 305 C C5 . 17941 1 280 . 1 1 16 16 C C5' C 13 65.677 0.1 . 1 . . . A 305 C C5' . 17941 1 281 . 1 1 16 16 C C6 C 13 142.238 0.1 . 1 . . . A 305 C C6 . 17941 1 282 . 1 1 16 16 C N1 N 15 152.51 0.3 . 1 . . . A 305 C N1 . 17941 1 283 . 1 1 17 17 C H1' H 1 5.66 0.01 . 1 . . . A 306 C H1' . 17941 1 284 . 1 1 17 17 C H2' H 1 4.387 0.01 . 1 . . . A 306 C H2' . 17941 1 285 . 1 1 17 17 C H3' H 1 4.399 0.01 . 1 . . . A 306 C H3' . 17941 1 286 . 1 1 17 17 C H4' H 1 4.333 0.01 . 1 . . . A 306 C H4' . 17941 1 287 . 1 1 17 17 C H5 H 1 5.624 0.01 . 1 . . . A 306 C H5 . 17941 1 288 . 1 1 17 17 C H5' H 1 4.044 0.01 . 2 . . . A 306 C H5' . 17941 1 289 . 1 1 17 17 C H5'' H 1 4.201 0.01 . 2 . . . A 306 C H5'' . 17941 1 290 . 1 1 17 17 C H6 H 1 7.709 0.01 . 1 . . . A 306 C H6 . 17941 1 291 . 1 1 17 17 C C1' C 13 92.671 0.1 . 1 . . . A 306 C C1' . 17941 1 292 . 1 1 17 17 C C2' C 13 76.128 0.1 . 1 . . . A 306 C C2' . 17941 1 293 . 1 1 17 17 C C3' C 13 74.629 0.1 . 1 . . . A 306 C C3' . 17941 1 294 . 1 1 17 17 C C4' C 13 83.134 0.1 . 1 . . . A 306 C C4' . 17941 1 295 . 1 1 17 17 C C5 C 13 98.477 0.1 . 1 . . . A 306 C C5 . 17941 1 296 . 1 1 17 17 C C5' C 13 66.397 0.1 . 1 . . . A 306 C C5' . 17941 1 297 . 1 1 17 17 C C6 C 13 142.676 0.1 . 1 . . . A 306 C C6 . 17941 1 298 . 1 1 17 17 C N1 N 15 152.655 0.3 . 1 . . . A 306 C N1 . 17941 1 299 . 1 1 18 18 A H1' H 1 5.761 0.01 . 1 . . . A 307 A H1' . 17941 1 300 . 1 1 18 18 A H2 H 1 7.413 0.01 . 1 . . . A 307 A H2 . 17941 1 301 . 1 1 18 18 A H2' H 1 4.75 0.01 . 1 . . . A 307 A H2' . 17941 1 302 . 1 1 18 18 A H3' H 1 4.341 0.01 . 1 . . . A 307 A H3' . 17941 1 303 . 1 1 18 18 A H4' H 1 4.462 0.01 . 1 . . . A 307 A H4' . 17941 1 304 . 1 1 18 18 A H5' H 1 4.233 0.01 . 2 . . . A 307 A H5' . 17941 1 305 . 1 1 18 18 A H5'' H 1 4.174 0.01 . 2 . . . A 307 A H5'' . 17941 1 306 . 1 1 18 18 A H8 H 1 8.13 0.01 . 1 . . . A 307 A H8 . 17941 1 307 . 1 1 18 18 A C1' C 13 92.853 0.1 . 1 . . . A 307 A C1' . 17941 1 308 . 1 1 18 18 A C2 C 13 152.828 0.1 . 1 . . . A 307 A C2 . 17941 1 309 . 1 1 18 18 A C2' C 13 75.171 0.1 . 1 . . . A 307 A C2' . 17941 1 310 . 1 1 18 18 A C3' C 13 74.556 0.1 . 1 . . . A 307 A C3' . 17941 1 311 . 1 1 18 18 A C4' C 13 83.007 0.1 . 1 . . . A 307 A C4' . 17941 1 312 . 1 1 18 18 A C5' C 13 67.987 0.1 . 1 . . . A 307 A C5' . 17941 1 313 . 1 1 18 18 A C8 C 13 141.036 0.1 . 1 . . . A 307 A C8 . 17941 1 314 . 1 1 18 18 A N9 N 15 170.026 0.3 . 1 . . . A 307 A N9 . 17941 1 315 . 1 1 19 19 G H1 H 1 13.031 0.01 . 1 . . . A 308 G H1 . 17941 1 316 . 1 1 19 19 G H1' H 1 5.533 0.01 . 1 . . . A 308 G H1' . 17941 1 317 . 1 1 19 19 G H2' H 1 4.353 0.01 . 1 . . . A 308 G H2' . 17941 1 318 . 1 1 19 19 G H3' H 1 4.305 0.01 . 1 . . . A 308 G H3' . 17941 1 319 . 1 1 19 19 G H4' H 1 4.364 0.01 . 1 . . . A 308 G H4' . 17941 1 320 . 1 1 19 19 G H5' H 1 3.981 0.01 . 2 . . . A 308 G H5' . 17941 1 321 . 1 1 19 19 G H5'' H 1 4.315 0.01 . 2 . . . A 308 G H5'' . 17941 1 322 . 1 1 19 19 G H8 H 1 7.101 0.01 . 1 . . . A 308 G H8 . 17941 1 323 . 1 1 19 19 G C1' C 13 92.976 0.1 . 1 . . . A 308 G C1' . 17941 1 324 . 1 1 19 19 G C2' C 13 75.101 0.1 . 1 . . . A 308 G C2' . 17941 1 325 . 1 1 19 19 G C3' C 13 72.841 0.1 . 1 . . . A 308 G C3' . 17941 1 326 . 1 1 19 19 G C4' C 13 82.344 0.1 . 1 . . . A 308 G C4' . 17941 1 327 . 1 1 19 19 G C5' C 13 65.715 0.1 . 1 . . . A 308 G C5' . 17941 1 328 . 1 1 19 19 G C8 C 13 136.259 0.1 . 1 . . . A 308 G C8 . 17941 1 329 . 1 1 19 19 G N1 N 15 146.243 0.3 . 1 . . . A 308 G N1 . 17941 1 330 . 1 1 19 19 G N9 N 15 169.057 0.3 . 1 . . . A 308 G N9 . 17941 1 331 . 1 1 20 20 U H1' H 1 5.423 0.01 . 1 . . . A 309 U H1' . 17941 1 332 . 1 1 20 20 U H2' H 1 4.472 0.01 . 1 . . . A 309 U H2' . 17941 1 333 . 1 1 20 20 U H3 H 1 13.693 0.01 . 1 . . . A 309 U H3 . 17941 1 334 . 1 1 20 20 U H3' H 1 4.407 0.01 . 1 . . . A 309 U H3' . 17941 1 335 . 1 1 20 20 U H4' H 1 4.32 0.01 . 1 . . . A 309 U H4' . 17941 1 336 . 1 1 20 20 U H5 H 1 4.935 0.01 . 1 . . . A 309 U H5 . 17941 1 337 . 1 1 20 20 U H5' H 1 3.966 0.01 . 2 . . . A 309 U H5' . 17941 1 338 . 1 1 20 20 U H5'' H 1 4.434 0.01 . 2 . . . A 309 U H5'' . 17941 1 339 . 1 1 20 20 U H6 H 1 7.594 0.01 . 1 . . . A 309 U H6 . 17941 1 340 . 1 1 20 20 U HO2' H 1 6.81 0.01 . 1 . . . A 309 U HO2' . 17941 1 341 . 1 1 20 20 U C1' C 13 93.394 0.1 . 1 . . . A 309 U C1' . 17941 1 342 . 1 1 20 20 U C2' C 13 75.119 0.1 . 1 . . . A 309 U C2' . 17941 1 343 . 1 1 20 20 U C3' C 13 72.061 0.1 . 1 . . . A 309 U C3' . 17941 1 344 . 1 1 20 20 U C4' C 13 82.021 0.1 . 1 . . . A 309 U C4' . 17941 1 345 . 1 1 20 20 U C5 C 13 102.905 0.1 . 1 . . . A 309 U C5 . 17941 1 346 . 1 1 20 20 U C5' C 13 64.349 0.1 . 1 . . . A 309 U C5' . 17941 1 347 . 1 1 20 20 U C6 C 13 141.217 0.1 . 1 . . . A 309 U C6 . 17941 1 348 . 1 1 20 20 U N1 N 15 145.768 0.3 . 1 . . . A 309 U N1 . 17941 1 349 . 1 1 20 20 U N3 N 15 160.585 0.3 . 1 . . . A 309 U N3 . 17941 1 350 . 1 1 21 21 G H1 H 1 12.545 0.01 . 1 . . . A 310 G H1 . 17941 1 351 . 1 1 21 21 G H1' H 1 5.696 0.01 . 1 . . . A 310 G H1' . 17941 1 352 . 1 1 21 21 G H2' H 1 4.378 0.01 . 1 . . . A 310 G H2' . 17941 1 353 . 1 1 21 21 G H3' H 1 4.366 0.01 . 1 . . . A 310 G H3' . 17941 1 354 . 1 1 21 21 G H4' H 1 4.353 0.01 . 1 . . . A 310 G H4' . 17941 1 355 . 1 1 21 21 G H5' H 1 3.991 0.01 . 2 . . . A 310 G H5' . 17941 1 356 . 1 1 21 21 G H5'' H 1 4.391 0.01 . 2 . . . A 310 G H5'' . 17941 1 357 . 1 1 21 21 G H8 H 1 7.498 0.01 . 1 . . . A 310 G H8 . 17941 1 358 . 1 1 21 21 G HO2' H 1 6.885 0.01 . 1 . . . A 310 G HO2' . 17941 1 359 . 1 1 21 21 G C1' C 13 92.815 0.1 . 1 . . . A 310 G C1' . 17941 1 360 . 1 1 21 21 G C2' C 13 75.43 0.1 . 1 . . . A 310 G C2' . 17941 1 361 . 1 1 21 21 G C3' C 13 72.629 0.1 . 1 . . . A 310 G C3' . 17941 1 362 . 1 1 21 21 G C4' C 13 81.843 0.1 . 1 . . . A 310 G C4' . 17941 1 363 . 1 1 21 21 G C5' C 13 65.188 0.1 . 1 . . . A 310 G C5' . 17941 1 364 . 1 1 21 21 G C8 C 13 136.056 0.1 . 1 . . . A 310 G C8 . 17941 1 365 . 1 1 21 21 G N1 N 15 145.922 0.3 . 1 . . . A 310 G N1 . 17941 1 366 . 1 1 21 21 G N9 N 15 170.313 0.3 . 1 . . . A 310 G N9 . 17941 1 367 . 1 1 22 22 U H1' H 1 5.481 0.01 . 1 . . . A 311 U H1' . 17941 1 368 . 1 1 22 22 U H2' H 1 4.163 0.01 . 1 . . . A 311 U H2' . 17941 1 369 . 1 1 22 22 U H3 H 1 12.96 0.01 . 1 . . . A 311 U H3 . 17941 1 370 . 1 1 22 22 U H3' H 1 4.423 0.01 . 1 . . . A 311 U H3' . 17941 1 371 . 1 1 22 22 U H4' H 1 4.249 0.01 . 1 . . . A 311 U H4' . 17941 1 372 . 1 1 22 22 U H5 H 1 5.28 0.01 . 1 . . . A 311 U H5 . 17941 1 373 . 1 1 22 22 U H5' H 1 3.952 0.01 . 2 . . . A 311 U H5' . 17941 1 374 . 1 1 22 22 U H5'' H 1 4.366 0.01 . 2 . . . A 311 U H5'' . 17941 1 375 . 1 1 22 22 U H6 H 1 7.537 0.01 . 1 . . . A 311 U H6 . 17941 1 376 . 1 1 22 22 U HO2' H 1 6.907 0.01 . 1 . . . A 311 U HO2' . 17941 1 377 . 1 1 22 22 U C1' C 13 92.938 0.1 . 1 . . . A 311 U C1' . 17941 1 378 . 1 1 22 22 U C2' C 13 75.789 0.1 . 1 . . . A 311 U C2' . 17941 1 379 . 1 1 22 22 U C3' C 13 72.61 0.1 . 1 . . . A 311 U C3' . 17941 1 380 . 1 1 22 22 U C4' C 13 82.586 0.1 . 1 . . . A 311 U C4' . 17941 1 381 . 1 1 22 22 U C5 C 13 104.108 0.1 . 1 . . . A 311 U C5 . 17941 1 382 . 1 1 22 22 U C5' C 13 64.376 0.1 . 1 . . . A 311 U C5' . 17941 1 383 . 1 1 22 22 U C6 C 13 140.409 0.1 . 1 . . . A 311 U C6 . 17941 1 384 . 1 1 22 22 U N1 N 15 145.333 0.3 . 1 . . . A 311 U N1 . 17941 1 385 . 1 1 23 23 A H1' H 1 5.782 0.01 . 1 . . . A 312 A H1' . 17941 1 386 . 1 1 23 23 A H2 H 1 7.106 0.01 . 1 . . . A 312 A H2 . 17941 1 387 . 1 1 23 23 A H2' H 1 4.594 0.01 . 1 . . . A 312 A H2' . 17941 1 388 . 1 1 23 23 A H3' H 1 4.529 0.01 . 1 . . . A 312 A H3' . 17941 1 389 . 1 1 23 23 A H4' H 1 4.476 0.01 . 1 . . . A 312 A H4' . 17941 1 390 . 1 1 23 23 A H5' H 1 4.053 0.01 . 2 . . . A 312 A H5' . 17941 1 391 . 1 1 23 23 A H5'' H 1 4.207 0.01 . 2 . . . A 312 A H5'' . 17941 1 392 . 1 1 23 23 A H8 H 1 8.095 0.01 . 1 . . . A 312 A H8 . 17941 1 393 . 1 1 23 23 A C1' C 13 90.327 0.1 . 1 . . . A 312 A C1' . 17941 1 394 . 1 1 23 23 A C2 C 13 153.897 0.1 . 1 . . . A 312 A C2 . 17941 1 395 . 1 1 23 23 A C2' C 13 75.111 0.1 . 1 . . . A 312 A C2' . 17941 1 396 . 1 1 23 23 A C3' C 13 75.81 0.1 . 1 . . . A 312 A C3' . 17941 1 397 . 1 1 23 23 A C4' C 13 83.11 0.1 . 1 . . . A 312 A C4' . 17941 1 398 . 1 1 23 23 A C5' C 13 66.909 0.1 . 1 . . . A 312 A C5' . 17941 1 399 . 1 1 23 23 A C8 C 13 140.957 0.1 . 1 . . . A 312 A C8 . 17941 1 400 . 1 1 23 23 A N9 N 15 167.568 0.3 . 1 . . . A 312 A N9 . 17941 1 401 . 1 1 24 24 G H1 H 1 12.738 0.01 . 1 . . . A 313 G H1 . 17941 1 402 . 1 1 24 24 G H1' H 1 5.712 0.01 . 1 . . . A 313 G H1' . 17941 1 403 . 1 1 24 24 G H2' H 1 4.633 0.01 . 1 . . . A 313 G H2' . 17941 1 404 . 1 1 24 24 G H3' H 1 4.332 0.01 . 1 . . . A 313 G H3' . 17941 1 405 . 1 1 24 24 G H4' H 1 4.392 0.01 . 1 . . . A 313 G H4' . 17941 1 406 . 1 1 24 24 G H5' H 1 4.148 0.01 . 2 . . . A 313 G H5' . 17941 1 407 . 1 1 24 24 G H5'' H 1 4.265 0.01 . 2 . . . A 313 G H5'' . 17941 1 408 . 1 1 24 24 G H8 H 1 7.453 0.01 . 1 . . . A 313 G H8 . 17941 1 409 . 1 1 24 24 G C1' C 13 92.887 0.1 . 1 . . . A 313 G C1' . 17941 1 410 . 1 1 24 24 G C2' C 13 74.951 0.1 . 1 . . . A 313 G C2' . 17941 1 411 . 1 1 24 24 G C3' C 13 73.761 0.1 . 1 . . . A 313 G C3' . 17941 1 412 . 1 1 24 24 G C4' C 13 82.622 0.1 . 1 . . . A 313 G C4' . 17941 1 413 . 1 1 24 24 G C5' C 13 67.613 0.1 . 1 . . . A 313 G C5' . 17941 1 414 . 1 1 24 24 G C8 C 13 137.019 0.1 . 1 . . . A 313 G C8 . 17941 1 415 . 1 1 24 24 G N1 N 15 145.982 0.3 . 1 . . . A 313 G N1 . 17941 1 416 . 1 1 24 24 G N9 N 15 169.607 0.3 . 1 . . . A 313 G N9 . 17941 1 417 . 1 1 25 25 G H1 H 1 13.392 0.01 . 1 . . . A 314 G H1 . 17941 1 418 . 1 1 25 25 G H1' H 1 5.75 0.01 . 1 . . . A 314 G H1' . 17941 1 419 . 1 1 25 25 G H2' H 1 4.579 0.01 . 1 . . . A 314 G H2' . 17941 1 420 . 1 1 25 25 G H3' H 1 4.317 0.01 . 1 . . . A 314 G H3' . 17941 1 421 . 1 1 25 25 G H4' H 1 4.438 0.01 . 1 . . . A 314 G H4' . 17941 1 422 . 1 1 25 25 G H5' H 1 3.99 0.01 . 2 . . . A 314 G H5' . 17941 1 423 . 1 1 25 25 G H5'' H 1 4.448 0.01 . 2 . . . A 314 G H5'' . 17941 1 424 . 1 1 25 25 G H8 H 1 7.163 0.01 . 1 . . . A 314 G H8 . 17941 1 425 . 1 1 25 25 G HO2' H 1 6.813 0.01 . 1 . . . A 314 G HO2' . 17941 1 426 . 1 1 25 25 G C1' C 13 93.14 0.1 . 1 . . . A 314 G C1' . 17941 1 427 . 1 1 25 25 G C2' C 13 75.098 0.1 . 1 . . . A 314 G C2' . 17941 1 428 . 1 1 25 25 G C3' C 13 72.43 0.1 . 1 . . . A 314 G C3' . 17941 1 429 . 1 1 25 25 G C4' C 13 82.043 0.1 . 1 . . . A 314 G C4' . 17941 1 430 . 1 1 25 25 G C5' C 13 64.951 0.1 . 1 . . . A 314 G C5' . 17941 1 431 . 1 1 25 25 G C8 C 13 136.073 0.1 . 1 . . . A 314 G C8 . 17941 1 432 . 1 1 25 25 G N1 N 15 147.003 0.3 . 1 . . . A 314 G N1 . 17941 1 433 . 1 1 25 25 G N9 N 15 169.739 0.3 . 1 . . . A 314 G N9 . 17941 1 434 . 1 1 26 26 U H1' H 1 5.456 0.01 . 1 . . . A 315 U H1' . 17941 1 435 . 1 1 26 26 U H2' H 1 3.994 0.01 . 1 . . . A 315 U H2' . 17941 1 436 . 1 1 26 26 U H3 H 1 12.213 0.01 . 1 . . . A 315 U H3 . 17941 1 437 . 1 1 26 26 U H3' H 1 4.408 0.01 . 1 . . . A 315 U H3' . 17941 1 438 . 1 1 26 26 U H4' H 1 4.283 0.01 . 1 . . . A 315 U H4' . 17941 1 439 . 1 1 26 26 U H5 H 1 5.317 0.01 . 1 . . . A 315 U H5 . 17941 1 440 . 1 1 26 26 U H5' H 1 3.944 0.01 . 2 . . . A 315 U H5' . 17941 1 441 . 1 1 26 26 U H5'' H 1 4.426 0.01 . 2 . . . A 315 U H5'' . 17941 1 442 . 1 1 26 26 U H6 H 1 7.658 0.01 . 1 . . . A 315 U H6 . 17941 1 443 . 1 1 26 26 U C1' C 13 94.395 0.1 . 1 . . . A 315 U C1' . 17941 1 444 . 1 1 26 26 U C2' C 13 75.505 0.1 . 1 . . . A 315 U C2' . 17941 1 445 . 1 1 26 26 U C3' C 13 72.018 0.1 . 1 . . . A 315 U C3' . 17941 1 446 . 1 1 26 26 U C4' C 13 82.486 0.1 . 1 . . . A 315 U C4' . 17941 1 447 . 1 1 26 26 U C5 C 13 103.843 0.1 . 1 . . . A 315 U C5 . 17941 1 448 . 1 1 26 26 U C5' C 13 63.991 0.1 . 1 . . . A 315 U C5' . 17941 1 449 . 1 1 26 26 U C6 C 13 140.697 0.1 . 1 . . . A 315 U C6 . 17941 1 450 . 1 1 26 26 U N1 N 15 145.573 0.3 . 1 . . . A 315 U N1 . 17941 1 451 . 1 1 26 26 U N3 N 15 157.485 0.3 . 1 . . . A 315 U N3 . 17941 1 452 . 1 1 27 27 C H1' H 1 6.091 0.01 . 1 . . . A 316 C H1' . 17941 1 453 . 1 1 27 27 C H2' H 1 4.563 0.01 . 1 . . . A 316 C H2' . 17941 1 454 . 1 1 27 27 C H3' H 1 4.912 0.01 . 1 . . . A 316 C H3' . 17941 1 455 . 1 1 27 27 C H4' H 1 4.264 0.01 . 1 . . . A 316 C H4' . 17941 1 456 . 1 1 27 27 C H5 H 1 5.589 0.01 . 1 . . . A 316 C H5 . 17941 1 457 . 1 1 27 27 C H5' H 1 3.985 0.01 . 2 . . . A 316 C H5' . 17941 1 458 . 1 1 27 27 C H5'' H 1 4.487 0.01 . 2 . . . A 316 C H5'' . 17941 1 459 . 1 1 27 27 C H6 H 1 7.459 0.01 . 1 . . . A 316 C H6 . 17941 1 460 . 1 1 27 27 C H41 H 1 6.971 0.01 . 2 . . . A 316 C H41 . 17941 1 461 . 1 1 27 27 C H42 H 1 8.578 0.01 . 2 . . . A 316 C H42 . 17941 1 462 . 1 1 27 27 C C1' C 13 91.512 0.1 . 1 . . . A 316 C C1' . 17941 1 463 . 1 1 27 27 C C2' C 13 84.989 0.1 . 1 . . . A 316 C C2' . 17941 1 464 . 1 1 27 27 C C3' C 13 77.597 0.1 . 1 . . . A 316 C C3' . 17941 1 465 . 1 1 27 27 C C4' C 13 85.321 0.1 . 1 . . . A 316 C C4' . 17941 1 466 . 1 1 27 27 C C5 C 13 98.912 0.1 . 1 . . . A 316 C C5 . 17941 1 467 . 1 1 27 27 C C5' C 13 65.704 0.1 . 1 . . . A 316 C C5' . 17941 1 468 . 1 1 27 27 C C6 C 13 143.014 0.1 . 1 . . . A 316 C C6 . 17941 1 469 . 1 1 27 27 C N1 N 15 150.909 0.3 . 1 . . . A 316 C N1 . 17941 1 470 . 1 1 27 27 C N4 N 15 97.095 0.3 . 1 . . . A 316 C N4 . 17941 1 471 . 1 1 27 27 C P P 31 -1.498 0.000 . 1 . . . A 316 C P . 17941 1 stop_ save_