data_19692 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19692 _Entry.Title ; NMR Localization of Divalent Cations at the Active Site of the Neurospora VS Ribozyme Provides Insights Into RNA-Metal Ion Interactions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-12-19 _Entry.Accession_date 2013-12-19 _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 Eric Bonneau . . . 19692 2 Pascale Legault . . . 19692 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' . 19692 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ribozyme . 19692 RNA . 19692 'Varkud Satellite' . 19692 VS . 19692 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19692 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 173 19692 '15N chemical shifts' 91 19692 '1H chemical shifts' 232 19692 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-01-31 2013-12-19 update BMRB 'update entry citation' 19692 1 . . 2014-01-21 2013-12-19 original author 'original release' 19692 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17292 'A730 loop of the Neurospora VS ribozyme' 19692 PDB 2L5Z . 19692 PDB 2MIS 'BMRB Entry Tracking System' 19692 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19692 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24364590 _Citation.Full_citation . _Citation.Title 'NMR Localization of Divalent Cations at the Active Site of the Neurospora VS Ribozyme Provides Insights into RNA-Metal-Ion Interactions.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 53 _Citation.Journal_issue 3 _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 579 _Citation.Page_last 590 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Eric Bonneau . . . 19692 1 2 Pascale Legault . . . 19692 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19692 _Assembly.ID 1 _Assembly.Name 'Divalent Cations at the Active Site of the Neurospora VS Ribozyme' _Assembly.BMRB_code . _Assembly.Number_of_components 15 _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 (26-MER)' 1 $RNA_(26-MER) A . yes native no no . . . 19692 1 2 'MAGNESIUM ION_1' 2 $entity_MG B . no native no no . . . 19692 1 3 'MAGNESIUM ION_2' 2 $entity_MG C . no native no no . . . 19692 1 4 'MAGNESIUM ION_3' 2 $entity_MG D . no native no no . . . 19692 1 5 'MAGNESIUM ION_4' 2 $entity_MG E . no native no no . . . 19692 1 6 'MAGNESIUM ION_5' 2 $entity_MG F . no native no no . . . 19692 1 7 water_1 3 $entity_HOH G . no native no no . . . 19692 1 8 water_2 3 $entity_HOH H . no native no no . . . 19692 1 9 water_3 3 $entity_HOH I . no native no no . . . 19692 1 10 water_4 3 $entity_HOH J . no native no no . . . 19692 1 11 water_5 3 $entity_HOH K . no native no no . . . 19692 1 12 water_6 3 $entity_HOH L . no native no no . . . 19692 1 13 water_7 3 $entity_HOH M . no native no no . . . 19692 1 14 water_8 3 $entity_HOH N . no native no no . . . 19692 1 15 water_9 3 $entity_HOH O . no native no no . . . 19692 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_(26-MER) _Entity.Sf_category entity _Entity.Sf_framecode RNA_(26-MER) _Entity.Entry_ID 19692 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_(26-MER) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAGCUGCAGCACGAAAGUGA CGGCUC ; _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8421.162 _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 . 19692 1 2 . A . 19692 1 3 . G . 19692 1 4 . C . 19692 1 5 . U . 19692 1 6 . G . 19692 1 7 . C . 19692 1 8 . A . 19692 1 9 . G . 19692 1 10 . C . 19692 1 11 . A . 19692 1 12 . C . 19692 1 13 . G . 19692 1 14 . A . 19692 1 15 . A . 19692 1 16 . A . 19692 1 17 . G . 19692 1 18 . U . 19692 1 19 . G . 19692 1 20 . A . 19692 1 21 . C . 19692 1 22 . G . 19692 1 23 . G . 19692 1 24 . C . 19692 1 25 . U . 19692 1 26 . C . 19692 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 19692 1 . A 2 2 19692 1 . G 3 3 19692 1 . C 4 4 19692 1 . U 5 5 19692 1 . G 6 6 19692 1 . C 7 7 19692 1 . A 8 8 19692 1 . G 9 9 19692 1 . C 10 10 19692 1 . A 11 11 19692 1 . C 12 12 19692 1 . G 13 13 19692 1 . A 14 14 19692 1 . A 15 15 19692 1 . A 16 16 19692 1 . G 17 17 19692 1 . U 18 18 19692 1 . G 19 19 19692 1 . A 20 20 19692 1 . C 21 21 19692 1 . G 22 22 19692 1 . G 23 23 19692 1 . C 24 24 19692 1 . U 25 25 19692 1 . C 26 26 19692 1 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 19692 _Entity.ID 2 _Entity.BMRB_code MG _Entity.Name entity_MG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MAGNESIUM ION' BMRB 19692 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 19692 2 MG 'Three letter code' 19692 2 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 1 MG $chem_comp_MG 19692 2 stop_ save_ save_entity_HOH _Entity.Sf_category entity _Entity.Sf_framecode entity_HOH _Entity.Entry_ID 19692 _Entity.ID 3 _Entity.BMRB_code HOH _Entity.Name entity_HOH _Entity.Type water _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HOH _Entity.Nonpolymer_comp_label $chem_comp_HOH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18.015 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID WATER BMRB 19692 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID WATER BMRB 19692 3 HOH 'Three letter code' 19692 3 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 1 HOH $chem_comp_HOH 19692 3 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 19692 _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_(26-MER) . 5141 organism . 'Neurospora crassa' 'Neurospora crassa' . . Eukaryota Fungi Neurospora crassa . . . . . . . . . . . . . . . . . . . . . 19692 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 19692 _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_(26-MER) . 'enzymatic semisynthesis' Neurospora . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19692 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 19692 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Mg/q+2 InChI InChI 1.03 19692 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 19692 MG [Mg++] SMILES CACTVS 3.341 19692 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 19692 MG [Mg+2] SMILES ACDLabs 10.04 19692 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 19692 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19692 MG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 19692 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19692 MG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID MG MG MG MG . MG . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 19692 MG stop_ save_ save_chem_comp_HOH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HOH _Chem_comp.Entry_ID 19692 _Chem_comp.ID HOH _Chem_comp.Provenance PDB _Chem_comp.Name WATER _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HOH _Chem_comp.PDB_code HOH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MTO _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HOH _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/H2O/h1H2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 O' _Chem_comp.Formula_weight 18.015 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1NHE _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/H2O/h1H2 InChI InChI 1.03 19692 HOH O SMILES ACDLabs 10.04 19692 HOH O SMILES CACTVS 3.341 19692 HOH O SMILES 'OpenEye OEToolkits' 1.5.0 19692 HOH O SMILES_CANONICAL CACTVS 3.341 19692 HOH O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19692 HOH XLYOFNOQVPJJNP-UHFFFAOYSA-N InChIKey InChI 1.03 19692 HOH stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID oxidane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19692 HOH water 'SYSTEMATIC NAME' ACDLabs 10.04 19692 HOH stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O O O O . O . . N 0 . . . 1 no no . . . . -23.107 . 18.401 . -21.626 . -0.064 0.000 0.000 1 . 19692 HOH H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -22.157 . 18.401 . -21.626 . 0.512 0.000 -0.776 2 . 19692 HOH H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -23.424 . 18.401 . -20.730 . 0.512 0.000 0.776 3 . 19692 HOH stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O H1 no N 1 . 19692 HOH 2 . SING O H2 no N 2 . 19692 HOH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19692 _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 (26-MER)' '[U-100% 15N]' . . 1 $RNA_(26-MER) . . 1 . . mM . . . . 19692 1 2 Mg2+ 'naturall abundance' . . . . . . 5 . . mM . . . . 19692 1 3 KCl 'naturall abundance' . . . . . . 50 . . mM . . . . 19692 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19692 _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 (26-MER)' '[U-100% 13C; U-100% 15N]' . . 1 $RNA_(26-MER) . . 0.9 . . mM . . . . 19692 2 2 Mg2+ 'naturall abundance' . . . . . . 5 . . mM . . . . 19692 2 3 KCl 'naturall abundance' . . . . . . 50 . . mM . . . . 19692 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19692 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (26-MER)' phosphorothioate . . 1 $RNA_(26-MER) . . . 0.2 0.4 mM . . . . 19692 3 2 Mg2+ 'naturall abundance' . . . . . . 5 . . mM . . . . 19692 3 3 KCl 'naturall abundance' . . . . . . 50 . . mM . . . . 19692 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 19692 _Sample.ID 4 _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 (26-MER)' '[U-100% 13C; U-100% 15N]' . . 1 $RNA_(26-MER) . . 0.9 . . mM . . . . 19692 4 2 Mg2+ 'naturall abundance' . . . . . . 5 . . mM . . . . 19692 4 3 KCl 'naturall abundance' . . . . . . 50 . . mM . . . . 19692 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 19692 _Sample_condition_list.ID 1 _Sample_condition_list.Details '5mM Mg2+, 50 mM KCl' 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' 55 . mM 19692 1 pH 6.5 . pH 19692 1 pressure 1 . atm 19692 1 temperature 273 . K 19692 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 19692 _Sample_condition_list.ID 2 _Sample_condition_list.Details '5mM Mg2+, 50 mM KCl' 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' 55 . mM 19692 2 pH 6.5 . pH 19692 2 pressure 1 . atm 19692 2 temperature 273 . K 19692 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 19692 _Sample_condition_list.ID 3 _Sample_condition_list.Details '5mM Mg2+/Cd2+, 50 mM KCl' 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' 55 . mM 19692 3 pH 6.5 . pH 19692 3 pressure 1 . atm 19692 3 temperature 273 . K 19692 3 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19692 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19692 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19692 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 19692 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 19692 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19692 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19692 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19692 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19692 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500 _NMR_spectrometer.Entry_ID 19692 _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_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600 _NMR_spectrometer.Entry_ID 19692 _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 19692 _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 1 500 Varian INOVA . 500 . . . 19692 1 2 600 Varian INOVA . 600 . . . 19692 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 19692 _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 anisotropic . . 1 $sample_conditions_1 . . . 1 $500 . . . . . . . . . . . . . . . . 19692 1 2 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $500 . . . . . . . . . . . . . . . . 19692 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $600 . . . . . . . . . . . . . . . . 19692 1 4 '2D 1H-15N HSQC long-range' no . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 2 $600 . . . . . . . . . . . . . . . . 19692 1 5 '1D 31P' no . . . . . . . . . . 3 $sample_3 anisotropic . . 3 $sample_conditions_3 . . . 1 $500 . . . . . . . . . . . . . . . . 19692 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 19692 _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 . . . . . . . . . 19692 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19692 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19692 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 19692 _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 ; Chemical shift were derived in a previous study (BMRB 17292). This entry (19692) and the previous entry (17292) consists of the NMR structure of the same RNA stem-loop. However, the main difference is that in the current entry, we localized the Mg2+ ions present in the stem-loop and we produced a new pdb file containing these heteroatoms. Since the two structures are slightly different and contains new chemical groups, we felt the need to produce a new and independent BMRB entry. ; _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 5 '1D 31P' . . . 19692 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $NMRView . . 19692 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 12.19 0.01 . 1 . . . A 1 G H1 . 19692 1 2 . 1 1 1 1 G H1' H 1 5.61 0.01 . 1 . . . A 1 G H1' . 19692 1 3 . 1 1 1 1 G H2' H 1 4.76 0.01 . 1 . . . A 1 G H2' . 19692 1 4 . 1 1 1 1 G H3' H 1 4.64 0.01 . 1 . . . A 1 G H3' . 19692 1 5 . 1 1 1 1 G H4' H 1 4.30 0.01 . 1 . . . A 1 G H4' . 19692 1 6 . 1 1 1 1 G H5' H 1 4.02 0.01 . 2 . . . A 1 G H5' . 19692 1 7 . 1 1 1 1 G H5'' H 1 3.91 0.01 . 2 . . . A 1 G H5'' . 19692 1 8 . 1 1 1 1 G H8 H 1 7.99 0.01 . 1 . . . A 1 G H8 . 19692 1 9 . 1 1 1 1 G C1' C 13 92.6 0.40 . 1 . . . A 1 G C1' . 19692 1 10 . 1 1 1 1 G C2' C 13 75.1 0.40 . 1 . . . A 1 G C2' . 19692 1 11 . 1 1 1 1 G C3' C 13 75.5 0.40 . 1 . . . A 1 G C3' . 19692 1 12 . 1 1 1 1 G C4' C 13 84.6 0.40 . 1 . . . A 1 G C4' . 19692 1 13 . 1 1 1 1 G C5' C 13 62.2 0.40 . 1 . . . A 1 G C5' . 19692 1 14 . 1 1 1 1 G C8 C 13 138.8 0.40 . 1 . . . A 1 G C8 . 19692 1 15 . 1 1 1 1 G N1 N 15 145.9 0.10 . 1 . . . A 1 G N1 . 19692 1 16 . 1 1 1 1 G N7 N 15 231.3 0.20 . 1 . . . A 1 G N7 . 19692 1 17 . 1 1 1 1 G N9 N 15 169.7 0.20 . 1 . . . A 1 G N9 . 19692 1 18 . 1 1 2 2 A H1' H 1 6.06 0.01 . 1 . . . A 2 A H1' . 19692 1 19 . 1 1 2 2 A H2 H 1 7.59 0.01 . 1 . . . A 2 A H2 . 19692 1 20 . 1 1 2 2 A H2' H 1 4.70 0.01 . 1 . . . A 2 A H2' . 19692 1 21 . 1 1 2 2 A H3' H 1 4.81 0.01 . 1 . . . A 2 A H3' . 19692 1 22 . 1 1 2 2 A H4' H 1 4.58 0.01 . 1 . . . A 2 A H4' . 19692 1 23 . 1 1 2 2 A H5' H 1 4.63 0.01 . 2 . . . A 2 A H5' . 19692 1 24 . 1 1 2 2 A H5'' H 1 4.25 0.01 . 2 . . . A 2 A H5'' . 19692 1 25 . 1 1 2 2 A H8 H 1 8.09 0.01 . 1 . . . A 2 A H8 . 19692 1 26 . 1 1 2 2 A C1' C 13 92.8 0.40 . 1 . . . A 2 A C1' . 19692 1 27 . 1 1 2 2 A C2 C 13 153.4 0.40 . 1 . . . A 2 A C2 . 19692 1 28 . 1 1 2 2 A C2' C 13 75.6 0.40 . 1 . . . A 2 A C2' . 19692 1 29 . 1 1 2 2 A C3' C 13 72.7 0.40 . 1 . . . A 2 A C3' . 19692 1 30 . 1 1 2 2 A C4' C 13 82.1 0.40 . 1 . . . A 2 A C4' . 19692 1 31 . 1 1 2 2 A C5' C 13 64.8 0.40 . 1 . . . A 2 A C5' . 19692 1 32 . 1 1 2 2 A C8 C 13 140.0 0.40 . 1 . . . A 2 A C8 . 19692 1 33 . 1 1 2 2 A N1 N 15 221.4 0.20 . 1 . . . A 2 A N1 . 19692 1 34 . 1 1 2 2 A N3 N 15 213.1 0.20 . 1 . . . A 2 A N3 . 19692 1 35 . 1 1 2 2 A N6 N 15 82.4 0.20 . 1 . . . A 2 A N6 . 19692 1 36 . 1 1 2 2 A N7 N 15 228.7 0.20 . 1 . . . A 2 A N7 . 19692 1 37 . 1 1 2 2 A N9 N 15 171.2 0.20 . 1 . . . A 2 A N9 . 19692 1 38 . 1 1 3 3 G H1 H 1 13.51 0.01 . 1 . . . A 3 G H1 . 19692 1 39 . 1 1 3 3 G H1' H 1 5.72 0.01 . 1 . . . A 3 G H1' . 19692 1 40 . 1 1 3 3 G H2' H 1 4.46 0.01 . 1 . . . A 3 G H2' . 19692 1 41 . 1 1 3 3 G H3' H 1 4.50 0.01 . 1 . . . A 3 G H3' . 19692 1 42 . 1 1 3 3 G H4' H 1 4.50 0.01 . 1 . . . A 3 G H4' . 19692 1 43 . 1 1 3 3 G H5' H 1 4.53 0.01 . 2 . . . A 3 G H5' . 19692 1 44 . 1 1 3 3 G H5'' H 1 4.13 0.01 . 2 . . . A 3 G H5'' . 19692 1 45 . 1 1 3 3 G H8 H 1 7.38 0.01 . 1 . . . A 3 G H8 . 19692 1 46 . 1 1 3 3 G C1' C 13 92.5 0.40 . 1 . . . A 3 G C1' . 19692 1 47 . 1 1 3 3 G C2' C 13 75.4 0.40 . 1 . . . A 3 G C2' . 19692 1 48 . 1 1 3 3 G C3' C 13 72.7 0.40 . 1 . . . A 3 G C3' . 19692 1 49 . 1 1 3 3 G C4' C 13 81.8 0.40 . 1 . . . A 3 G C4' . 19692 1 50 . 1 1 3 3 G C5' C 13 65.3 0.40 . 1 . . . A 3 G C5' . 19692 1 51 . 1 1 3 3 G C8 C 13 135.8 0.40 . 1 . . . A 3 G C8 . 19692 1 52 . 1 1 3 3 G N1 N 15 148.2 0.10 . 1 . . . A 3 G N1 . 19692 1 53 . 1 1 3 3 G N2 N 15 75.6 0.10 . 1 . . . A 3 G N2 . 19692 1 54 . 1 1 3 3 G N7 N 15 233.7 0.20 . 1 . . . A 3 G N7 . 19692 1 55 . 1 1 3 3 G N9 N 15 169.7 0.20 . 1 . . . A 3 G N9 . 19692 1 56 . 1 1 4 4 C H1' H 1 5.54 0.01 . 1 . . . A 4 C H1' . 19692 1 57 . 1 1 4 4 C H2' H 1 4.62 0.01 . 1 . . . A 4 C H2' . 19692 1 58 . 1 1 4 4 C H3' H 1 4.31 0.01 . 1 . . . A 4 C H3' . 19692 1 59 . 1 1 4 4 C H4' H 1 4.45 0.01 . 1 . . . A 4 C H4' . 19692 1 60 . 1 1 4 4 C H5 H 1 5.16 0.01 . 1 . . . A 4 C H5 . 19692 1 61 . 1 1 4 4 C H5' H 1 4.55 0.01 . 2 . . . A 4 C H5' . 19692 1 62 . 1 1 4 4 C H5'' H 1 4.10 0.01 . 2 . . . A 4 C H5'' . 19692 1 63 . 1 1 4 4 C H6 H 1 7.56 0.01 . 1 . . . A 4 C H6 . 19692 1 64 . 1 1 4 4 C H41 H 1 8.35 0.01 . 2 . . . A 4 C H41 . 19692 1 65 . 1 1 4 4 C H42 H 1 6.73 0.01 . 2 . . . A 4 C H42 . 19692 1 66 . 1 1 4 4 C C1' C 13 93.7 0.40 . 1 . . . A 4 C C1' . 19692 1 67 . 1 1 4 4 C C2' C 13 75.3 0.40 . 1 . . . A 4 C C2' . 19692 1 68 . 1 1 4 4 C C3' C 13 72.0 0.40 . 1 . . . A 4 C C3' . 19692 1 69 . 1 1 4 4 C C4' C 13 82.0 0.40 . 1 . . . A 4 C C4' . 19692 1 70 . 1 1 4 4 C C5 C 13 97.1 0.40 . 1 . . . A 4 C C5 . 19692 1 71 . 1 1 4 4 C C5' C 13 64.3 0.40 . 1 . . . A 4 C C5' . 19692 1 72 . 1 1 4 4 C C6 C 13 140.6 0.40 . 1 . . . A 4 C C6 . 19692 1 73 . 1 1 4 4 C N1 N 15 151.7 0.10 . 1 . . . A 4 C N1 . 19692 1 74 . 1 1 4 4 C N3 N 15 196.1 0.50 . 1 . . . A 4 C N3 . 19692 1 75 . 1 1 4 4 C N4 N 15 99.0 0.10 . 1 . . . A 4 C N4 . 19692 1 76 . 1 1 5 5 U H1' H 1 5.65 0.01 . 1 . . . A 5 U H1' . 19692 1 77 . 1 1 5 5 U H2' H 1 4.15 0.01 . 1 . . . A 5 U H2' . 19692 1 78 . 1 1 5 5 U H3 H 1 11.51 0.01 . 1 . . . A 5 U H3 . 19692 1 79 . 1 1 5 5 U H3' H 1 4.56 0.01 . 1 . . . A 5 U H3' . 19692 1 80 . 1 1 5 5 U H4' H 1 4.41 0.01 . 1 . . . A 5 U H4' . 19692 1 81 . 1 1 5 5 U H5 H 1 5.71 0.01 . 1 . . . A 5 U H5 . 19692 1 82 . 1 1 5 5 U H5' H 1 4.55 0.01 . 2 . . . A 5 U H5' . 19692 1 83 . 1 1 5 5 U H5'' H 1 4.11 0.01 . 2 . . . A 5 U H5'' . 19692 1 84 . 1 1 5 5 U H6 H 1 7.83 0.01 . 1 . . . A 5 U H6 . 19692 1 85 . 1 1 5 5 U C1' C 13 94.7 0.40 . 1 . . . A 5 U C1' . 19692 1 86 . 1 1 5 5 U C2' C 13 75.5 0.40 . 1 . . . A 5 U C2' . 19692 1 87 . 1 1 5 5 U C3' C 13 73.0 0.40 . 1 . . . A 5 U C3' . 19692 1 88 . 1 1 5 5 U C4' C 13 82.8 0.40 . 1 . . . A 5 U C4' . 19692 1 89 . 1 1 5 5 U C5 C 13 105.9 0.40 . 1 . . . A 5 U C5 . 19692 1 90 . 1 1 5 5 U C5' C 13 65.2 0.40 . 1 . . . A 5 U C5' . 19692 1 91 . 1 1 5 5 U C6 C 13 141.3 0.40 . 1 . . . A 5 U C6 . 19692 1 92 . 1 1 5 5 U N1 N 15 146.1 0.10 . 1 . . . A 5 U N1 . 19692 1 93 . 1 1 5 5 U N3 N 15 158.0 0.10 . 1 . . . A 5 U N3 . 19692 1 94 . 1 1 6 6 G H1 H 1 13.08 0.01 . 1 . . . A 6 G H1 . 19692 1 95 . 1 1 6 6 G H1' H 1 5.68 0.01 . 1 . . . A 6 G H1' . 19692 1 96 . 1 1 6 6 G H2' H 1 4.15 0.01 . 1 . . . A 6 G H2' . 19692 1 97 . 1 1 6 6 G H3' H 1 4.85 0.01 . 1 . . . A 6 G H3' . 19692 1 98 . 1 1 6 6 G H4' H 1 4.38 0.01 . 1 . . . A 6 G H4' . 19692 1 99 . 1 1 6 6 G H5' H 1 4.52 0.01 . 2 . . . A 6 G H5' . 19692 1 100 . 1 1 6 6 G H5'' H 1 4.18 0.01 . 2 . . . A 6 G H5'' . 19692 1 101 . 1 1 6 6 G H8 H 1 8.02 0.01 . 1 . . . A 6 G H8 . 19692 1 102 . 1 1 6 6 G C1' C 13 90.2 0.40 . 1 . . . A 6 G C1' . 19692 1 103 . 1 1 6 6 G C2' C 13 77.1 0.40 . 1 . . . A 6 G C2' . 19692 1 104 . 1 1 6 6 G C3' C 13 75.5 0.40 . 1 . . . A 6 G C3' . 19692 1 105 . 1 1 6 6 G C4' C 13 83.6 0.40 . 1 . . . A 6 G C4' . 19692 1 106 . 1 1 6 6 G C5' C 13 65.9 0.40 . 1 . . . A 6 G C5' . 19692 1 107 . 1 1 6 6 G C8 C 13 138.7 0.40 . 1 . . . A 6 G C8 . 19692 1 108 . 1 1 6 6 G N1 N 15 148.1 0.10 . 1 . . . A 6 G N1 . 19692 1 109 . 1 1 6 6 G N7 N 15 235.7 0.20 . 1 . . . A 6 G N7 . 19692 1 110 . 1 1 6 6 G N9 N 15 170.0 0.20 . 1 . . . A 6 G N9 . 19692 1 111 . 1 1 7 7 C H1' H 1 5.94 0.01 . 1 . . . A 7 C H1' . 19692 1 112 . 1 1 7 7 C H2' H 1 4.47 0.01 . 1 . . . A 7 C H2' . 19692 1 113 . 1 1 7 7 C H3' H 1 4.65 0.01 . 1 . . . A 7 C H3' . 19692 1 114 . 1 1 7 7 C H4' H 1 4.46 0.01 . 1 . . . A 7 C H4' . 19692 1 115 . 1 1 7 7 C H5 H 1 5.68 0.01 . 1 . . . A 7 C H5 . 19692 1 116 . 1 1 7 7 C H5' H 1 4.33 0.01 . 2 . . . A 7 C H5' . 19692 1 117 . 1 1 7 7 C H5'' H 1 4.25 0.01 . 2 . . . A 7 C H5'' . 19692 1 118 . 1 1 7 7 C H6 H 1 7.83 0.01 . 1 . . . A 7 C H6 . 19692 1 119 . 1 1 7 7 C C1' C 13 92.4 0.40 . 1 . . . A 7 C C1' . 19692 1 120 . 1 1 7 7 C C2' C 13 76.2 0.40 . 1 . . . A 7 C C2' . 19692 1 121 . 1 1 7 7 C C3' C 13 74.5 0.40 . 1 . . . A 7 C C3' . 19692 1 122 . 1 1 7 7 C C4' C 13 83.1 0.40 . 1 . . . A 7 C C4' . 19692 1 123 . 1 1 7 7 C C5 C 13 98.3 0.40 . 1 . . . A 7 C C5 . 19692 1 124 . 1 1 7 7 C C5' C 13 66.0 0.40 . 1 . . . A 7 C C5' . 19692 1 125 . 1 1 7 7 C C6 C 13 142.7 0.40 . 1 . . . A 7 C C6 . 19692 1 126 . 1 1 7 7 C N1 N 15 152.6 0.10 . 1 . . . A 7 C N1 . 19692 1 127 . 1 1 8 8 A H1' H 1 6.18 0.01 . 1 . . . A 8 A H1' . 19692 1 128 . 1 1 8 8 A H2 H 1 8.24 0.01 . 1 . . . A 8 A H2 . 19692 1 129 . 1 1 8 8 A H2' H 1 4.74 0.01 . 1 . . . A 8 A H2' . 19692 1 130 . 1 1 8 8 A H3' H 1 4.98 0.01 . 1 . . . A 8 A H3' . 19692 1 131 . 1 1 8 8 A H4' H 1 4.65 0.01 . 1 . . . A 8 A H4' . 19692 1 132 . 1 1 8 8 A H5' H 1 4.37 0.01 . 2 . . . A 8 A H5' . 19692 1 133 . 1 1 8 8 A H5'' H 1 4.32 0.01 . 2 . . . A 8 A H5'' . 19692 1 134 . 1 1 8 8 A H8 H 1 8.58 0.01 . 1 . . . A 8 A H8 . 19692 1 135 . 1 1 8 8 A H61 H 1 6.80 0.01 . 2 . . . A 8 A H61 . 19692 1 136 . 1 1 8 8 A H62 H 1 6.80 0.01 . 2 . . . A 8 A H62 . 19692 1 137 . 1 1 8 8 A C1' C 13 89.9 0.40 . 1 . . . A 8 A C1' . 19692 1 138 . 1 1 8 8 A C2 C 13 155.6 0.40 . 1 . . . A 8 A C2 . 19692 1 139 . 1 1 8 8 A C2' C 13 77.6 0.40 . 1 . . . A 8 A C2' . 19692 1 140 . 1 1 8 8 A C3' C 13 77.4 0.40 . 1 . . . A 8 A C3' . 19692 1 141 . 1 1 8 8 A C4' C 13 86.1 0.40 . 1 . . . A 8 A C4' . 19692 1 142 . 1 1 8 8 A C5' C 13 67.3 0.40 . 1 . . . A 8 A C5' . 19692 1 143 . 1 1 8 8 A C8 C 13 141.8 0.40 . 1 . . . A 8 A C8 . 19692 1 144 . 1 1 8 8 A N1 N 15 226.0 0.20 . 1 . . . A 8 A N1 . 19692 1 145 . 1 1 8 8 A N3 N 15 217.1 0.20 . 1 . . . A 8 A N3 . 19692 1 146 . 1 1 8 8 A N6 N 15 79.1 0.20 . 1 . . . A 8 A N6 . 19692 1 147 . 1 1 8 8 A N7 N 15 232.7 0.20 . 1 . . . A 8 A N7 . 19692 1 148 . 1 1 8 8 A N9 N 15 168.9 0.20 . 1 . . . A 8 A N9 . 19692 1 149 . 1 1 9 9 G H1' H 1 5.84 0.01 . 1 . . . A 9 G H1' . 19692 1 150 . 1 1 9 9 G H2' H 1 4.83 0.01 . 1 . . . A 9 G H2' . 19692 1 151 . 1 1 9 9 G H3' H 1 4.62 0.01 . 1 . . . A 9 G H3' . 19692 1 152 . 1 1 9 9 G H4' H 1 4.59 0.01 . 1 . . . A 9 G H4' . 19692 1 153 . 1 1 9 9 G H5' H 1 4.52 0.01 . 2 . . . A 9 G H5' . 19692 1 154 . 1 1 9 9 G H5'' H 1 4.37 0.01 . 2 . . . A 9 G H5'' . 19692 1 155 . 1 1 9 9 G H8 H 1 8.05 0.01 . 1 . . . A 9 G H8 . 19692 1 156 . 1 1 9 9 G H21 H 1 6.07 0.01 . 2 . . . A 9 G H21 . 19692 1 157 . 1 1 9 9 G H22 H 1 6.07 0.01 . 2 . . . A 9 G H22 . 19692 1 158 . 1 1 9 9 G C1' C 13 93.1 0.40 . 1 . . . A 9 G C1' . 19692 1 159 . 1 1 9 9 G C2' C 13 75.4 0.40 . 1 . . . A 9 G C2' . 19692 1 160 . 1 1 9 9 G C3' C 13 74.0 0.40 . 1 . . . A 9 G C3' . 19692 1 161 . 1 1 9 9 G C4' C 13 83.4 0.40 . 1 . . . A 9 G C4' . 19692 1 162 . 1 1 9 9 G C5' C 13 66.5 0.40 . 1 . . . A 9 G C5' . 19692 1 163 . 1 1 9 9 G C8 C 13 139.2 0.40 . 1 . . . A 9 G C8 . 19692 1 164 . 1 1 9 9 G N2 N 15 71.8 0.10 . 1 . . . A 9 G N2 . 19692 1 165 . 1 1 9 9 G N7 N 15 233.1 0.20 . 1 . . . A 9 G N7 . 19692 1 166 . 1 1 9 9 G N9 N 15 169.8 0.20 . 1 . . . A 9 G N9 . 19692 1 167 . 1 1 10 10 C H1' H 1 5.53 0.01 . 1 . . . A 10 C H1' . 19692 1 168 . 1 1 10 10 C H2' H 1 4.45 0.01 . 1 . . . A 10 C H2' . 19692 1 169 . 1 1 10 10 C H3' H 1 4.72 0.01 . 1 . . . A 10 C H3' . 19692 1 170 . 1 1 10 10 C H4' H 1 4.54 0.01 . 1 . . . A 10 C H4' . 19692 1 171 . 1 1 10 10 C H5 H 1 5.25 0.01 . 1 . . . A 10 C H5 . 19692 1 172 . 1 1 10 10 C H5' H 1 4.55 0.01 . 2 . . . A 10 C H5' . 19692 1 173 . 1 1 10 10 C H5'' H 1 4.25 0.01 . 2 . . . A 10 C H5'' . 19692 1 174 . 1 1 10 10 C H6 H 1 7.67 0.01 . 1 . . . A 10 C H6 . 19692 1 175 . 1 1 10 10 C H41 H 1 8.22 0.01 . 2 . . . A 10 C H41 . 19692 1 176 . 1 1 10 10 C H42 H 1 6.75 0.01 . 2 . . . A 10 C H42 . 19692 1 177 . 1 1 10 10 C C1' C 13 94.4 0.40 . 1 . . . A 10 C C1' . 19692 1 178 . 1 1 10 10 C C2' C 13 75.2 0.40 . 1 . . . A 10 C C2' . 19692 1 179 . 1 1 10 10 C C3' C 13 72.0 0.40 . 1 . . . A 10 C C3' . 19692 1 180 . 1 1 10 10 C C4' C 13 82.3 0.40 . 1 . . . A 10 C C4' . 19692 1 181 . 1 1 10 10 C C5 C 13 97.2 0.40 . 1 . . . A 10 C C5 . 19692 1 182 . 1 1 10 10 C C5' C 13 64.7 0.40 . 1 . . . A 10 C C5' . 19692 1 183 . 1 1 10 10 C C6 C 13 141.0 0.40 . 1 . . . A 10 C C6 . 19692 1 184 . 1 1 10 10 C N1 N 15 151.6 0.10 . 1 . . . A 10 C N1 . 19692 1 185 . 1 1 10 10 C N3 N 15 198.1 0.50 . 1 . . . A 10 C N3 . 19692 1 186 . 1 1 10 10 C N4 N 15 97.0 0.10 . 1 . . . A 10 C N4 . 19692 1 187 . 1 1 11 11 A H1' H 1 5.95 0.01 . 1 . . . A 11 A H1' . 19692 1 188 . 1 1 11 11 A H2 H 1 7.34 0.01 . 1 . . . A 11 A H2 . 19692 1 189 . 1 1 11 11 A H2' H 1 4.44 0.01 . 1 . . . A 11 A H2' . 19692 1 190 . 1 1 11 11 A H3' H 1 4.81 0.01 . 1 . . . A 11 A H3' . 19692 1 191 . 1 1 11 11 A H4' H 1 4.55 0.01 . 1 . . . A 11 A H4' . 19692 1 192 . 1 1 11 11 A H5' H 1 4.63 0.01 . 2 . . . A 11 A H5' . 19692 1 193 . 1 1 11 11 A H5'' H 1 4.26 0.01 . 2 . . . A 11 A H5'' . 19692 1 194 . 1 1 11 11 A H8 H 1 8.14 0.01 . 1 . . . A 11 A H8 . 19692 1 195 . 1 1 11 11 A C1' C 13 92.7 0.40 . 1 . . . A 11 A C1' . 19692 1 196 . 1 1 11 11 A C2 C 13 153.3 0.40 . 1 . . . A 11 A C2 . 19692 1 197 . 1 1 11 11 A C2' C 13 75.6 0.40 . 1 . . . A 11 A C2' . 19692 1 198 . 1 1 11 11 A C3' C 13 72.2 0.40 . 1 . . . A 11 A C3' . 19692 1 199 . 1 1 11 11 A C4' C 13 81.9 0.40 . 1 . . . A 11 A C4' . 19692 1 200 . 1 1 11 11 A C5' C 13 64.7 0.40 . 1 . . . A 11 A C5' . 19692 1 201 . 1 1 11 11 A C8 C 13 139.6 0.40 . 1 . . . A 11 A C8 . 19692 1 202 . 1 1 11 11 A N1 N 15 220.9 0.20 . 1 . . . A 11 A N1 . 19692 1 203 . 1 1 11 11 A N3 N 15 213.3 0.20 . 1 . . . A 11 A N3 . 19692 1 204 . 1 1 11 11 A N6 N 15 83.8 0.20 . 1 . . . A 11 A N6 . 19692 1 205 . 1 1 11 11 A N7 N 15 230.3 0.20 . 1 . . . A 11 A N7 . 19692 1 206 . 1 1 11 11 A N9 N 15 171.3 0.20 . 1 . . . A 11 A N9 . 19692 1 207 . 1 1 12 12 C H1' H 1 5.54 0.01 . 1 . . . A 12 C H1' . 19692 1 208 . 1 1 12 12 C H2' H 1 4.30 0.01 . 1 . . . A 12 C H2' . 19692 1 209 . 1 1 12 12 C H3' H 1 4.47 0.01 . 1 . . . A 12 C H3' . 19692 1 210 . 1 1 12 12 C H4' H 1 4.53 0.01 . 1 . . . A 12 C H4' . 19692 1 211 . 1 1 12 12 C H5 H 1 5.10 0.01 . 1 . . . A 12 C H5 . 19692 1 212 . 1 1 12 12 C H5' H 1 4.55 0.01 . 2 . . . A 12 C H5' . 19692 1 213 . 1 1 12 12 C H5'' H 1 4.13 0.01 . 2 . . . A 12 C H5'' . 19692 1 214 . 1 1 12 12 C H6 H 1 7.38 0.01 . 1 . . . A 12 C H6 . 19692 1 215 . 1 1 12 12 C H41 H 1 8.11 0.01 . 2 . . . A 12 C H41 . 19692 1 216 . 1 1 12 12 C H42 H 1 6.54 0.01 . 2 . . . A 12 C H42 . 19692 1 217 . 1 1 12 12 C C1' C 13 93.0 0.40 . 1 . . . A 12 C C1' . 19692 1 218 . 1 1 12 12 C C2' C 13 75.9 0.40 . 1 . . . A 12 C C2' . 19692 1 219 . 1 1 12 12 C C3' C 13 71.9 0.40 . 1 . . . A 12 C C3' . 19692 1 220 . 1 1 12 12 C C4' C 13 82.3 0.40 . 1 . . . A 12 C C4' . 19692 1 221 . 1 1 12 12 C C5 C 13 97.5 0.40 . 1 . . . A 12 C C5 . 19692 1 222 . 1 1 12 12 C C5' C 13 64.3 0.40 . 1 . . . A 12 C C5' . 19692 1 223 . 1 1 12 12 C C6 C 13 139.4 0.40 . 1 . . . A 12 C C6 . 19692 1 224 . 1 1 12 12 C N1 N 15 150.7 0.10 . 1 . . . A 12 C N1 . 19692 1 225 . 1 1 12 12 C N3 N 15 195.4 0.50 . 1 . . . A 12 C N3 . 19692 1 226 . 1 1 12 12 C N4 N 15 99.2 0.10 . 1 . . . A 12 C N4 . 19692 1 227 . 1 1 13 13 G H1 H 1 10.54 0.01 . 1 . . . A 13 G H1 . 19692 1 228 . 1 1 13 13 G H1' H 1 5.74 0.01 . 1 . . . A 13 G H1' . 19692 1 229 . 1 1 13 13 G H2' H 1 4.33 0.01 . 1 . . . A 13 G H2' . 19692 1 230 . 1 1 13 13 G H3' H 1 4.70 0.01 . 1 . . . A 13 G H3' . 19692 1 231 . 1 1 13 13 G H4' H 1 4.40 0.01 . 1 . . . A 13 G H4' . 19692 1 232 . 1 1 13 13 G H5' H 1 4.44 0.01 . 2 . . . A 13 G H5' . 19692 1 233 . 1 1 13 13 G H5'' H 1 4.16 0.01 . 2 . . . A 13 G H5'' . 19692 1 234 . 1 1 13 13 G H8 H 1 7.44 0.01 . 1 . . . A 13 G H8 . 19692 1 235 . 1 1 13 13 G C1' C 13 93.7 0.40 . 1 . . . A 13 G C1' . 19692 1 236 . 1 1 13 13 G C2' C 13 75.8 0.40 . 1 . . . A 13 G C2' . 19692 1 237 . 1 1 13 13 G C3' C 13 71.7 0.40 . 1 . . . A 13 G C3' . 19692 1 238 . 1 1 13 13 G C4' C 13 81.9 0.40 . 1 . . . A 13 G C4' . 19692 1 239 . 1 1 13 13 G C5' C 13 64.3 0.40 . 1 . . . A 13 G C5' . 19692 1 240 . 1 1 13 13 G C8 C 13 136.1 0.40 . 1 . . . A 13 G C8 . 19692 1 241 . 1 1 13 13 G N1 N 15 145.5 0.10 . 1 . . . A 13 G N1 . 19692 1 242 . 1 1 13 13 G N2 N 15 75.8 0.10 . 1 . . . A 13 G N2 . 19692 1 243 . 1 1 13 13 G N7 N 15 230.1 0.20 . 1 . . . A 13 G N7 . 19692 1 244 . 1 1 14 14 A H1' H 1 5.67 0.01 . 1 . . . A 14 A H1' . 19692 1 245 . 1 1 14 14 A H2 H 1 7.74 0.01 . 1 . . . A 14 A H2 . 19692 1 246 . 1 1 14 14 A H2' H 1 4.77 0.01 . 1 . . . A 14 A H2' . 19692 1 247 . 1 1 14 14 A H3' H 1 4.44 0.01 . 1 . . . A 14 A H3' . 19692 1 248 . 1 1 14 14 A H4' H 1 4.22 0.01 . 1 . . . A 14 A H4' . 19692 1 249 . 1 1 14 14 A H5' H 1 4.30 0.01 . 2 . . . A 14 A H5' . 19692 1 250 . 1 1 14 14 A H5'' H 1 3.95 0.01 . 2 . . . A 14 A H5'' . 19692 1 251 . 1 1 14 14 A H8 H 1 8.33 0.01 . 1 . . . A 14 A H8 . 19692 1 252 . 1 1 14 14 A H61 H 1 6.37 0.01 . 2 . . . A 14 A H61 . 19692 1 253 . 1 1 14 14 A H62 H 1 6.37 0.01 . 2 . . . A 14 A H62 . 19692 1 254 . 1 1 14 14 A C1' C 13 93.1 0.40 . 1 . . . A 14 A C1' . 19692 1 255 . 1 1 14 14 A C2 C 13 154.0 0.40 . 1 . . . A 14 A C2 . 19692 1 256 . 1 1 14 14 A C2' C 13 75.5 0.40 . 1 . . . A 14 A C2' . 19692 1 257 . 1 1 14 14 A C3' C 13 72.5 0.40 . 1 . . . A 14 A C3' . 19692 1 258 . 1 1 14 14 A C4' C 13 83.0 0.40 . 1 . . . A 14 A C4' . 19692 1 259 . 1 1 14 14 A C5' C 13 63.7 0.40 . 1 . . . A 14 A C5' . 19692 1 260 . 1 1 14 14 A C8 C 13 142.1 0.40 . 1 . . . A 14 A C8 . 19692 1 261 . 1 1 14 14 A N1 N 15 224.5 0.20 . 1 . . . A 14 A N1 . 19692 1 262 . 1 1 14 14 A N3 N 15 215.9 0.20 . 1 . . . A 14 A N3 . 19692 1 263 . 1 1 14 14 A N6 N 15 78.8 0.20 . 1 . . . A 14 A N6 . 19692 1 264 . 1 1 14 14 A N7 N 15 228.4 0.20 . 1 . . . A 14 A N7 . 19692 1 265 . 1 1 14 14 A N9 N 15 169.9 0.20 . 1 . . . A 14 A N9 . 19692 1 266 . 1 1 15 15 A H1' H 1 5.39 0.01 . 1 . . . A 15 A H1' . 19692 1 267 . 1 1 15 15 A H2 H 1 7.70 0.01 . 1 . . . A 15 A H2 . 19692 1 268 . 1 1 15 15 A H2' H 1 4.37 0.01 . 1 . . . A 15 A H2' . 19692 1 269 . 1 1 15 15 A H3' H 1 4.56 0.01 . 1 . . . A 15 A H3' . 19692 1 270 . 1 1 15 15 A H4' H 1 4.35 0.01 . 1 . . . A 15 A H4' . 19692 1 271 . 1 1 15 15 A H5' H 1 4.26 0.01 . 2 . . . A 15 A H5' . 19692 1 272 . 1 1 15 15 A H5'' H 1 3.96 0.01 . 2 . . . A 15 A H5'' . 19692 1 273 . 1 1 15 15 A H8 H 1 7.89 0.01 . 1 . . . A 15 A H8 . 19692 1 274 . 1 1 15 15 A H61 H 1 6.35 0.01 . 2 . . . A 15 A H61 . 19692 1 275 . 1 1 15 15 A H62 H 1 6.35 0.01 . 2 . . . A 15 A H62 . 19692 1 276 . 1 1 15 15 A C1' C 13 93.1 0.40 . 1 . . . A 15 A C1' . 19692 1 277 . 1 1 15 15 A C2 C 13 154.4 0.40 . 1 . . . A 15 A C2 . 19692 1 278 . 1 1 15 15 A C2' C 13 75.6 0.40 . 1 . . . A 15 A C2' . 19692 1 279 . 1 1 15 15 A C3' C 13 73.0 0.40 . 1 . . . A 15 A C3' . 19692 1 280 . 1 1 15 15 A C4' C 13 82.8 0.40 . 1 . . . A 15 A C4' . 19692 1 281 . 1 1 15 15 A C5' C 13 64.4 0.40 . 1 . . . A 15 A C5' . 19692 1 282 . 1 1 15 15 A C8 C 13 139.9 0.40 . 1 . . . A 15 A C8 . 19692 1 283 . 1 1 15 15 A N1 N 15 227.3 0.20 . 1 . . . A 15 A N1 . 19692 1 284 . 1 1 15 15 A N3 N 15 214.7 0.20 . 1 . . . A 15 A N3 . 19692 1 285 . 1 1 15 15 A N6 N 15 80.4 0.20 . 1 . . . A 15 A N6 . 19692 1 286 . 1 1 15 15 A N7 N 15 225.9 0.20 . 1 . . . A 15 A N7 . 19692 1 287 . 1 1 15 15 A N9 N 15 170.4 0.20 . 1 . . . A 15 A N9 . 19692 1 288 . 1 1 16 16 A H1' H 1 5.99 0.01 . 1 . . . A 16 A H1' . 19692 1 289 . 1 1 16 16 A H2 H 1 8.21 0.01 . 1 . . . A 16 A H2 . 19692 1 290 . 1 1 16 16 A H2' H 1 4.55 0.01 . 1 . . . A 16 A H2' . 19692 1 291 . 1 1 16 16 A H3' H 1 4.90 0.01 . 1 . . . A 16 A H3' . 19692 1 292 . 1 1 16 16 A H4' H 1 4.45 0.01 . 1 . . . A 16 A H4' . 19692 1 293 . 1 1 16 16 A H5' H 1 4.64 0.01 . 2 . . . A 16 A H5' . 19692 1 294 . 1 1 16 16 A H5'' H 1 4.26 0.01 . 2 . . . A 16 A H5'' . 19692 1 295 . 1 1 16 16 A H8 H 1 8.14 0.01 . 1 . . . A 16 A H8 . 19692 1 296 . 1 1 16 16 A C1' C 13 91.8 0.40 . 1 . . . A 16 A C1' . 19692 1 297 . 1 1 16 16 A C2 C 13 155.8 0.40 . 1 . . . A 16 A C2 . 19692 1 298 . 1 1 16 16 A C2' C 13 76.3 0.40 . 1 . . . A 16 A C2' . 19692 1 299 . 1 1 16 16 A C3' C 13 72.8 0.40 . 1 . . . A 16 A C3' . 19692 1 300 . 1 1 16 16 A C4' C 13 82.1 0.40 . 1 . . . A 16 A C4' . 19692 1 301 . 1 1 16 16 A C5' C 13 65.0 0.40 . 1 . . . A 16 A C5' . 19692 1 302 . 1 1 16 16 A C8 C 13 140.0 0.40 . 1 . . . A 16 A C8 . 19692 1 303 . 1 1 16 16 A N1 N 15 226.8 0.20 . 1 . . . A 16 A N1 . 19692 1 304 . 1 1 16 16 A N3 N 15 215.6 0.20 . 1 . . . A 16 A N3 . 19692 1 305 . 1 1 16 16 A N6 N 15 80.9 0.20 . 1 . . . A 16 A N6 . 19692 1 306 . 1 1 16 16 A N7 N 15 231.6 0.20 . 1 . . . A 16 A N7 . 19692 1 307 . 1 1 16 16 A N9 N 15 173.0 0.20 . 1 . . . A 16 A N9 . 19692 1 308 . 1 1 17 17 G H1 H 1 12.83 0.01 . 1 . . . A 17 G H1 . 19692 1 309 . 1 1 17 17 G H1' H 1 3.57 0.01 . 1 . . . A 17 G H1' . 19692 1 310 . 1 1 17 17 G H2' H 1 4.21 0.01 . 1 . . . A 17 G H2' . 19692 1 311 . 1 1 17 17 G H3' H 1 4.09 0.01 . 1 . . . A 17 G H3' . 19692 1 312 . 1 1 17 17 G H4' H 1 4.21 0.01 . 1 . . . A 17 G H4' . 19692 1 313 . 1 1 17 17 G H5' H 1 4.31 0.01 . 2 . . . A 17 G H5' . 19692 1 314 . 1 1 17 17 G H5'' H 1 4.21 0.01 . 2 . . . A 17 G H5'' . 19692 1 315 . 1 1 17 17 G H8 H 1 7.98 0.01 . 1 . . . A 17 G H8 . 19692 1 316 . 1 1 17 17 G C1' C 13 93.4 0.40 . 1 . . . A 17 G C1' . 19692 1 317 . 1 1 17 17 G C2' C 13 74.5 0.40 . 1 . . . A 17 G C2' . 19692 1 318 . 1 1 17 17 G C3' C 13 74.6 0.40 . 1 . . . A 17 G C3' . 19692 1 319 . 1 1 17 17 G C4' C 13 82.7 0.40 . 1 . . . A 17 G C4' . 19692 1 320 . 1 1 17 17 G C5' C 13 69.4 0.40 . 1 . . . A 17 G C5' . 19692 1 321 . 1 1 17 17 G C8 C 13 137.7 0.40 . 1 . . . A 17 G C8 . 19692 1 322 . 1 1 17 17 G N1 N 15 147.2 0.10 . 1 . . . A 17 G N1 . 19692 1 323 . 1 1 17 17 G N2 N 15 75.3 0.10 . 1 . . . A 17 G N2 . 19692 1 324 . 1 1 17 17 G N7 N 15 232.0 0.20 . 1 . . . A 17 G N7 . 19692 1 325 . 1 1 17 17 G N9 N 15 169.5 0.20 . 1 . . . A 17 G N9 . 19692 1 326 . 1 1 18 18 U H1' H 1 5.54 0.01 . 1 . . . A 18 U H1' . 19692 1 327 . 1 1 18 18 U H2' H 1 4.63 0.01 . 1 . . . A 18 U H2' . 19692 1 328 . 1 1 18 18 U H3 H 1 13.97 0.01 . 1 . . . A 18 U H3 . 19692 1 329 . 1 1 18 18 U H3' H 1 4.31 0.01 . 1 . . . A 18 U H3' . 19692 1 330 . 1 1 18 18 U H4' H 1 4.45 0.01 . 1 . . . A 18 U H4' . 19692 1 331 . 1 1 18 18 U H5 H 1 5.04 0.01 . 1 . . . A 18 U H5 . 19692 1 332 . 1 1 18 18 U H5' H 1 4.57 0.01 . 2 . . . A 18 U H5' . 19692 1 333 . 1 1 18 18 U H5'' H 1 4.11 0.01 . 2 . . . A 18 U H5'' . 19692 1 334 . 1 1 18 18 U H6 H 1 7.80 0.01 . 1 . . . A 18 U H6 . 19692 1 335 . 1 1 18 18 U C1' C 13 93.4 0.40 . 1 . . . A 18 U C1' . 19692 1 336 . 1 1 18 18 U C2' C 13 75.1 0.40 . 1 . . . A 18 U C2' . 19692 1 337 . 1 1 18 18 U C3' C 13 72.1 0.40 . 1 . . . A 18 U C3' . 19692 1 338 . 1 1 18 18 U C4' C 13 81.9 0.40 . 1 . . . A 18 U C4' . 19692 1 339 . 1 1 18 18 U C5 C 13 102.4 0.40 . 1 . . . A 18 U C5 . 19692 1 340 . 1 1 18 18 U C5' C 13 64.5 0.40 . 1 . . . A 18 U C5' . 19692 1 341 . 1 1 18 18 U C6 C 13 141.6 0.40 . 1 . . . A 18 U C6 . 19692 1 342 . 1 1 18 18 U N1 N 15 146.5 0.10 . 1 . . . A 18 U N1 . 19692 1 343 . 1 1 18 18 U N3 N 15 162.3 0.10 . 1 . . . A 18 U N3 . 19692 1 344 . 1 1 19 19 G H1 H 1 12.01 0.01 . 1 . . . A 19 G H1 . 19692 1 345 . 1 1 19 19 G H1' H 1 5.71 0.01 . 1 . . . A 19 G H1' . 19692 1 346 . 1 1 19 19 G H2' H 1 4.54 0.01 . 1 . . . A 19 G H2' . 19692 1 347 . 1 1 19 19 G H3' H 1 4.69 0.01 . 1 . . . A 19 G H3' . 19692 1 348 . 1 1 19 19 G H4' H 1 4.52 0.01 . 1 . . . A 19 G H4' . 19692 1 349 . 1 1 19 19 G H5' H 1 4.58 0.01 . 2 . . . A 19 G H5' . 19692 1 350 . 1 1 19 19 G H5'' H 1 4.19 0.01 . 2 . . . A 19 G H5'' . 19692 1 351 . 1 1 19 19 G H8 H 1 7.71 0.01 . 1 . . . A 19 G H8 . 19692 1 352 . 1 1 19 19 G C1' C 13 92.5 0.40 . 1 . . . A 19 G C1' . 19692 1 353 . 1 1 19 19 G C2' C 13 75.5 0.40 . 1 . . . A 19 G C2' . 19692 1 354 . 1 1 19 19 G C3' C 13 73.1 0.40 . 1 . . . A 19 G C3' . 19692 1 355 . 1 1 19 19 G C4' C 13 82.0 0.40 . 1 . . . A 19 G C4' . 19692 1 356 . 1 1 19 19 G C5' C 13 65.1 0.40 . 1 . . . A 19 G C5' . 19692 1 357 . 1 1 19 19 G C8 C 13 136.6 0.40 . 1 . . . A 19 G C8 . 19692 1 358 . 1 1 19 19 G N1 N 15 146.8 0.10 . 1 . . . A 19 G N1 . 19692 1 359 . 1 1 19 19 G N2 N 15 74.7 0.10 . 1 . . . A 19 G N2 . 19692 1 360 . 1 1 19 19 G N7 N 15 234.2 0.20 . 1 . . . A 19 G N7 . 19692 1 361 . 1 1 20 20 A H1' H 1 5.92 0.01 . 1 . . . A 20 A H1' . 19692 1 362 . 1 1 20 20 A H2 H 1 7.88 0.01 . 1 . . . A 20 A H2 . 19692 1 363 . 1 1 20 20 A H2' H 1 4.66 0.01 . 1 . . . A 20 A H2' . 19692 1 364 . 1 1 20 20 A H3' H 1 4.57 0.01 . 1 . . . A 20 A H3' . 19692 1 365 . 1 1 20 20 A H4' H 1 4.56 0.01 . 1 . . . A 20 A H4' . 19692 1 366 . 1 1 20 20 A H5' H 1 4.63 0.01 . 2 . . . A 20 A H5' . 19692 1 367 . 1 1 20 20 A H5'' H 1 4.23 0.01 . 2 . . . A 20 A H5'' . 19692 1 368 . 1 1 20 20 A H8 H 1 7.94 0.01 . 1 . . . A 20 A H8 . 19692 1 369 . 1 1 20 20 A C1' C 13 92.7 0.40 . 1 . . . A 20 A C1' . 19692 1 370 . 1 1 20 20 A C2 C 13 154.6 0.40 . 1 . . . A 20 A C2 . 19692 1 371 . 1 1 20 20 A C2' C 13 75.5 0.40 . 1 . . . A 20 A C2' . 19692 1 372 . 1 1 20 20 A C3' C 13 72.7 0.40 . 1 . . . A 20 A C3' . 19692 1 373 . 1 1 20 20 A C4' C 13 82.1 0.40 . 1 . . . A 20 A C4' . 19692 1 374 . 1 1 20 20 A C5' C 13 65.0 0.40 . 1 . . . A 20 A C5' . 19692 1 375 . 1 1 20 20 A C8 C 13 139.0 0.40 . 1 . . . A 20 A C8 . 19692 1 376 . 1 1 20 20 A N1 N 15 222.8 0.20 . 1 . . . A 20 A N1 . 19692 1 377 . 1 1 20 20 A N3 N 15 213.1 0.20 . 1 . . . A 20 A N3 . 19692 1 378 . 1 1 20 20 A N6 N 15 84.9 0.20 . 1 . . . A 20 A N6 . 19692 1 379 . 1 1 20 20 A N7 N 15 230.3 0.20 . 1 . . . A 20 A N7 . 19692 1 380 . 1 1 20 20 A N9 N 15 171.1 0.20 . 1 . . . A 20 A N9 . 19692 1 381 . 1 1 21 21 C H1' H 1 5.36 0.01 . 1 . . . A 21 C H1' . 19692 1 382 . 1 1 21 21 C H2' H 1 4.31 0.01 . 1 . . . A 21 C H2' . 19692 1 383 . 1 1 21 21 C H3' H 1 4.53 0.01 . 1 . . . A 21 C H3' . 19692 1 384 . 1 1 21 21 C H4' H 1 4.41 0.01 . 1 . . . A 21 C H4' . 19692 1 385 . 1 1 21 21 C H5 H 1 5.44 0.01 . 1 . . . A 21 C H5 . 19692 1 386 . 1 1 21 21 C H5' H 1 4.56 0.01 . 2 . . . A 21 C H5' . 19692 1 387 . 1 1 21 21 C H5'' H 1 4.15 0.01 . 2 . . . A 21 C H5'' . 19692 1 388 . 1 1 21 21 C H6 H 1 7.64 0.01 . 1 . . . A 21 C H6 . 19692 1 389 . 1 1 21 21 C H41 H 1 8.50 0.01 . 2 . . . A 21 C H41 . 19692 1 390 . 1 1 21 21 C H42 H 1 6.81 0.01 . 2 . . . A 21 C H42 . 19692 1 391 . 1 1 21 21 C C1' C 13 93.1 0.40 . 1 . . . A 21 C C1' . 19692 1 392 . 1 1 21 21 C C2' C 13 75.7 0.40 . 1 . . . A 21 C C2' . 19692 1 393 . 1 1 21 21 C C3' C 13 72.1 0.40 . 1 . . . A 21 C C3' . 19692 1 394 . 1 1 21 21 C C4' C 13 81.8 0.40 . 1 . . . A 21 C C4' . 19692 1 395 . 1 1 21 21 C C5 C 13 98.6 0.40 . 1 . . . A 21 C C5 . 19692 1 396 . 1 1 21 21 C C5' C 13 64.3 0.40 . 1 . . . A 21 C C5' . 19692 1 397 . 1 1 21 21 C C6 C 13 139.7 0.40 . 1 . . . A 21 C C6 . 19692 1 398 . 1 1 21 21 C N1 N 15 150.8 0.10 . 1 . . . A 21 C N1 . 19692 1 399 . 1 1 21 21 C N3 N 15 197.7 0.50 . 1 . . . A 21 C N3 . 19692 1 400 . 1 1 21 21 C N4 N 15 99.6 0.10 . 1 . . . A 21 C N4 . 19692 1 401 . 1 1 22 22 G H1 H 1 10.70 0.01 . 1 . . . A 22 G H1 . 19692 1 402 . 1 1 22 22 G H1' H 1 5.75 0.01 . 1 . . . A 22 G H1' . 19692 1 403 . 1 1 22 22 G H2' H 1 4.64 0.01 . 1 . . . A 22 G H2' . 19692 1 404 . 1 1 22 22 G H3' H 1 4.58 0.01 . 1 . . . A 22 G H3' . 19692 1 405 . 1 1 22 22 G H4' H 1 4.52 0.01 . 1 . . . A 22 G H4' . 19692 1 406 . 1 1 22 22 G H5' H 1 4.49 0.01 . 2 . . . A 22 G H5' . 19692 1 407 . 1 1 22 22 G H5'' H 1 4.15 0.01 . 2 . . . A 22 G H5'' . 19692 1 408 . 1 1 22 22 G H8 H 1 7.50 0.01 . 1 . . . A 22 G H8 . 19692 1 409 . 1 1 22 22 G H21 H 1 5.91 0.01 . 2 . . . A 22 G H21 . 19692 1 410 . 1 1 22 22 G H22 H 1 5.91 0.01 . 2 . . . A 22 G H22 . 19692 1 411 . 1 1 22 22 G C1' C 13 92.8 0.40 . 1 . . . A 22 G C1' . 19692 1 412 . 1 1 22 22 G C2' C 13 75.3 0.40 . 1 . . . A 22 G C2' . 19692 1 413 . 1 1 22 22 G C3' C 13 72.8 0.40 . 1 . . . A 22 G C3' . 19692 1 414 . 1 1 22 22 G C4' C 13 82.0 0.40 . 1 . . . A 22 G C4' . 19692 1 415 . 1 1 22 22 G C5' C 13 65.3 0.40 . 1 . . . A 22 G C5' . 19692 1 416 . 1 1 22 22 G C8 C 13 136.2 0.40 . 1 . . . A 22 G C8 . 19692 1 417 . 1 1 22 22 G N1 N 15 142.9 0.10 . 1 . . . A 22 G N1 . 19692 1 418 . 1 1 22 22 G N2 N 15 72.2 0.10 . 1 . . . A 22 G N2 . 19692 1 419 . 1 1 22 22 G N7 N 15 234.5 0.20 . 1 . . . A 22 G N7 . 19692 1 420 . 1 1 22 22 G N9 N 15 170.4 0.20 . 1 . . . A 22 G N9 . 19692 1 421 . 1 1 23 23 G H1 H 1 13.44 0.01 . 1 . . . A 23 G H1 . 19692 1 422 . 1 1 23 23 G H1' H 1 5.65 0.01 . 1 . . . A 23 G H1' . 19692 1 423 . 1 1 23 23 G H2' H 1 4.45 0.01 . 1 . . . A 23 G H2' . 19692 1 424 . 1 1 23 23 G H3' H 1 4.57 0.01 . 1 . . . A 23 G H3' . 19692 1 425 . 1 1 23 23 G H4' H 1 4.44 0.01 . 1 . . . A 23 G H4' . 19692 1 426 . 1 1 23 23 G H5' H 1 4.58 0.01 . 2 . . . A 23 G H5' . 19692 1 427 . 1 1 23 23 G H5'' H 1 4.13 0.01 . 2 . . . A 23 G H5'' . 19692 1 428 . 1 1 23 23 G H8 H 1 7.33 0.01 . 1 . . . A 23 G H8 . 19692 1 429 . 1 1 23 23 G C1' C 13 92.8 0.40 . 1 . . . A 23 G C1' . 19692 1 430 . 1 1 23 23 G C2' C 13 75.3 0.40 . 1 . . . A 23 G C2' . 19692 1 431 . 1 1 23 23 G C3' C 13 72.5 0.40 . 1 . . . A 23 G C3' . 19692 1 432 . 1 1 23 23 G C4' C 13 82.2 0.40 . 1 . . . A 23 G C4' . 19692 1 433 . 1 1 23 23 G C5' C 13 64.5 0.40 . 1 . . . A 23 G C5' . 19692 1 434 . 1 1 23 23 G C8 C 13 136.0 0.40 . 1 . . . A 23 G C8 . 19692 1 435 . 1 1 23 23 G N1 N 15 148.5 0.10 . 1 . . . A 23 G N1 . 19692 1 436 . 1 1 23 23 G N2 N 15 76.5 0.10 . 1 . . . A 23 G N2 . 19692 1 437 . 1 1 23 23 G N7 N 15 233.6 0.20 . 1 . . . A 23 G N7 . 19692 1 438 . 1 1 23 23 G N9 N 15 169.9 0.20 . 1 . . . A 23 G N9 . 19692 1 439 . 1 1 24 24 C H1' H 1 5.55 0.01 . 1 . . . A 24 C H1' . 19692 1 440 . 1 1 24 24 C H2' H 1 4.39 0.01 . 1 . . . A 24 C H2' . 19692 1 441 . 1 1 24 24 C H3' H 1 4.48 0.01 . 1 . . . A 24 C H3' . 19692 1 442 . 1 1 24 24 C H4' H 1 4.44 0.01 . 1 . . . A 24 C H4' . 19692 1 443 . 1 1 24 24 C H5 H 1 5.25 0.01 . 1 . . . A 24 C H5 . 19692 1 444 . 1 1 24 24 C H5' H 1 4.58 0.01 . 2 . . . A 24 C H5' . 19692 1 445 . 1 1 24 24 C H5'' H 1 4.10 0.01 . 2 . . . A 24 C H5'' . 19692 1 446 . 1 1 24 24 C H6 H 1 7.72 0.01 . 1 . . . A 24 C H6 . 19692 1 447 . 1 1 24 24 C H41 H 1 8.54 0.01 . 2 . . . A 24 C H41 . 19692 1 448 . 1 1 24 24 C H42 H 1 6.86 0.01 . 2 . . . A 24 C H42 . 19692 1 449 . 1 1 24 24 C C1' C 13 93.9 0.40 . 1 . . . A 24 C C1' . 19692 1 450 . 1 1 24 24 C C2' C 13 75.4 0.40 . 1 . . . A 24 C C2' . 19692 1 451 . 1 1 24 24 C C3' C 13 71.9 0.40 . 1 . . . A 24 C C3' . 19692 1 452 . 1 1 24 24 C C4' C 13 81.7 0.40 . 1 . . . A 24 C C4' . 19692 1 453 . 1 1 24 24 C C5 C 13 97.1 0.40 . 1 . . . A 24 C C5 . 19692 1 454 . 1 1 24 24 C C5' C 13 64.3 0.40 . 1 . . . A 24 C C5' . 19692 1 455 . 1 1 24 24 C C6 C 13 141.0 0.40 . 1 . . . A 24 C C6 . 19692 1 456 . 1 1 24 24 C N1 N 15 151.2 0.10 . 1 . . . A 24 C N1 . 19692 1 457 . 1 1 24 24 C N3 N 15 197.1 0.50 . 1 . . . A 24 C N3 . 19692 1 458 . 1 1 24 24 C N4 N 15 99.7 0.10 . 1 . . . A 24 C N4 . 19692 1 459 . 1 1 25 25 U H1' H 1 5.62 0.01 . 1 . . . A 25 U H1' . 19692 1 460 . 1 1 25 25 U H2' H 1 4.39 0.01 . 1 . . . A 25 U H2' . 19692 1 461 . 1 1 25 25 U H3 H 1 14.38 0.01 . 1 . . . A 25 U H3 . 19692 1 462 . 1 1 25 25 U H3' H 1 4.55 0.01 . 1 . . . A 25 U H3' . 19692 1 463 . 1 1 25 25 U H4' H 1 4.44 0.01 . 1 . . . A 25 U H4' . 19692 1 464 . 1 1 25 25 U H5 H 1 5.46 0.01 . 1 . . . A 25 U H5 . 19692 1 465 . 1 1 25 25 U H5' H 1 4.58 0.01 . 2 . . . A 25 U H5' . 19692 1 466 . 1 1 25 25 U H5'' H 1 4.12 0.01 . 2 . . . A 25 U H5'' . 19692 1 467 . 1 1 25 25 U H6 H 1 7.97 0.01 . 1 . . . A 25 U H6 . 19692 1 468 . 1 1 25 25 U C1' C 13 93.9 0.40 . 1 . . . A 25 U C1' . 19692 1 469 . 1 1 25 25 U C2' C 13 75.4 0.40 . 1 . . . A 25 U C2' . 19692 1 470 . 1 1 25 25 U C3' C 13 72.1 0.40 . 1 . . . A 25 U C3' . 19692 1 471 . 1 1 25 25 U C4' C 13 81.8 0.40 . 1 . . . A 25 U C4' . 19692 1 472 . 1 1 25 25 U C5 C 13 103.3 0.40 . 1 . . . A 25 U C5 . 19692 1 473 . 1 1 25 25 U C5' C 13 64.3 0.40 . 1 . . . A 25 U C5' . 19692 1 474 . 1 1 25 25 U C6 C 13 142.2 0.40 . 1 . . . A 25 U C6 . 19692 1 475 . 1 1 25 25 U N1 N 15 146.9 0.10 . 1 . . . A 25 U N1 . 19692 1 476 . 1 1 25 25 U N3 N 15 162.7 0.10 . 1 . . . A 25 U N3 . 19692 1 477 . 1 1 26 26 C H1' H 1 5.85 0.01 . 1 . . . A 26 C H1' . 19692 1 478 . 1 1 26 26 C H2' H 1 4.04 0.01 . 1 . . . A 26 C H2' . 19692 1 479 . 1 1 26 26 C H3' H 1 4.21 0.01 . 1 . . . A 26 C H3' . 19692 1 480 . 1 1 26 26 C H4' H 1 4.22 0.01 . 1 . . . A 26 C H4' . 19692 1 481 . 1 1 26 26 C H5 H 1 5.73 0.01 . 1 . . . A 26 C H5 . 19692 1 482 . 1 1 26 26 C H5' H 1 4.56 0.01 . 2 . . . A 26 C H5' . 19692 1 483 . 1 1 26 26 C H5'' H 1 4.11 0.01 . 2 . . . A 26 C H5'' . 19692 1 484 . 1 1 26 26 C H6 H 1 7.81 0.01 . 1 . . . A 26 C H6 . 19692 1 485 . 1 1 26 26 C H41 H 1 8.22 0.01 . 2 . . . A 26 C H41 . 19692 1 486 . 1 1 26 26 C H42 H 1 6.95 0.01 . 2 . . . A 26 C H42 . 19692 1 487 . 1 1 26 26 C C1' C 13 92.9 0.40 . 1 . . . A 26 C C1' . 19692 1 488 . 1 1 26 26 C C2' C 13 77.5 0.40 . 1 . . . A 26 C C2' . 19692 1 489 . 1 1 26 26 C C3' C 13 69.7 0.40 . 1 . . . A 26 C C3' . 19692 1 490 . 1 1 26 26 C C4' C 13 83.3 0.40 . 1 . . . A 26 C C4' . 19692 1 491 . 1 1 26 26 C C5 C 13 98.0 0.40 . 1 . . . A 26 C C5 . 19692 1 492 . 1 1 26 26 C C5' C 13 65.2 0.40 . 1 . . . A 26 C C5' . 19692 1 493 . 1 1 26 26 C C6 C 13 142.1 0.40 . 1 . . . A 26 C C6 . 19692 1 494 . 1 1 26 26 C N1 N 15 152.9 0.10 . 1 . . . A 26 C N1 . 19692 1 495 . 1 1 26 26 C N3 N 15 197.4 0.50 . 1 . . . A 26 C N3 . 19692 1 496 . 1 1 26 26 C N4 N 15 97.3 0.10 . 1 . . . A 26 C N4 . 19692 1 stop_ save_