data_19040 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19040 _Entry.Title ; structure of 2'-5' AG1 lariat forming ribozyme in its inactive state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-02-18 _Entry.Accession_date 2013-02-18 _Entry.Last_release_date 2013-04-01 _Entry.Original_release_date 2013-04-01 _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 Teresa Carlomagno . . . 19040 2 Irene Amata . . . 19040 3 Luca Codutti . . . 19040 4 Melanie Falb . . . 19040 5 Jorg Fohrer . . . 19040 6 Bernd Simon . . . 19040 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' . 19040 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID "2'-5' branching" . 19040 lariat . 19040 NMR . 19040 RNA . 19040 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19040 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 347 19040 '15N chemical shifts' 12 19040 '1H chemical shifts' 430 19040 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 . . 2013-04-01 2013-02-18 original author . 19040 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M58 'BMRB Entry Tracking System' 19040 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19040 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23472843 _Citation.Full_citation . _Citation.Title "Structural principles of RNA catalysis in a 2'-5' lariat-forming ribozyme" _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 135 _Citation.Journal_issue 11 _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 4403 _Citation.Page_last 4411 _Citation.Year 2013 _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 Teresa Carlomagno . . . 19040 1 2 Irene Amata . . . 19040 1 3 Luca Codutti . . . 19040 1 4 Melanie Falb . . . 19040 1 5 Jorg Fohrer . . . 19040 1 6 Bernd Simon . . . 19040 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19040 _Assembly.ID 1 _Assembly.Name "2'-5' AG1 lariat forming ribozyme" _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 'RNA (59-MER)' 1 $RNA_(59-MER) A . yes native no no . . . 19040 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_(59-MER) _Entity.Sf_category entity _Entity.Sf_framecode RNA_(59-MER) _Entity.Entry_ID 19040 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_(59-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 ; XGAAGAAAGGGCUUCGGCCA CUCAAACUACAGAGACGCCA GUCACUCAGAUAUCCUGGU ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID GTP _Entity.Nonpolymer_comp_label $chem_comp_GTP _Entity.Number_of_monomers 59 _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 19163.486 _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 . GTP . 19040 1 2 . G . 19040 1 3 . A . 19040 1 4 . A . 19040 1 5 . G . 19040 1 6 . A . 19040 1 7 . A . 19040 1 8 . A . 19040 1 9 . G . 19040 1 10 . G . 19040 1 11 . G . 19040 1 12 . C . 19040 1 13 . U . 19040 1 14 . U . 19040 1 15 . C . 19040 1 16 . G . 19040 1 17 . G . 19040 1 18 . C . 19040 1 19 . C . 19040 1 20 . A . 19040 1 21 . C . 19040 1 22 . U . 19040 1 23 . C . 19040 1 24 . A . 19040 1 25 . A . 19040 1 26 . A . 19040 1 27 . C . 19040 1 28 . U . 19040 1 29 . A . 19040 1 30 . C . 19040 1 31 . A . 19040 1 32 . G . 19040 1 33 . A . 19040 1 34 . G . 19040 1 35 . A . 19040 1 36 . C . 19040 1 37 . G . 19040 1 38 . C . 19040 1 39 . C . 19040 1 40 . A . 19040 1 41 . G . 19040 1 42 . U . 19040 1 43 . C . 19040 1 44 . A . 19040 1 45 . C . 19040 1 46 . U . 19040 1 47 . C . 19040 1 48 . A . 19040 1 49 . G . 19040 1 50 . A . 19040 1 51 . U . 19040 1 52 . A . 19040 1 53 . U . 19040 1 54 . C . 19040 1 55 . C . 19040 1 56 . U . 19040 1 57 . G . 19040 1 58 . G . 19040 1 59 . U . 19040 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 . GTP 1 1 19040 1 . G 2 2 19040 1 . A 3 3 19040 1 . A 4 4 19040 1 . G 5 5 19040 1 . A 6 6 19040 1 . A 7 7 19040 1 . A 8 8 19040 1 . G 9 9 19040 1 . G 10 10 19040 1 . G 11 11 19040 1 . C 12 12 19040 1 . U 13 13 19040 1 . U 14 14 19040 1 . C 15 15 19040 1 . G 16 16 19040 1 . G 17 17 19040 1 . C 18 18 19040 1 . C 19 19 19040 1 . A 20 20 19040 1 . C 21 21 19040 1 . U 22 22 19040 1 . C 23 23 19040 1 . A 24 24 19040 1 . A 25 25 19040 1 . A 26 26 19040 1 . C 27 27 19040 1 . U 28 28 19040 1 . A 29 29 19040 1 . C 30 30 19040 1 . A 31 31 19040 1 . G 32 32 19040 1 . A 33 33 19040 1 . G 34 34 19040 1 . A 35 35 19040 1 . C 36 36 19040 1 . G 37 37 19040 1 . C 38 38 19040 1 . C 39 39 19040 1 . A 40 40 19040 1 . G 41 41 19040 1 . U 42 42 19040 1 . C 43 43 19040 1 . A 44 44 19040 1 . C 45 45 19040 1 . U 46 46 19040 1 . C 47 47 19040 1 . A 48 48 19040 1 . G 49 49 19040 1 . A 50 50 19040 1 . U 51 51 19040 1 . A 52 52 19040 1 . U 53 53 19040 1 . C 54 54 19040 1 . C 55 55 19040 1 . U 56 56 19040 1 . G 57 57 19040 1 . G 58 58 19040 1 . U 59 59 19040 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 19040 _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_(59-MER) . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19040 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 19040 _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_(59-MER) . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19040 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GTP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GTP _Chem_comp.Entry_ID 19040 _Chem_comp.ID GTP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-TRIPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code GTP _Chem_comp.PDB_code GTP _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 G _Chem_comp.Three_letter_code GTP _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 32 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 _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 G _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 yes _Chem_comp.Formula 'C10 H16 N5 O14 P3' _Chem_comp.Formula_weight 523.180 _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 1QRA _Chem_comp.Processing_site EBI _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 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 19040 GTP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19040 GTP InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 InChI InChI 1.03 19040 GTP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 19040 GTP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 19040 GTP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 10.04 19040 GTP XKMLYUALXHKNFT-UUOKFMHZSA-N InChIKey InChI 1.03 19040 GTP 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 '[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19040 GTP 'guanosine 5'-(tetrahydrogen triphosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 19040 GTP 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 PG PG PG PG . P . . N 0 . . . 1 no no . . . . 4.566 . 31.391 . 21.635 . -1.218 -0.294 7.107 1 . 19040 GTP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 4.613 . 31.907 . 23.069 . -1.748 1.079 6.958 2 . 19040 GTP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 3.892 . 32.319 . 20.631 . -2.146 -1.120 8.130 3 . 19040 GTP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 4.143 . 30.012 . 21.613 . 0.285 -0.229 7.679 4 . 19040 GTP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 6.160 . 31.360 . 21.228 . -1.215 -1.026 5.673 5 . 19040 GTP PB PB PB PB . P . . R 0 . . . 1 no no . . . . 6.877 . 31.202 . 19.745 . -0.273 -0.151 4.705 6 . 19040 GTP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 7.079 . 29.709 . 19.473 . -0.818 1.219 4.593 7 . 19040 GTP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 6.125 . 31.970 . 18.749 . 1.214 -0.089 5.317 8 . 19040 GTP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 8.251 . 31.890 . 20.003 . -0.225 -0.830 3.246 9 . 19040 GTP PA PA PA PA . P . . S 0 . . . 1 no no . . . . 8.846 . 33.261 . 19.411 . 0.730 0.091 2.335 10 . 19040 GTP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 8.888 . 33.256 . 17.957 . 0.169 1.458 2.260 11 . 19040 GTP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 8.105 . 34.398 . 20.129 . 2.201 0.149 2.987 12 . 19040 GTP O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 10.430 . 33.153 . 19.900 . 0.823 -0.532 0.854 13 . 19040 GTP C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 10.549 . 33.044 . 21.378 . 1.680 0.325 0.098 14 . 19040 GTP C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 12.046 . 33.618 . 21.474 . 1.812 -0.213 -1.327 15 . 19040 GTP O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 13.052 . 32.830 . 20.818 . 0.523 -0.236 -1.978 16 . 19040 GTP C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 12.307 . 34.969 . 21.057 . 2.672 0.739 -2.187 17 . 19040 GTP O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 13.109 . 35.672 . 21.971 . 4.017 0.266 -2.267 18 . 19040 GTP C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 12.839 . 34.971 . 19.593 . 1.999 0.699 -3.580 19 . 19040 GTP O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 13.672 . 35.961 . 19.355 . 2.910 0.202 -4.562 20 . 19040 GTP C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 13.846 . 33.622 . 19.927 . 0.811 -0.270 -3.393 21 . 19040 GTP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 14.001 . 32.833 . 18.649 . -0.347 0.188 -4.161 22 . 19040 GTP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 12.934 . 32.452 . 17.848 . -1.313 1.050 -3.727 23 . 19040 GTP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 13.640 . 31.798 . 16.899 . -2.192 1.237 -4.668 24 . 19040 GTP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 15.029 . 31.889 . 17.001 . -1.845 0.509 -5.758 25 . 19040 GTP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 15.899 . 31.394 . 16.238 . -2.410 0.327 -7.041 26 . 19040 GTP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 15.982 . 30.680 . 15.191 . -3.440 0.898 -7.357 27 . 19040 GTP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 17.274 . 31.628 . 16.800 . -1.777 -0.491 -7.911 28 . 19040 GTP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 17.304 . 32.295 . 17.896 . -0.630 -1.129 -7.545 29 . 19040 GTP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 18.677 . 32.450 . 18.475 . -0.012 -1.959 -8.446 30 . 19040 GTP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 16.384 . 32.736 . 18.739 . -0.094 -0.967 -6.355 31 . 19040 GTP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 15.218 . 32.517 . 18.135 . -0.661 -0.168 -5.444 32 . 19040 GTP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 no no . . . . 3.862 . 31.997 . 19.737 . -2.120 -0.648 8.974 33 . 19040 GTP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 no no . . . . 4.113 . 29.690 . 20.719 . 0.592 -1.143 7.761 34 . 19040 GTP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 6.536 . 31.879 . 17.897 . 1.532 -1.001 5.373 35 . 19040 GTP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 8.456 . 35.208 . 19.779 . 2.529 -0.760 3.018 36 . 19040 GTP H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . 9.766 . 33.545 . 21.994 . 2.664 0.361 0.565 37 . 19040 GTP H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 10.351 . 32.046 . 21.836 . 1.255 1.329 0.069 38 . 19040 GTP H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 12.115 . 33.571 . 22.585 . 2.249 -1.211 -1.316 39 . 19040 GTP H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 11.350 . 35.541 . 21.055 . 2.647 1.749 -1.779 40 . 19040 GTP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no yes . . . . 13.281 . 36.564 . 21.695 . 4.504 0.898 -2.814 41 . 19040 GTP H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 12.083 . 35.000 . 18.773 . 1.640 1.690 -3.860 42 . 19040 GTP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 13.996 . 35.962 . 18.462 . 3.656 0.817 -4.588 43 . 19040 GTP H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 14.847 . 33.901 . 20.330 . 1.093 -1.278 -3.698 44 . 19040 GTP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 11.847 . 32.619 . 17.938 . -1.343 1.508 -2.749 45 . 19040 GTP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 18.182 . 31.335 . 16.439 . -2.146 -0.632 -8.797 46 . 19040 GTP HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 18.700 . 32.980 . 19.346 . 0.807 -2.416 -8.202 47 . 19040 GTP HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 19.311 . 32.858 . 17.788 . -0.397 -2.091 -9.327 48 . 19040 GTP 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 . DOUB PG O1G no N 1 . 19040 GTP 2 . SING PG O2G no N 2 . 19040 GTP 3 . SING PG O3G no N 3 . 19040 GTP 4 . SING PG O3B no N 4 . 19040 GTP 5 . SING O2G HOG2 no N 5 . 19040 GTP 6 . SING O3G HOG3 no N 6 . 19040 GTP 7 . SING O3B PB no N 7 . 19040 GTP 8 . DOUB PB O1B no N 8 . 19040 GTP 9 . SING PB O2B no N 9 . 19040 GTP 10 . SING PB O3A no N 10 . 19040 GTP 11 . SING O2B HOB2 no N 11 . 19040 GTP 12 . SING O3A PA no N 12 . 19040 GTP 13 . DOUB PA O1A no N 13 . 19040 GTP 14 . SING PA O2A no N 14 . 19040 GTP 15 . SING PA O5' no N 15 . 19040 GTP 16 . SING O2A HOA2 no N 16 . 19040 GTP 17 . SING O5' C5' no N 17 . 19040 GTP 18 . SING C5' C4' no N 18 . 19040 GTP 19 . SING C5' H5' no N 19 . 19040 GTP 20 . SING C5' H5'' no N 20 . 19040 GTP 21 . SING C4' O4' no N 21 . 19040 GTP 22 . SING C4' C3' no N 22 . 19040 GTP 23 . SING C4' H4' no N 23 . 19040 GTP 24 . SING O4' C1' no N 24 . 19040 GTP 25 . SING C3' O3' no N 25 . 19040 GTP 26 . SING C3' C2' no N 26 . 19040 GTP 27 . SING C3' H3' no N 27 . 19040 GTP 28 . SING O3' HO3' no N 28 . 19040 GTP 29 . SING C2' O2' no N 29 . 19040 GTP 30 . SING C2' C1' no N 30 . 19040 GTP 31 . SING C2' H2' no N 31 . 19040 GTP 32 . SING O2' HO2' no N 32 . 19040 GTP 33 . SING C1' N9 no N 33 . 19040 GTP 34 . SING C1' H1' no N 34 . 19040 GTP 35 . SING N9 C8 yes N 35 . 19040 GTP 36 . SING N9 C4 yes N 36 . 19040 GTP 37 . DOUB C8 N7 yes N 37 . 19040 GTP 38 . SING C8 H8 no N 38 . 19040 GTP 39 . SING N7 C5 yes N 39 . 19040 GTP 40 . SING C5 C6 no N 40 . 19040 GTP 41 . DOUB C5 C4 yes N 41 . 19040 GTP 42 . DOUB C6 O6 no N 42 . 19040 GTP 43 . SING C6 N1 no N 43 . 19040 GTP 44 . SING N1 C2 no N 44 . 19040 GTP 45 . SING N1 HN1 no N 45 . 19040 GTP 46 . SING C2 N2 no N 46 . 19040 GTP 47 . DOUB C2 N3 no N 47 . 19040 GTP 48 . SING N2 HN21 no N 48 . 19040 GTP 49 . SING N2 HN22 no N 49 . 19040 GTP 50 . SING N3 C4 no N 50 . 19040 GTP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19040 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details A-labelled _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 ADENOSINE-5'-MONOPHOSPHATE '[U-100% 13C; U-100% 15N]' . . . . . . 400 . . uM . . . . 19040 1 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19040 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19040 _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 GUANOSINE-5'-MONOPHOSPHATE '[U-100% 13C; U-100% 15N]' . . . . . . 300 . . uM . . . . 19040 2 2 GUANOSINE-5'-TRIPHOSPHATE '[U-100% 13C; U-100% 15N]' . . . . . . 300 . . uM . . . . 19040 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19040 2 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 19040 _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 CYTIDINE-5'-MONOPHOSPHATE '[U-100% 13C; U-100% 15N]' . . . . . . 500 . . uM . . . . 19040 3 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19040 3 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19040 _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 URIDINE-5'-MONOPHOSPHATE '[U-100% 13C; U-100% 15N]' . . . . . . 300 . . uM . . . . 19040 4 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19040 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 19040 _Sample.ID 5 _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 ADENOSINE-5'-MONOPHOSPHATE '[U-100% 13C; U-100% 15N]' . . . . . . 500 . . uM . . . . 19040 5 2 URIDINE-5'-MONOPHOSPHATE '[U-100% 13C; U-100% 15N]' . . . . . . 500 . . uM . . . . 19040 5 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19040 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 19040 _Sample.ID 6 _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 ADENOSINE-5'-MONOPHOSPHATE '[U-100% 13C; U-100% 15N]' . . . . . . 670 . . uM . . . . 19040 6 2 URIDINE-5'-MONOPHOSPHATE '[U-100% 13C; U-100% 15N]' . . . . . . 670 . . uM . . . . 19040 6 3 CYTIDINE-5'-MONOPHOSPHATE '[U-100% 13C; U-100% 15N]' . . . . . . 670 . . uM . . . . 19040 6 4 GUANOSINE-5'-MONOPHOSPHATE '[U-100% 13C; U-100% 15N]' . . . . . . 670 . . uM . . . . 19040 6 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19040 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 19040 _Sample.ID 7 _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 ADENOSINE-5'-MONOPHOSPHATE 'natural abundance' . . . . . . 300 . . uM . . . . 19040 7 2 URIDINE-5'-MONOPHOSPHATE 'natural abundance' . . . . . . 300 . . uM . . . . 19040 7 3 CYTIDINE-5'-MONOPHOSPHATE 'natural abundance' . . . . . . 300 . . uM . . . . 19040 7 4 GUANOSINE-5'-MONOPHOSPHATE 'natural abundance' . . . . . . 300 . . uM . . . . 19040 7 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19040 7 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 19040 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.020 . M 19040 1 pH 6.6 . pH 19040 1 pressure 1 . atm 19040 1 temperature 298 . K 19040 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 19040 _Software.ID 1 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 19040 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19040 1 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 19040 _Software.ID 2 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 19040 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19040 2 'structure solution' 19040 2 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 19040 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19040 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 19040 _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 . 800 . . . 19040 1 2 spectrometer_2 Bruker Avance . 900 . . . 19040 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 19040 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 2 '2D 1H-13C HSQC ribose' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 3 '2D 1H-13C HSQC base' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 4 '2D HNN-COSY' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 5 '2D imino NOESY' no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 6 '3D HsCNb/HbCNb' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 7 '3D HCCH-COSY-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 8 '3D 13C-edited/ 12C-filtered NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 9 '3D 13C-edited/ 13C-filtered NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 11 '2D 1H-13C HSQC ribose' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 12 '2D 1H-13C HSQC base' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 13 '3D HCCH-COSY-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 14 '3D 13C-edited/ 12C-filtered NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 15 '3D 13C-edited/ 13C-filtered NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 16 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 17 '2D 1H-13C HSQC ribose' no . . . . . . . . . . 4 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 18 '2D 1H-13C HSQC base' no . . . . . . . . . . 4 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 19 '3D HCCH-COSY-TOCSY' no . . . . . . . . . . 4 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 20 '3D 13C-edited/ 12C-filtered NOESY' no . . . . . . . . . . 4 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 21 '3D 13C-edited/ 13C-filtered NOESY' no . . . . . . . . . . 4 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 22 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 23 '2D 1H-13C HSQC ribose' no . . . . . . . . . . 3 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 24 '2D 1H-13C HSQC base' no . . . . . . . . . . 3 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 25 '3D HCCH-COSY-TOCSY' no . . . . . . . . . . 3 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 26 '3D 13C-edited/ 12C-filtered NOESY' no . . . . . . . . . . 3 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 27 '3D 13C-edited/ 13C-filtered NOESY' no . . . . . . . . . . 3 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 28 '2D 1H-15N HSQC' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 29 '2D 1H-13C HSQC ribose' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 30 '2D 1H-13C HSQC base' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 31 '3D HCCH-COSY-TOCSY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 32 '3D 13C-edited/ 12C-filtered NOESY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 1 33 '3D 13C-edited/ 13C-filtered NOESY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19040 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 19040 _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 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 19040 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 19040 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 19040 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 19040 _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 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 19040 1 2 '2D 1H-13C HSQC ribose' . . . 19040 1 3 '2D 1H-13C HSQC base' . . . 19040 1 4 '2D HNN-COSY' . . . 19040 1 7 '3D HCCH-COSY-TOCSY' . . . 19040 1 10 '2D 1H-15N HSQC' . . . 19040 1 11 '2D 1H-13C HSQC ribose' . . . 19040 1 12 '2D 1H-13C HSQC base' . . . 19040 1 16 '2D 1H-15N HSQC' . . . 19040 1 19 '3D HCCH-COSY-TOCSY' . . . 19040 1 20 '3D 13C-edited/ 12C-filtered NOESY' . . . 19040 1 21 '3D 13C-edited/ 13C-filtered NOESY' . . . 19040 1 25 '3D HCCH-COSY-TOCSY' . . . 19040 1 28 '2D 1H-15N HSQC' . . . 19040 1 29 '2D 1H-13C HSQC ribose' . . . 19040 1 30 '2D 1H-13C HSQC base' . . . 19040 1 31 '3D HCCH-COSY-TOCSY' . . . 19040 1 32 '3D 13C-edited/ 12C-filtered NOESY' . . . 19040 1 33 '3D 13C-edited/ 13C-filtered NOESY' . . . 19040 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 GTP C1' C 13 91.099 0.10 . 1 . . . A 1 GTP C1' . 19040 1 2 . 1 1 1 1 GTP C2' C 13 75.699 0.10 . 1 . . . A 1 GTP C2' . 19040 1 3 . 1 1 1 1 GTP C3' C 13 75.499 0.10 . 1 . . . A 1 GTP C3' . 19040 1 4 . 1 1 1 1 GTP C4' C 13 84.399 0.10 . 1 . . . A 1 GTP C4' . 19040 1 5 . 1 1 1 1 GTP C5' C 13 67.699 0.10 . 1 . . . A 1 GTP C5' . 19040 1 6 . 1 1 1 1 GTP C8 C 13 139.599 0.10 . 1 . . . A 1 GTP C8 . 19040 1 7 . 1 1 1 1 GTP H1' H 1 5.723 0.05 . 1 . . . A 1 GTP H1' . 19040 1 8 . 1 1 1 1 GTP H2' H 1 4.723 0.05 . 1 . . . A 1 GTP H2' . 19040 1 9 . 1 1 1 1 GTP H3' H 1 4.683 0.05 . 1 . . . A 1 GTP H3' . 19040 1 10 . 1 1 1 1 GTP H4' H 1 4.473 0.05 . 1 . . . A 1 GTP H4' . 19040 1 11 . 1 1 1 1 GTP H5' H 1 4.273 0.05 . 2 . . . A 1 GTP H5' . 19040 1 12 . 1 1 1 1 GTP H5'' H 1 4.183 0.05 . 2 . . . A 1 GTP H5'' . 19040 1 13 . 1 1 1 1 GTP H8 H 1 8.043 0.05 . 1 . . . A 1 GTP H8 . 19040 1 14 . 1 1 2 2 G H1' H 1 5.653 0.05 . 1 . . . A 2 G H1' . 19040 1 15 . 1 1 2 2 G H2' H 1 4.703 0.05 . 1 . . . A 2 G H2' . 19040 1 16 . 1 1 2 2 G H3' H 1 4.663 0.05 . 1 . . . A 2 G H3' . 19040 1 17 . 1 1 2 2 G H4' H 1 4.503 0.05 . 1 . . . A 2 G H4' . 19040 1 18 . 1 1 2 2 G H8 H 1 7.613 0.05 . 1 . . . A 2 G H8 . 19040 1 19 . 1 1 2 2 G C1' C 13 91.399 0.10 . 1 . . . A 2 G C1' . 19040 1 20 . 1 1 2 2 G C2' C 13 75.199 0.10 . 1 . . . A 2 G C2' . 19040 1 21 . 1 1 2 2 G C3' C 13 75.199 0.10 . 1 . . . A 2 G C3' . 19040 1 22 . 1 1 2 2 G C8 C 13 138.599 0.10 . 1 . . . A 2 G C8 . 19040 1 23 . 1 1 3 3 A H1' H 1 5.833 0.05 . 1 . . . A 3 A H1' . 19040 1 24 . 1 1 3 3 A H2 H 1 7.863 0.05 . 1 . . . A 3 A H2 . 19040 1 25 . 1 1 3 3 A H2' H 1 4.673 0.05 . 1 . . . A 3 A H2' . 19040 1 26 . 1 1 3 3 A H3' H 1 4.713 0.05 . 1 . . . A 3 A H3' . 19040 1 27 . 1 1 3 3 A H4' H 1 4.483 0.05 . 1 . . . A 3 A H4' . 19040 1 28 . 1 1 3 3 A H5' H 1 4.343 0.05 . 2 . . . A 3 A H5' . 19040 1 29 . 1 1 3 3 A H5'' H 1 4.173 0.05 . 2 . . . A 3 A H5'' . 19040 1 30 . 1 1 3 3 A H8 H 1 8.123 0.05 . 1 . . . A 3 A H8 . 19040 1 31 . 1 1 3 3 A C1' C 13 90.899 0.10 . 1 . . . A 3 A C1' . 19040 1 32 . 1 1 3 3 A C2 C 13 154.699 0.10 . 1 . . . A 3 A C2 . 19040 1 33 . 1 1 3 3 A C2' C 13 75.799 0.10 . 1 . . . A 3 A C2' . 19040 1 34 . 1 1 3 3 A C3' C 13 75.499 0.10 . 1 . . . A 3 A C3' . 19040 1 35 . 1 1 3 3 A C4' C 13 84.199 0.10 . 1 . . . A 3 A C4' . 19040 1 36 . 1 1 3 3 A C5' C 13 66.999 0.10 . 1 . . . A 3 A C5' . 19040 1 37 . 1 1 3 3 A C8 C 13 140.999 0.10 . 1 . . . A 3 A C8 . 19040 1 38 . 1 1 4 4 A H1' H 1 5.773 0.05 . 1 . . . A 4 A H1' . 19040 1 39 . 1 1 4 4 A H2 H 1 7.853 0.05 . 1 . . . A 4 A H2 . 19040 1 40 . 1 1 4 4 A H2' H 1 4.583 0.05 . 1 . . . A 4 A H2' . 19040 1 41 . 1 1 4 4 A H3' H 1 4.693 0.05 . 1 . . . A 4 A H3' . 19040 1 42 . 1 1 4 4 A H4' H 1 4.483 0.05 . 1 . . . A 4 A H4' . 19040 1 43 . 1 1 4 4 A H5' H 1 4.343 0.05 . 2 . . . A 4 A H5' . 19040 1 44 . 1 1 4 4 A H5'' H 1 4.183 0.05 . 2 . . . A 4 A H5'' . 19040 1 45 . 1 1 4 4 A H8 H 1 8.033 0.05 . 1 . . . A 4 A H8 . 19040 1 46 . 1 1 4 4 A C1' C 13 90.999 0.10 . 1 . . . A 4 A C1' . 19040 1 47 . 1 1 4 4 A C2' C 13 75.799 0.10 . 1 . . . A 4 A C2' . 19040 1 48 . 1 1 4 4 A C3' C 13 75.599 0.10 . 1 . . . A 4 A C3' . 19040 1 49 . 1 1 4 4 A C4' C 13 84.099 0.10 . 1 . . . A 4 A C4' . 19040 1 50 . 1 1 4 4 A C5' C 13 66.999 0.10 . 1 . . . A 4 A C5' . 19040 1 51 . 1 1 4 4 A C8 C 13 140.699 0.10 . 1 . . . A 4 A C8 . 19040 1 52 . 1 1 5 5 G H1' H 1 5.503 0.05 . 1 . . . A 5 G H1' . 19040 1 53 . 1 1 5 5 G H2' H 1 4.623 0.05 . 1 . . . A 5 G H2' . 19040 1 54 . 1 1 5 5 G H3' H 1 4.673 0.05 . 1 . . . A 5 G H3' . 19040 1 55 . 1 1 5 5 G H4' H 1 4.473 0.05 . 1 . . . A 5 G H4' . 19040 1 56 . 1 1 5 5 G H5' H 1 4.303 0.05 . 2 . . . A 5 G H5' . 19040 1 57 . 1 1 5 5 G H5'' H 1 4.113 0.05 . 2 . . . A 5 G H5'' . 19040 1 58 . 1 1 5 5 G H8 H 1 7.643 0.05 . 1 . . . A 5 G H8 . 19040 1 59 . 1 1 5 5 G C1' C 13 90.999 0.10 . 1 . . . A 5 G C1' . 19040 1 60 . 1 1 5 5 G C2' C 13 75.499 0.10 . 1 . . . A 5 G C2' . 19040 1 61 . 1 1 5 5 G C4' C 13 84.199 0.10 . 1 . . . A 5 G C4' . 19040 1 62 . 1 1 5 5 G C5' C 13 67.299 0.10 . 1 . . . A 5 G C5' . 19040 1 63 . 1 1 5 5 G C8 C 13 138.399 0.10 . 1 . . . A 5 G C8 . 19040 1 64 . 1 1 6 6 A H1' H 1 5.813 0.05 . 1 . . . A 6 A H1' . 19040 1 65 . 1 1 6 6 A H2 H 1 7.693 0.05 . 1 . . . A 6 A H2 . 19040 1 66 . 1 1 6 6 A H2' H 1 4.683 0.05 . 1 . . . A 6 A H2' . 19040 1 67 . 1 1 6 6 A H3' H 1 4.673 0.05 . 1 . . . A 6 A H3' . 19040 1 68 . 1 1 6 6 A H4' H 1 4.493 0.05 . 1 . . . A 6 A H4' . 19040 1 69 . 1 1 6 6 A H5' H 1 4.383 0.05 . 2 . . . A 6 A H5' . 19040 1 70 . 1 1 6 6 A H5'' H 1 4.203 0.05 . 2 . . . A 6 A H5'' . 19040 1 71 . 1 1 6 6 A H8 H 1 8.003 0.05 . 1 . . . A 6 A H8 . 19040 1 72 . 1 1 6 6 A C1' C 13 91.499 0.10 . 1 . . . A 6 A C1' . 19040 1 73 . 1 1 6 6 A C2 C 13 154.199 0.10 . 1 . . . A 6 A C2 . 19040 1 74 . 1 1 6 6 A C2' C 13 75.799 0.10 . 1 . . . A 6 A C2' . 19040 1 75 . 1 1 6 6 A C3' C 13 74.799 0.10 . 1 . . . A 6 A C3' . 19040 1 76 . 1 1 6 6 A C4' C 13 83.999 0.10 . 1 . . . A 6 A C4' . 19040 1 77 . 1 1 6 6 A C5' C 13 66.799 0.10 . 1 . . . A 6 A C5' . 19040 1 78 . 1 1 6 6 A C8 C 13 140.599 0.10 . 1 . . . A 6 A C8 . 19040 1 79 . 1 1 7 7 A H1' H 1 5.643 0.05 . 1 . . . A 7 A H1' . 19040 1 80 . 1 1 7 7 A H2 H 1 7.663 0.05 . 1 . . . A 7 A H2 . 19040 1 81 . 1 1 7 7 A H2' H 1 4.643 0.05 . 1 . . . A 7 A H2' . 19040 1 82 . 1 1 7 7 A H8 H 1 7.893 0.05 . 1 . . . A 7 A H8 . 19040 1 83 . 1 1 7 7 A C1' C 13 91.999 0.10 . 1 . . . A 7 A C1' . 19040 1 84 . 1 1 7 7 A C2 C 13 154.199 0.10 . 1 . . . A 7 A C2 . 19040 1 85 . 1 1 7 7 A C8 C 13 139.799 0.10 . 1 . . . A 7 A C8 . 19040 1 86 . 1 1 8 8 A H1' H 1 5.643 0.05 . 1 . . . A 8 A H1' . 19040 1 87 . 1 1 8 8 A H2 H 1 7.873 0.05 . 1 . . . A 8 A H2 . 19040 1 88 . 1 1 8 8 A H2' H 1 4.463 0.05 . 1 . . . A 8 A H2' . 19040 1 89 . 1 1 8 8 A H3' H 1 4.683 0.05 . 1 . . . A 8 A H3' . 19040 1 90 . 1 1 8 8 A H4' H 1 4.493 0.05 . 1 . . . A 8 A H4' . 19040 1 91 . 1 1 8 8 A H5' H 1 4.343 0.05 . 2 . . . A 8 A H5' . 19040 1 92 . 1 1 8 8 A H5'' H 1 4.143 0.05 . 2 . . . A 8 A H5'' . 19040 1 93 . 1 1 8 8 A H8 H 1 7.923 0.05 . 1 . . . A 8 A H8 . 19040 1 94 . 1 1 8 8 A C1' C 13 91.999 0.10 . 1 . . . A 8 A C1' . 19040 1 95 . 1 1 8 8 A C2 C 13 154.799 0.10 . 1 . . . A 8 A C2 . 19040 1 96 . 1 1 8 8 A C2' C 13 75.799 0.10 . 1 . . . A 8 A C2' . 19040 1 97 . 1 1 8 8 A C3' C 13 74.099 0.10 . 1 . . . A 8 A C3' . 19040 1 98 . 1 1 8 8 A C4' C 13 83.399 0.10 . 1 . . . A 8 A C4' . 19040 1 99 . 1 1 8 8 A C5' C 13 66.999 0.10 . 1 . . . A 8 A C5' . 19040 1 100 . 1 1 8 8 A C8 C 13 139.999 0.10 . 1 . . . A 8 A C8 . 19040 1 101 . 1 1 9 9 G H1' H 1 5.673 0.05 . 1 . . . A 9 G H1' . 19040 1 102 . 1 1 9 9 G H2' H 1 4.713 0.05 . 1 . . . A 9 G H2' . 19040 1 103 . 1 1 9 9 G H4' H 1 4.523 0.05 . 1 . . . A 9 G H4' . 19040 1 104 . 1 1 9 9 G H5' H 1 4.363 0.05 . 2 . . . A 9 G H5' . 19040 1 105 . 1 1 9 9 G H5'' H 1 4.123 0.05 . 2 . . . A 9 G H5'' . 19040 1 106 . 1 1 9 9 G H8 H 1 7.603 0.05 . 1 . . . A 9 G H8 . 19040 1 107 . 1 1 9 9 G C1' C 13 91.299 0.10 . 1 . . . A 9 G C1' . 19040 1 108 . 1 1 9 9 G C5' C 13 66.899 0.10 . 1 . . . A 9 G C5' . 19040 1 109 . 1 1 10 10 G H1 H 1 13.363 0.05 . 1 . . . A 10 G H1 . 19040 1 110 . 1 1 10 10 G H1' H 1 5.803 0.05 . 1 . . . A 10 G H1' . 19040 1 111 . 1 1 10 10 G H2' H 1 4.703 0.05 . 1 . . . A 10 G H2' . 19040 1 112 . 1 1 10 10 G H3' H 1 4.593 0.05 . 1 . . . A 10 G H3' . 19040 1 113 . 1 1 10 10 G H4' H 1 4.493 0.05 . 1 . . . A 10 G H4' . 19040 1 114 . 1 1 10 10 G H5' H 1 4.543 0.05 . 2 . . . A 10 G H5' . 19040 1 115 . 1 1 10 10 G H5'' H 1 4.123 0.05 . 2 . . . A 10 G H5'' . 19040 1 116 . 1 1 10 10 G H8 H 1 7.453 0.05 . 1 . . . A 10 G H8 . 19040 1 117 . 1 1 10 10 G C1' C 13 93.099 0.10 . 1 . . . A 10 G C1' . 19040 1 118 . 1 1 10 10 G C2' C 13 75.399 0.10 . 1 . . . A 10 G C2' . 19040 1 119 . 1 1 10 10 G C3' C 13 73.299 0.10 . 1 . . . A 10 G C3' . 19040 1 120 . 1 1 10 10 G C4' C 13 82.299 0.10 . 1 . . . A 10 G C4' . 19040 1 121 . 1 1 10 10 G C8 C 13 136.399 0.10 . 1 . . . A 10 G C8 . 19040 1 122 . 1 1 11 11 G H1 H 1 13.094 0.05 . 1 . . . A 11 G H1 . 19040 1 123 . 1 1 11 11 G H1' H 1 5.793 0.05 . 1 . . . A 11 G H1' . 19040 1 124 . 1 1 11 11 G H2' H 1 4.523 0.05 . 1 . . . A 11 G H2' . 19040 1 125 . 1 1 11 11 G H3' H 1 4.553 0.05 . 1 . . . A 11 G H3' . 19040 1 126 . 1 1 11 11 G H4' H 1 4.483 0.05 . 1 . . . A 11 G H4' . 19040 1 127 . 1 1 11 11 G H5' H 1 4.533 0.05 . 2 . . . A 11 G H5' . 19040 1 128 . 1 1 11 11 G H5'' H 1 4.123 0.05 . 2 . . . A 11 G H5'' . 19040 1 129 . 1 1 11 11 G H8 H 1 7.483 0.05 . 1 . . . A 11 G H8 . 19040 1 130 . 1 1 11 11 G C1' C 13 92.699 0.10 . 1 . . . A 11 G C1' . 19040 1 131 . 1 1 11 11 G C2' C 13 75.599 0.10 . 1 . . . A 11 G C2' . 19040 1 132 . 1 1 11 11 G C3' C 13 72.499 0.10 . 1 . . . A 11 G C3' . 19040 1 133 . 1 1 11 11 G C5' C 13 65.199 0.10 . 1 . . . A 11 G C5' . 19040 1 134 . 1 1 11 11 G C8 C 13 136.499 0.10 . 1 . . . A 11 G C8 . 19040 1 135 . 1 1 11 11 G N1 N 15 148.549 0.10 . 1 . . . A 11 G N1 . 19040 1 136 . 1 1 12 12 C H1' H 1 5.553 0.05 . 1 . . . A 12 C H1' . 19040 1 137 . 1 1 12 12 C H2' H 1 4.553 0.05 . 1 . . . A 12 C H2' . 19040 1 138 . 1 1 12 12 C H3' H 1 4.273 0.05 . 1 . . . A 12 C H3' . 19040 1 139 . 1 1 12 12 C H4' H 1 4.473 0.05 . 1 . . . A 12 C H4' . 19040 1 140 . 1 1 12 12 C H5 H 1 5.263 0.05 . 1 . . . A 12 C H5 . 19040 1 141 . 1 1 12 12 C H5' H 1 4.063 0.05 . 2 . . . A 12 C H5' . 19040 1 142 . 1 1 12 12 C H5'' H 1 4.523 0.05 . 2 . . . A 12 C H5'' . 19040 1 143 . 1 1 12 12 C H6 H 1 7.453 0.05 . 1 . . . A 12 C H6 . 19040 1 144 . 1 1 12 12 C H41 H 1 6.953 0.05 . 1 . . . A 12 C H41 . 19040 1 145 . 1 1 12 12 C H42 H 1 8.603 0.05 . 1 . . . A 12 C H42 . 19040 1 146 . 1 1 12 12 C C1' C 13 93.899 0.10 . 1 . . . A 12 C C1' . 19040 1 147 . 1 1 12 12 C C2' C 13 75.599 0.10 . 1 . . . A 12 C C2' . 19040 1 148 . 1 1 12 12 C C3' C 13 71.999 0.10 . 1 . . . A 12 C C3' . 19040 1 149 . 1 1 12 12 C C4' C 13 81.899 0.10 . 1 . . . A 12 C C4' . 19040 1 150 . 1 1 12 12 C C5 C 13 97.299 0.10 . 1 . . . A 12 C C5 . 19040 1 151 . 1 1 12 12 C C5' C 13 67.199 0.10 . 1 . . . A 12 C C5' . 19040 1 152 . 1 1 12 12 C C6 C 13 140.499 0.10 . 1 . . . A 12 C C6 . 19040 1 153 . 1 1 12 12 C N4 N 15 99.155 0.10 . 1 . . . A 12 C N4 . 19040 1 154 . 1 1 13 13 U H1' H 1 5.713 0.05 . 1 . . . A 13 U H1' . 19040 1 155 . 1 1 13 13 U H2' H 1 3.843 0.05 . 1 . . . A 13 U H2' . 19040 1 156 . 1 1 13 13 U H3' H 1 4.563 0.05 . 1 . . . A 13 U H3' . 19040 1 157 . 1 1 13 13 U H4' H 1 4.413 0.05 . 1 . . . A 13 U H4' . 19040 1 158 . 1 1 13 13 U H5 H 1 5.753 0.05 . 1 . . . A 13 U H5 . 19040 1 159 . 1 1 13 13 U H5' H 1 4.163 0.05 . 2 . . . A 13 U H5' . 19040 1 160 . 1 1 13 13 U H5'' H 1 4.683 0.05 . 2 . . . A 13 U H5'' . 19040 1 161 . 1 1 13 13 U H6 H 1 7.803 0.05 . 1 . . . A 13 U H6 . 19040 1 162 . 1 1 13 13 U C1' C 13 94.699 0.10 . 1 . . . A 13 U C1' . 19040 1 163 . 1 1 13 13 U C2' C 13 75.999 0.10 . 1 . . . A 13 U C2' . 19040 1 164 . 1 1 13 13 U C3' C 13 73.299 0.10 . 1 . . . A 13 U C3' . 19040 1 165 . 1 1 13 13 U C4' C 13 82.399 0.10 . 1 . . . A 13 U C4' . 19040 1 166 . 1 1 13 13 U C5 C 13 104.999 0.10 . 1 . . . A 13 U C5 . 19040 1 167 . 1 1 13 13 U C5' C 13 64.099 0.10 . 1 . . . A 13 U C5' . 19040 1 168 . 1 1 13 13 U C6 C 13 140.899 0.10 . 1 . . . A 13 U C6 . 19040 1 169 . 1 1 14 14 U H1' H 1 6.133 0.05 . 1 . . . A 14 U H1' . 19040 1 170 . 1 1 14 14 U H2' H 1 4.713 0.05 . 1 . . . A 14 U H2' . 19040 1 171 . 1 1 14 14 U H3' H 1 4.063 0.05 . 1 . . . A 14 U H3' . 19040 1 172 . 1 1 14 14 U H4' H 1 4.513 0.05 . 1 . . . A 14 U H4' . 19040 1 173 . 1 1 14 14 U H5 H 1 5.903 0.05 . 1 . . . A 14 U H5 . 19040 1 174 . 1 1 14 14 U H5' H 1 4.093 0.05 . 2 . . . A 14 U H5' . 19040 1 175 . 1 1 14 14 U H5'' H 1 4.263 0.05 . 2 . . . A 14 U H5'' . 19040 1 176 . 1 1 14 14 U H6 H 1 8.063 0.05 . 1 . . . A 14 U H6 . 19040 1 177 . 1 1 14 14 U C1' C 13 89.199 0.10 . 1 . . . A 14 U C1' . 19040 1 178 . 1 1 14 14 U C2' C 13 74.549 0.10 . 1 . . . A 14 U C2' . 19040 1 179 . 1 1 14 14 U C3' C 13 77.899 0.10 . 1 . . . A 14 U C3' . 19040 1 180 . 1 1 14 14 U C4' C 13 87.099 0.10 . 1 . . . A 14 U C4' . 19040 1 181 . 1 1 14 14 U C5 C 13 105.499 0.10 . 1 . . . A 14 U C5 . 19040 1 182 . 1 1 14 14 U C5' C 13 67.899 0.10 . 1 . . . A 14 U C5' . 19040 1 183 . 1 1 14 14 U C6 C 13 144.799 0.10 . 1 . . . A 14 U C6 . 19040 1 184 . 1 1 15 15 C H1' H 1 6.013 0.05 . 1 . . . A 15 C H1' . 19040 1 185 . 1 1 15 15 C H2' H 1 4.133 0.05 . 1 . . . A 15 C H2' . 19040 1 186 . 1 1 15 15 C H3' H 1 4.523 0.05 . 1 . . . A 15 C H3' . 19040 1 187 . 1 1 15 15 C H4' H 1 3.833 0.05 . 1 . . . A 15 C H4' . 19040 1 188 . 1 1 15 15 C H5 H 1 6.183 0.05 . 1 . . . A 15 C H5 . 19040 1 189 . 1 1 15 15 C H5' H 1 3.643 0.05 . 2 . . . A 15 C H5' . 19040 1 190 . 1 1 15 15 C H5'' H 1 2.753 0.05 . 2 . . . A 15 C H5'' . 19040 1 191 . 1 1 15 15 C H6 H 1 7.743 0.05 . 1 . . . A 15 C H6 . 19040 1 192 . 1 1 15 15 C C1' C 13 89.099 0.10 . 1 . . . A 15 C C1' . 19040 1 193 . 1 1 15 15 C C2' C 13 77.599 0.10 . 1 . . . A 15 C C2' . 19040 1 194 . 1 1 15 15 C C3' C 13 80.299 0.10 . 1 . . . A 15 C C3' . 19040 1 195 . 1 1 15 15 C C4' C 13 84.399 0.10 . 1 . . . A 15 C C4' . 19040 1 196 . 1 1 15 15 C C5 C 13 98.499 0.10 . 1 . . . A 15 C C5 . 19040 1 197 . 1 1 15 15 C C5' C 13 67.399 0.10 . 1 . . . A 15 C C5' . 19040 1 198 . 1 1 15 15 C C6 C 13 142.799 0.10 . 1 . . . A 15 C C6 . 19040 1 199 . 1 1 16 16 G H1 H 1 9.701 0.05 . 1 . . . A 16 G H1 . 19040 1 200 . 1 1 16 16 G H1' H 1 5.983 0.05 . 1 . . . A 16 G H1' . 19040 1 201 . 1 1 16 16 G H2' H 1 4.873 0.05 . 1 . . . A 16 G H2' . 19040 1 202 . 1 1 16 16 G H3' H 1 5.653 0.05 . 1 . . . A 16 G H3' . 19040 1 203 . 1 1 16 16 G H4' H 1 4.433 0.05 . 1 . . . A 16 G H4' . 19040 1 204 . 1 1 16 16 G H5' H 1 4.433 0.05 . 2 . . . A 16 G H5' . 19040 1 205 . 1 1 16 16 G H5'' H 1 4.223 0.05 . 2 . . . A 16 G H5'' . 19040 1 206 . 1 1 16 16 G H8 H 1 7.873 0.05 . 1 . . . A 16 G H8 . 19040 1 207 . 1 1 16 16 G C1' C 13 94.799 0.10 . 1 . . . A 16 G C1' . 19040 1 208 . 1 1 16 16 G C2' C 13 77.499 0.10 . 1 . . . A 16 G C2' . 19040 1 209 . 1 1 16 16 G C3' C 13 75.999 0.10 . 1 . . . A 16 G C3' . 19040 1 210 . 1 1 16 16 G C4' C 13 83.299 0.10 . 1 . . . A 16 G C4' . 19040 1 211 . 1 1 16 16 G C5' C 13 68.999 0.10 . 1 . . . A 16 G C5' . 19040 1 212 . 1 1 16 16 G C8 C 13 143.099 0.10 . 1 . . . A 16 G C8 . 19040 1 213 . 1 1 16 16 G N1 N 15 143.354 0.10 . 1 . . . A 16 G N1 . 19040 1 214 . 1 1 17 17 G H1 H 1 13.328 0.05 . 1 . . . A 17 G H1 . 19040 1 215 . 1 1 17 17 G H1' H 1 4.463 0.05 . 1 . . . A 17 G H1' . 19040 1 216 . 1 1 17 17 G H2' H 1 4.463 0.05 . 1 . . . A 17 G H2' . 19040 1 217 . 1 1 17 17 G H3' H 1 4.283 0.05 . 1 . . . A 17 G H3' . 19040 1 218 . 1 1 17 17 G H4' H 1 4.433 0.05 . 1 . . . A 17 G H4' . 19040 1 219 . 1 1 17 17 G H5' H 1 4.523 0.05 . 2 . . . A 17 G H5' . 19040 1 220 . 1 1 17 17 G H5'' H 1 4.283 0.05 . 2 . . . A 17 G H5'' . 19040 1 221 . 1 1 17 17 G H8 H 1 8.313 0.05 . 1 . . . A 17 G H8 . 19040 1 222 . 1 1 17 17 G C1' C 13 93.219 0.10 . 1 . . . A 17 G C1' . 19040 1 223 . 1 1 17 17 G C2' C 13 75.399 0.10 . 1 . . . A 17 G C2' . 19040 1 224 . 1 1 17 17 G C3' C 13 75.099 0.10 . 1 . . . A 17 G C3' . 19040 1 225 . 1 1 17 17 G C4' C 13 83.099 0.10 . 1 . . . A 17 G C4' . 19040 1 226 . 1 1 17 17 G C5' C 13 69.699 0.10 . 1 . . . A 17 G C5' . 19040 1 227 . 1 1 17 17 G C8 C 13 138.899 0.10 . 1 . . . A 17 G C8 . 19040 1 228 . 1 1 17 17 G N1 N 15 148.524 0.10 . 1 . . . A 17 G N1 . 19040 1 229 . 1 1 18 18 C H1' H 1 5.563 0.05 . 1 . . . A 18 C H1' . 19040 1 230 . 1 1 18 18 C H2' H 1 4.463 0.05 . 1 . . . A 18 C H2' . 19040 1 231 . 1 1 18 18 C H3' H 1 4.473 0.05 . 1 . . . A 18 C H3' . 19040 1 232 . 1 1 18 18 C H4' H 1 4.403 0.05 . 1 . . . A 18 C H4' . 19040 1 233 . 1 1 18 18 C H5 H 1 5.303 0.05 . 1 . . . A 18 C H5 . 19040 1 234 . 1 1 18 18 C H6 H 1 7.723 0.05 . 1 . . . A 18 C H6 . 19040 1 235 . 1 1 18 18 C H41 H 1 6.903 0.05 . 1 . . . A 18 C H41 . 19040 1 236 . 1 1 18 18 C H42 H 1 8.803 0.05 . 1 . . . A 18 C H42 . 19040 1 237 . 1 1 18 18 C C1' C 13 93.999 0.10 . 1 . . . A 18 C C1' . 19040 1 238 . 1 1 18 18 C C2' C 13 75.599 0.10 . 1 . . . A 18 C C2' . 19040 1 239 . 1 1 18 18 C C3' C 13 71.999 0.10 . 1 . . . A 18 C C3' . 19040 1 240 . 1 1 18 18 C C4' C 13 81.899 0.10 . 1 . . . A 18 C C4' . 19040 1 241 . 1 1 18 18 C C5 C 13 96.749 0.10 . 1 . . . A 18 C C5 . 19040 1 242 . 1 1 18 18 C C6 C 13 141.199 0.10 . 1 . . . A 18 C C6 . 19040 1 243 . 1 1 18 18 C N4 N 15 98.355 0.10 . 1 . . . A 18 C N4 . 19040 1 244 . 1 1 19 19 C H1' H 1 5.573 0.05 . 1 . . . A 19 C H1' . 19040 1 245 . 1 1 19 19 C H2' H 1 4.483 0.05 . 1 . . . A 19 C H2' . 19040 1 246 . 1 1 19 19 C H3' H 1 4.513 0.05 . 1 . . . A 19 C H3' . 19040 1 247 . 1 1 19 19 C H4' H 1 4.433 0.05 . 1 . . . A 19 C H4' . 19040 1 248 . 1 1 19 19 C H5 H 1 5.573 0.05 . 1 . . . A 19 C H5 . 19040 1 249 . 1 1 19 19 C H5' H 1 4.543 0.05 . 2 . . . A 19 C H5' . 19040 1 250 . 1 1 19 19 C H5'' H 1 4.133 0.05 . 2 . . . A 19 C H5'' . 19040 1 251 . 1 1 19 19 C H6 H 1 7.683 0.05 . 1 . . . A 19 C H6 . 19040 1 252 . 1 1 19 19 C H41 H 1 6.903 0.05 . 1 . . . A 19 C H41 . 19040 1 253 . 1 1 19 19 C H42 H 1 8.353 0.05 . 1 . . . A 19 C H42 . 19040 1 254 . 1 1 19 19 C C1' C 13 93.999 0.10 . 1 . . . A 19 C C1' . 19040 1 255 . 1 1 19 19 C C2' C 13 75.599 0.10 . 1 . . . A 19 C C2' . 19040 1 256 . 1 1 19 19 C C3' C 13 72.899 0.10 . 1 . . . A 19 C C3' . 19040 1 257 . 1 1 19 19 C C4' C 13 81.899 0.10 . 1 . . . A 19 C C4' . 19040 1 258 . 1 1 19 19 C C5 C 13 98.199 0.10 . 1 . . . A 19 C C5 . 19040 1 259 . 1 1 19 19 C C5' C 13 64.799 0.10 . 1 . . . A 19 C C5' . 19040 1 260 . 1 1 19 19 C C6 C 13 140.799 0.10 . 1 . . . A 19 C C6 . 19040 1 261 . 1 1 19 19 C N4 N 15 97.555 0.10 . 1 . . . A 19 C N4 . 19040 1 262 . 1 1 20 20 A H1' H 1 5.923 0.05 . 1 . . . A 20 A H1' . 19040 1 263 . 1 1 20 20 A H2 H 1 7.373 0.05 . 1 . . . A 20 A H2 . 19040 1 264 . 1 1 20 20 A H2' H 1 4.503 0.05 . 1 . . . A 20 A H2' . 19040 1 265 . 1 1 20 20 A H3' H 1 4.573 0.05 . 1 . . . A 20 A H3' . 19040 1 266 . 1 1 20 20 A H4' H 1 4.483 0.05 . 1 . . . A 20 A H4' . 19040 1 267 . 1 1 20 20 A H5' H 1 4.463 0.05 . 2 . . . A 20 A H5' . 19040 1 268 . 1 1 20 20 A H5'' H 1 4.143 0.05 . 2 . . . A 20 A H5'' . 19040 1 269 . 1 1 20 20 A H8 H 1 8.113 0.05 . 1 . . . A 20 A H8 . 19040 1 270 . 1 1 20 20 A C1' C 13 92.399 0.10 . 1 . . . A 20 A C1' . 19040 1 271 . 1 1 20 20 A C2 C 13 154.299 0.10 . 1 . . . A 20 A C2 . 19040 1 272 . 1 1 20 20 A C3' C 13 73.599 0.10 . 1 . . . A 20 A C3' . 19040 1 273 . 1 1 20 20 A C4' C 13 82.999 0.10 . 1 . . . A 20 A C4' . 19040 1 274 . 1 1 20 20 A C5' C 13 65.599 0.10 . 1 . . . A 20 A C5' . 19040 1 275 . 1 1 20 20 A C8 C 13 139.699 0.10 . 1 . . . A 20 A C8 . 19040 1 276 . 1 1 21 21 C H1' H 1 5.413 0.05 . 1 . . . A 21 C H1' . 19040 1 277 . 1 1 21 21 C H2' H 1 4.193 0.05 . 1 . . . A 21 C H2' . 19040 1 278 . 1 1 21 21 C H3' H 1 4.363 0.05 . 1 . . . A 21 C H3' . 19040 1 279 . 1 1 21 21 C H4' H 1 4.353 0.05 . 1 . . . A 21 C H4' . 19040 1 280 . 1 1 21 21 C H5 H 1 5.433 0.05 . 1 . . . A 21 C H5 . 19040 1 281 . 1 1 21 21 C H5' H 1 4.093 0.05 . 2 . . . A 21 C H5' . 19040 1 282 . 1 1 21 21 C H5'' H 1 4.393 0.05 . 2 . . . A 21 C H5'' . 19040 1 283 . 1 1 21 21 C H6 H 1 7.483 0.05 . 1 . . . A 21 C H6 . 19040 1 284 . 1 1 21 21 C C1' C 13 93.399 0.10 . 1 . . . A 21 C C1' . 19040 1 285 . 1 1 21 21 C C2' C 13 75.899 0.10 . 1 . . . A 21 C C2' . 19040 1 286 . 1 1 21 21 C C3' C 13 73.199 0.10 . 1 . . . A 21 C C3' . 19040 1 287 . 1 1 21 21 C C4' C 13 82.799 0.10 . 1 . . . A 21 C C4' . 19040 1 288 . 1 1 21 21 C C5 C 13 97.699 0.10 . 1 . . . A 21 C C5 . 19040 1 289 . 1 1 21 21 C C5' C 13 65.299 0.10 . 1 . . . A 21 C C5' . 19040 1 290 . 1 1 21 21 C C6 C 13 141.469 0.10 . 1 . . . A 21 C C6 . 19040 1 291 . 1 1 22 22 U H1' H 1 5.643 0.05 . 1 . . . A 22 U H1' . 19040 1 292 . 1 1 22 22 U H2' H 1 4.323 0.05 . 1 . . . A 22 U H2' . 19040 1 293 . 1 1 22 22 U H3' H 1 4.463 0.05 . 1 . . . A 22 U H3' . 19040 1 294 . 1 1 22 22 U H4' H 1 4.373 0.05 . 1 . . . A 22 U H4' . 19040 1 295 . 1 1 22 22 U H5 H 1 5.553 0.05 . 1 . . . A 22 U H5 . 19040 1 296 . 1 1 22 22 U H5' H 1 4.353 0.05 . 2 . . . A 22 U H5' . 19040 1 297 . 1 1 22 22 U H5'' H 1 4.093 0.05 . 2 . . . A 22 U H5'' . 19040 1 298 . 1 1 22 22 U H6 H 1 7.743 0.05 . 1 . . . A 22 U H6 . 19040 1 299 . 1 1 22 22 U C1' C 13 92.599 0.10 . 1 . . . A 22 U C1' . 19040 1 300 . 1 1 22 22 U C2' C 13 75.599 0.10 . 1 . . . A 22 U C2' . 19040 1 301 . 1 1 22 22 U C3' C 13 73.999 0.10 . 1 . . . A 22 U C3' . 19040 1 302 . 1 1 22 22 U C4' C 13 83.499 0.10 . 1 . . . A 22 U C4' . 19040 1 303 . 1 1 22 22 U C5 C 13 104.199 0.10 . 1 . . . A 22 U C5 . 19040 1 304 . 1 1 22 22 U C6 C 13 142.299 0.10 . 1 . . . A 22 U C6 . 19040 1 305 . 1 1 23 23 C H1' H 1 5.673 0.05 . 1 . . . A 23 C H1' . 19040 1 306 . 1 1 23 23 C H2' H 1 4.373 0.05 . 1 . . . A 23 C H2' . 19040 1 307 . 1 1 23 23 C H3' H 1 4.523 0.05 . 1 . . . A 23 C H3' . 19040 1 308 . 1 1 23 23 C H4' H 1 4.353 0.05 . 1 . . . A 23 C H4' . 19040 1 309 . 1 1 23 23 C H5 H 1 5.713 0.05 . 1 . . . A 23 C H5 . 19040 1 310 . 1 1 23 23 C H5' H 1 4.113 0.05 . 2 . . . A 23 C H5' . 19040 1 311 . 1 1 23 23 C H5'' H 1 4.363 0.05 . 2 . . . A 23 C H5'' . 19040 1 312 . 1 1 23 23 C H6 H 1 7.773 0.05 . 1 . . . A 23 C H6 . 19040 1 313 . 1 1 23 23 C C1' C 13 92.899 0.10 . 1 . . . A 23 C C1' . 19040 1 314 . 1 1 23 23 C C2' C 13 75.799 0.10 . 1 . . . A 23 C C2' . 19040 1 315 . 1 1 23 23 C C3' C 13 74.299 0.10 . 1 . . . A 23 C C3' . 19040 1 316 . 1 1 23 23 C C4' C 13 83.199 0.10 . 1 . . . A 23 C C4' . 19040 1 317 . 1 1 23 23 C C5 C 13 98.099 0.10 . 1 . . . A 23 C C5 . 19040 1 318 . 1 1 23 23 C C5' C 13 65.999 0.10 . 1 . . . A 23 C C5' . 19040 1 319 . 1 1 23 23 C C6 C 13 141.999 0.10 . 1 . . . A 23 C C6 . 19040 1 320 . 1 1 24 24 A H1' H 1 5.783 0.05 . 1 . . . A 24 A H1' . 19040 1 321 . 1 1 24 24 A H2 H 1 7.473 0.05 . 1 . . . A 24 A H2 . 19040 1 322 . 1 1 24 24 A H2' H 1 4.673 0.05 . 1 . . . A 24 A H2' . 19040 1 323 . 1 1 24 24 A H3' H 1 4.663 0.05 . 1 . . . A 24 A H3' . 19040 1 324 . 1 1 24 24 A H4' H 1 4.483 0.05 . 1 . . . A 24 A H4' . 19040 1 325 . 1 1 24 24 A H5' H 1 4.373 0.05 . 2 . . . A 24 A H5' . 19040 1 326 . 1 1 24 24 A H5'' H 1 4.163 0.05 . 2 . . . A 24 A H5'' . 19040 1 327 . 1 1 24 24 A H8 H 1 8.093 0.05 . 1 . . . A 24 A H8 . 19040 1 328 . 1 1 24 24 A C1' C 13 91.799 0.10 . 1 . . . A 24 A C1' . 19040 1 329 . 1 1 24 24 A C2 C 13 154.099 0.10 . 1 . . . A 24 A C2 . 19040 1 330 . 1 1 24 24 A C2' C 13 75.699 0.10 . 1 . . . A 24 A C2' . 19040 1 331 . 1 1 24 24 A C3' C 13 74.699 0.10 . 1 . . . A 24 A C3' . 19040 1 332 . 1 1 24 24 A C4' C 13 83.699 0.10 . 1 . . . A 24 A C4' . 19040 1 333 . 1 1 24 24 A C5' C 13 66.999 0.10 . 1 . . . A 24 A C5' . 19040 1 334 . 1 1 24 24 A C8 C 13 140.499 0.10 . 1 . . . A 24 A C8 . 19040 1 335 . 1 1 25 25 A H1' H 1 5.613 0.05 . 1 . . . A 25 A H1' . 19040 1 336 . 1 1 25 25 A H2 H 1 7.733 0.05 . 1 . . . A 25 A H2 . 19040 1 337 . 1 1 25 25 A H2' H 1 4.613 0.05 . 1 . . . A 25 A H2' . 19040 1 338 . 1 1 25 25 A H3' H 1 4.633 0.05 . 1 . . . A 25 A H3' . 19040 1 339 . 1 1 25 25 A H4' H 1 4.483 0.05 . 1 . . . A 25 A H4' . 19040 1 340 . 1 1 25 25 A H5' H 1 4.423 0.05 . 2 . . . A 25 A H5' . 19040 1 341 . 1 1 25 25 A H5'' H 1 4.183 0.05 . 2 . . . A 25 A H5'' . 19040 1 342 . 1 1 25 25 A H8 H 1 7.873 0.05 . 1 . . . A 25 A H8 . 19040 1 343 . 1 1 25 25 A C1' C 13 91.899 0.10 . 1 . . . A 25 A C1' . 19040 1 344 . 1 1 25 25 A C2 C 13 154.299 0.10 . 1 . . . A 25 A C2 . 19040 1 345 . 1 1 25 25 A C2' C 13 75.599 0.10 . 1 . . . A 25 A C2' . 19040 1 346 . 1 1 25 25 A C3' C 13 74.199 0.10 . 1 . . . A 25 A C3' . 19040 1 347 . 1 1 25 25 A C4' C 13 83.299 0.10 . 1 . . . A 25 A C4' . 19040 1 348 . 1 1 25 25 A C5' C 13 66.299 0.10 . 1 . . . A 25 A C5' . 19040 1 349 . 1 1 25 25 A C8 C 13 139.899 0.10 . 1 . . . A 25 A C8 . 19040 1 350 . 1 1 26 26 A H1' H 1 5.693 0.05 . 1 . . . A 26 A H1' . 19040 1 351 . 1 1 26 26 A H2 H 1 7.993 0.05 . 1 . . . A 26 A H2 . 19040 1 352 . 1 1 26 26 A H2' H 1 4.453 0.05 . 1 . . . A 26 A H2' . 19040 1 353 . 1 1 26 26 A H3' H 1 4.543 0.05 . 1 . . . A 26 A H3' . 19040 1 354 . 1 1 26 26 A H4' H 1 4.453 0.05 . 1 . . . A 26 A H4' . 19040 1 355 . 1 1 26 26 A H8 H 1 7.873 0.05 . 1 . . . A 26 A H8 . 19040 1 356 . 1 1 26 26 A C1' C 13 91.899 0.10 . 1 . . . A 26 A C1' . 19040 1 357 . 1 1 26 26 A C2 C 13 154.999 0.10 . 1 . . . A 26 A C2 . 19040 1 358 . 1 1 26 26 A C2' C 13 75.799 0.10 . 1 . . . A 26 A C2' . 19040 1 359 . 1 1 26 26 A C3' C 13 73.699 0.10 . 1 . . . A 26 A C3' . 19040 1 360 . 1 1 26 26 A C4' C 13 83.099 0.10 . 1 . . . A 26 A C4' . 19040 1 361 . 1 1 26 26 A C8 C 13 139.799 0.10 . 1 . . . A 26 A C8 . 19040 1 362 . 1 1 27 27 C H1' H 1 5.463 0.05 . 1 . . . A 27 C H1' . 19040 1 363 . 1 1 27 27 C H2' H 1 4.203 0.05 . 1 . . . A 27 C H2' . 19040 1 364 . 1 1 27 27 C H3' H 1 4.383 0.05 . 1 . . . A 27 C H3' . 19040 1 365 . 1 1 27 27 C H4' H 1 4.343 0.05 . 1 . . . A 27 C H4' . 19040 1 366 . 1 1 27 27 C H5 H 1 5.433 0.05 . 1 . . . A 27 C H5 . 19040 1 367 . 1 1 27 27 C H5' H 1 4.073 0.05 . 2 . . . A 27 C H5' . 19040 1 368 . 1 1 27 27 C H5'' H 1 4.363 0.05 . 2 . . . A 27 C H5'' . 19040 1 369 . 1 1 27 27 C H6 H 1 7.453 0.05 . 1 . . . A 27 C H6 . 19040 1 370 . 1 1 27 27 C C1' C 13 92.949 0.10 . 1 . . . A 27 C C1' . 19040 1 371 . 1 1 27 27 C C2' C 13 75.899 0.10 . 1 . . . A 27 C C2' . 19040 1 372 . 1 1 27 27 C C3' C 13 73.799 0.10 . 1 . . . A 27 C C3' . 19040 1 373 . 1 1 27 27 C C4' C 13 83.099 0.10 . 1 . . . A 27 C C4' . 19040 1 374 . 1 1 27 27 C C5 C 13 97.699 0.10 . 1 . . . A 27 C C5 . 19040 1 375 . 1 1 27 27 C C5' C 13 65.499 0.10 . 1 . . . A 27 C C5' . 19040 1 376 . 1 1 27 27 C C6 C 13 141.349 0.10 . 1 . . . A 27 C C6 . 19040 1 377 . 1 1 28 28 U H1' H 1 5.733 0.05 . 1 . . . A 28 U H1' . 19040 1 378 . 1 1 28 28 U H2' H 1 4.273 0.05 . 1 . . . A 28 U H2' . 19040 1 379 . 1 1 28 28 U H3' H 1 4.533 0.05 . 1 . . . A 28 U H3' . 19040 1 380 . 1 1 28 28 U H4' H 1 4.343 0.05 . 1 . . . A 28 U H4' . 19040 1 381 . 1 1 28 28 U H5 H 1 5.653 0.05 . 1 . . . A 28 U H5 . 19040 1 382 . 1 1 28 28 U H5' H 1 4.083 0.05 . 2 . . . A 28 U H5' . 19040 1 383 . 1 1 28 28 U H6 H 1 7.723 0.05 . 1 . . . A 28 U H6 . 19040 1 384 . 1 1 28 28 U C1' C 13 91.699 0.10 . 1 . . . A 28 U C1' . 19040 1 385 . 1 1 28 28 U C2' C 13 75.599 0.10 . 1 . . . A 28 U C2' . 19040 1 386 . 1 1 28 28 U C3' C 13 75.599 0.10 . 1 . . . A 28 U C3' . 19040 1 387 . 1 1 28 28 U C4' C 13 83.999 0.10 . 1 . . . A 28 U C4' . 19040 1 388 . 1 1 28 28 U C5 C 13 104.799 0.10 . 1 . . . A 28 U C5 . 19040 1 389 . 1 1 28 28 U C5' C 13 66.599 0.10 . 1 . . . A 28 U C5' . 19040 1 390 . 1 1 28 28 U C6 C 13 142.499 0.10 . 1 . . . A 28 U C6 . 19040 1 391 . 1 1 29 29 A H1' H 1 5.913 0.05 . 1 . . . A 29 A H1' . 19040 1 392 . 1 1 29 29 A H2 H 1 8.003 0.05 . 1 . . . A 29 A H2 . 19040 1 393 . 1 1 29 29 A H2' H 1 4.643 0.05 . 1 . . . A 29 A H2' . 19040 1 394 . 1 1 29 29 A H3' H 1 4.643 0.05 . 1 . . . A 29 A H3' . 19040 1 395 . 1 1 29 29 A H4' H 1 4.483 0.05 . 1 . . . A 29 A H4' . 19040 1 396 . 1 1 29 29 A H5' H 1 4.333 0.05 . 2 . . . A 29 A H5' . 19040 1 397 . 1 1 29 29 A H5'' H 1 4.143 0.05 . 2 . . . A 29 A H5'' . 19040 1 398 . 1 1 29 29 A H8 H 1 8.223 0.05 . 1 . . . A 29 A H8 . 19040 1 399 . 1 1 29 29 A C1' C 13 91.399 0.10 . 1 . . . A 29 A C1' . 19040 1 400 . 1 1 29 29 A C2 C 13 154.899 0.10 . 1 . . . A 29 A C2 . 19040 1 401 . 1 1 29 29 A C2' C 13 75.699 0.10 . 1 . . . A 29 A C2' . 19040 1 402 . 1 1 29 29 A C3' C 13 75.299 0.10 . 1 . . . A 29 A C3' . 19040 1 403 . 1 1 29 29 A C4' C 13 84.099 0.10 . 1 . . . A 29 A C4' . 19040 1 404 . 1 1 29 29 A C5' C 13 66.799 0.10 . 1 . . . A 29 A C5' . 19040 1 405 . 1 1 29 29 A C8 C 13 140.899 0.10 . 1 . . . A 29 A C8 . 19040 1 406 . 1 1 30 30 C H1' H 1 5.533 0.05 . 1 . . . A 30 C H1' . 19040 1 407 . 1 1 30 30 C H2' H 1 4.233 0.05 . 1 . . . A 30 C H2' . 19040 1 408 . 1 1 30 30 C H3' H 1 4.473 0.05 . 1 . . . A 30 C H3' . 19040 1 409 . 1 1 30 30 C H4' H 1 4.333 0.05 . 1 . . . A 30 C H4' . 19040 1 410 . 1 1 30 30 C H5 H 1 5.463 0.05 . 1 . . . A 30 C H5 . 19040 1 411 . 1 1 30 30 C H5' H 1 4.103 0.05 . 2 . . . A 30 C H5' . 19040 1 412 . 1 1 30 30 C H5'' H 1 4.323 0.05 . 2 . . . A 30 C H5'' . 19040 1 413 . 1 1 30 30 C H6 H 1 7.493 0.05 . 1 . . . A 30 C H6 . 19040 1 414 . 1 1 30 30 C C1' C 13 92.599 0.10 . 1 . . . A 30 C C1' . 19040 1 415 . 1 1 30 30 C C2' C 13 75.799 0.10 . 1 . . . A 30 C C2' . 19040 1 416 . 1 1 30 30 C C3' C 13 74.599 0.10 . 1 . . . A 30 C C3' . 19040 1 417 . 1 1 30 30 C C4' C 13 83.299 0.10 . 1 . . . A 30 C C4' . 19040 1 418 . 1 1 30 30 C C5 C 13 97.899 0.10 . 1 . . . A 30 C C5 . 19040 1 419 . 1 1 30 30 C C5' C 13 66.199 0.10 . 1 . . . A 30 C C5' . 19040 1 420 . 1 1 30 30 C C6 C 13 141.799 0.10 . 1 . . . A 30 C C6 . 19040 1 421 . 1 1 31 31 A H1' H 1 5.833 0.05 . 1 . . . A 31 A H1' . 19040 1 422 . 1 1 31 31 A H2 H 1 7.853 0.05 . 1 . . . A 31 A H2 . 19040 1 423 . 1 1 31 31 A H2' H 1 4.573 0.05 . 1 . . . A 31 A H2' . 19040 1 424 . 1 1 31 31 A H3' H 1 4.633 0.05 . 1 . . . A 31 A H3' . 19040 1 425 . 1 1 31 31 A H4' H 1 4.423 0.05 . 1 . . . A 31 A H4' . 19040 1 426 . 1 1 31 31 A H5' H 1 4.223 0.05 . 2 . . . A 31 A H5' . 19040 1 427 . 1 1 31 31 A H5'' H 1 4.103 0.05 . 2 . . . A 31 A H5'' . 19040 1 428 . 1 1 31 31 A H8 H 1 8.143 0.05 . 1 . . . A 31 A H8 . 19040 1 429 . 1 1 31 31 A C1' C 13 91.199 0.10 . 1 . . . A 31 A C1' . 19040 1 430 . 1 1 31 31 A C2 C 13 154.899 0.10 . 1 . . . A 31 A C2 . 19040 1 431 . 1 1 31 31 A C2' C 13 75.799 0.10 . 1 . . . A 31 A C2' . 19040 1 432 . 1 1 31 31 A C4' C 13 83.799 0.10 . 1 . . . A 31 A C4' . 19040 1 433 . 1 1 31 31 A C8 C 13 140.899 0.10 . 1 . . . A 31 A C8 . 19040 1 434 . 1 1 32 32 G H1' H 1 5.433 0.05 . 1 . . . A 32 G H1' . 19040 1 435 . 1 1 32 32 G H2' H 1 4.503 0.05 . 1 . . . A 32 G H2' . 19040 1 436 . 1 1 32 32 G H3' H 1 4.613 0.05 . 1 . . . A 32 G H3' . 19040 1 437 . 1 1 32 32 G H4' H 1 4.363 0.05 . 1 . . . A 32 G H4' . 19040 1 438 . 1 1 32 32 G H5' H 1 4.363 0.05 . 2 . . . A 32 G H5' . 19040 1 439 . 1 1 32 32 G H5'' H 1 4.123 0.05 . 2 . . . A 32 G H5'' . 19040 1 440 . 1 1 32 32 G H8 H 1 7.603 0.05 . 1 . . . A 32 G H8 . 19040 1 441 . 1 1 32 32 G C1' C 13 90.999 0.10 . 1 . . . A 32 G C1' . 19040 1 442 . 1 1 32 32 G C2' C 13 75.199 0.10 . 1 . . . A 32 G C2' . 19040 1 443 . 1 1 32 32 G C3' C 13 75.499 0.10 . 1 . . . A 32 G C3' . 19040 1 444 . 1 1 32 32 G C4' C 13 84.199 0.10 . 1 . . . A 32 G C4' . 19040 1 445 . 1 1 32 32 G C5' C 13 67.299 0.10 . 1 . . . A 32 G C5' . 19040 1 446 . 1 1 32 32 G C8 C 13 138.849 0.10 . 1 . . . A 32 G C8 . 19040 1 447 . 1 1 33 33 A H1' H 1 5.833 0.05 . 1 . . . A 33 A H1' . 19040 1 448 . 1 1 33 33 A H2 H 1 7.883 0.05 . 1 . . . A 33 A H2 . 19040 1 449 . 1 1 33 33 A H2' H 1 4.743 0.05 . 1 . . . A 33 A H2' . 19040 1 450 . 1 1 33 33 A H8 H 1 8.073 0.05 . 1 . . . A 33 A H8 . 19040 1 451 . 1 1 33 33 A C1' C 13 90.699 0.10 . 1 . . . A 33 A C1' . 19040 1 452 . 1 1 33 33 A C2 C 13 154.899 0.10 . 1 . . . A 33 A C2 . 19040 1 453 . 1 1 33 33 A C2' C 13 76.099 0.10 . 1 . . . A 33 A C2' . 19040 1 454 . 1 1 33 33 A C8 C 13 141.099 0.10 . 1 . . . A 33 A C8 . 19040 1 455 . 1 1 34 34 G H1' H 1 5.533 0.05 . 1 . . . A 34 G H1' . 19040 1 456 . 1 1 34 34 G H2' H 1 4.693 0.05 . 1 . . . A 34 G H2' . 19040 1 457 . 1 1 34 34 G H8 H 1 7.643 0.05 . 1 . . . A 34 G H8 . 19040 1 458 . 1 1 34 34 G C1' C 13 90.699 0.10 . 1 . . . A 34 G C1' . 19040 1 459 . 1 1 34 34 G C8 C 13 139.499 0.10 . 1 . . . A 34 G C8 . 19040 1 460 . 1 1 35 35 A H1' H 1 5.773 0.05 . 1 . . . A 35 A H1' . 19040 1 461 . 1 1 35 35 A H2 H 1 7.813 0.05 . 1 . . . A 35 A H2 . 19040 1 462 . 1 1 35 35 A H2' H 1 4.683 0.05 . 1 . . . A 35 A H2' . 19040 1 463 . 1 1 35 35 A H3' H 1 4.603 0.05 . 1 . . . A 35 A H3' . 19040 1 464 . 1 1 35 35 A H8 H 1 8.123 0.05 . 1 . . . A 35 A H8 . 19040 1 465 . 1 1 35 35 A C1' C 13 91.499 0.10 . 1 . . . A 35 A C1' . 19040 1 466 . 1 1 35 35 A C2 C 13 154.699 0.10 . 1 . . . A 35 A C2 . 19040 1 467 . 1 1 35 35 A C2' C 13 76.399 0.10 . 1 . . . A 35 A C2' . 19040 1 468 . 1 1 35 35 A C3' C 13 75.799 0.10 . 1 . . . A 35 A C3' . 19040 1 469 . 1 1 35 35 A C8 C 13 141.099 0.10 . 1 . . . A 35 A C8 . 19040 1 470 . 1 1 36 36 C H1' H 1 6.033 0.05 . 1 . . . A 36 C H1' . 19040 1 471 . 1 1 36 36 C H2' H 1 4.483 0.05 . 1 . . . A 36 C H2' . 19040 1 472 . 1 1 36 36 C H3' H 1 4.613 0.05 . 1 . . . A 36 C H3' . 19040 1 473 . 1 1 36 36 C H4' H 1 4.613 0.05 . 1 . . . A 36 C H4' . 19040 1 474 . 1 1 36 36 C H6 H 1 7.863 0.05 . 1 . . . A 36 C H6 . 19040 1 475 . 1 1 36 36 C C1' C 13 91.399 0.10 . 1 . . . A 36 C C1' . 19040 1 476 . 1 1 36 36 C C2' C 13 75.849 0.10 . 1 . . . A 36 C C2' . 19040 1 477 . 1 1 36 36 C C3' C 13 76.499 0.10 . 1 . . . A 36 C C3' . 19040 1 478 . 1 1 36 36 C C4' C 13 84.299 0.10 . 1 . . . A 36 C C4' . 19040 1 479 . 1 1 36 36 C C6 C 13 142.999 0.10 . 1 . . . A 36 C C6 . 19040 1 480 . 1 1 37 37 G H1' H 1 5.773 0.05 . 1 . . . A 37 G H1' . 19040 1 481 . 1 1 37 37 G H2' H 1 4.723 0.05 . 1 . . . A 37 G H2' . 19040 1 482 . 1 1 37 37 G H3' H 1 4.483 0.05 . 1 . . . A 37 G H3' . 19040 1 483 . 1 1 37 37 G H4' H 1 4.543 0.05 . 1 . . . A 37 G H4' . 19040 1 484 . 1 1 37 37 G H8 H 1 8.053 0.05 . 1 . . . A 37 G H8 . 19040 1 485 . 1 1 37 37 G C1' C 13 93.699 0.10 . 1 . . . A 37 G C1' . 19040 1 486 . 1 1 37 37 G C2' C 13 75.099 0.10 . 1 . . . A 37 G C2' . 19040 1 487 . 1 1 37 37 G C3' C 13 73.499 0.10 . 1 . . . A 37 G C3' . 19040 1 488 . 1 1 37 37 G C4' C 13 82.899 0.10 . 1 . . . A 37 G C4' . 19040 1 489 . 1 1 37 37 G C8 C 13 138.499 0.10 . 1 . . . A 37 G C8 . 19040 1 490 . 1 1 38 38 C H1' H 1 5.493 0.05 . 1 . . . A 38 C H1' . 19040 1 491 . 1 1 38 38 C H2' H 1 4.323 0.05 . 1 . . . A 38 C H2' . 19040 1 492 . 1 1 38 38 C H3' H 1 4.543 0.05 . 1 . . . A 38 C H3' . 19040 1 493 . 1 1 38 38 C H4' H 1 4.443 0.05 . 1 . . . A 38 C H4' . 19040 1 494 . 1 1 38 38 C H5 H 1 5.463 0.05 . 1 . . . A 38 C H5 . 19040 1 495 . 1 1 38 38 C H5' H 1 4.533 0.05 . 2 . . . A 38 C H5' . 19040 1 496 . 1 1 38 38 C H5'' H 1 4.143 0.05 . 2 . . . A 38 C H5'' . 19040 1 497 . 1 1 38 38 C H6 H 1 7.793 0.05 . 1 . . . A 38 C H6 . 19040 1 498 . 1 1 38 38 C H41 H 1 6.333 0.05 . 1 . . . A 38 C H41 . 19040 1 499 . 1 1 38 38 C H42 H 1 7.183 0.05 . 1 . . . A 38 C H42 . 19040 1 500 . 1 1 38 38 C C1' C 13 93.949 0.10 . 1 . . . A 38 C C1' . 19040 1 501 . 1 1 38 38 C C2' C 13 75.499 0.10 . 1 . . . A 38 C C2' . 19040 1 502 . 1 1 38 38 C C4' C 13 81.899 0.10 . 1 . . . A 38 C C4' . 19040 1 503 . 1 1 38 38 C C5 C 13 97.099 0.10 . 1 . . . A 38 C C5 . 19040 1 504 . 1 1 38 38 C C5' C 13 64.199 0.10 . 1 . . . A 38 C C5' . 19040 1 505 . 1 1 38 38 C C6 C 13 140.799 0.10 . 1 . . . A 38 C C6 . 19040 1 506 . 1 1 38 38 C N4 N 15 93.455 0.10 . 1 . . . A 38 C N4 . 19040 1 507 . 1 1 39 39 C H1' H 1 5.503 0.05 . 1 . . . A 39 C H1' . 19040 1 508 . 1 1 39 39 C H2' H 1 4.323 0.05 . 1 . . . A 39 C H2' . 19040 1 509 . 1 1 39 39 C H3' H 1 4.593 0.05 . 1 . . . A 39 C H3' . 19040 1 510 . 1 1 39 39 C H4' H 1 4.443 0.05 . 1 . . . A 39 C H4' . 19040 1 511 . 1 1 39 39 C H5 H 1 5.543 0.05 . 1 . . . A 39 C H5 . 19040 1 512 . 1 1 39 39 C H5' H 1 4.533 0.05 . 2 . . . A 39 C H5' . 19040 1 513 . 1 1 39 39 C H5'' H 1 4.083 0.05 . 2 . . . A 39 C H5'' . 19040 1 514 . 1 1 39 39 C H6 H 1 7.763 0.05 . 1 . . . A 39 C H6 . 19040 1 515 . 1 1 39 39 C H41 H 1 6.903 0.05 . 1 . . . A 39 C H41 . 19040 1 516 . 1 1 39 39 C H42 H 1 8.303 0.05 . 1 . . . A 39 C H42 . 19040 1 517 . 1 1 39 39 C C1' C 13 93.899 0.10 . 1 . . . A 39 C C1' . 19040 1 518 . 1 1 39 39 C C2' C 13 75.499 0.10 . 1 . . . A 39 C C2' . 19040 1 519 . 1 1 39 39 C C3' C 13 72.199 0.10 . 1 . . . A 39 C C3' . 19040 1 520 . 1 1 39 39 C C4' C 13 81.899 0.10 . 1 . . . A 39 C C4' . 19040 1 521 . 1 1 39 39 C C5 C 13 97.899 0.10 . 1 . . . A 39 C C5 . 19040 1 522 . 1 1 39 39 C C5' C 13 64.299 0.10 . 1 . . . A 39 C C5' . 19040 1 523 . 1 1 39 39 C C6 C 13 140.899 0.10 . 1 . . . A 39 C C6 . 19040 1 524 . 1 1 39 39 C N4 N 15 97.855 0.10 . 1 . . . A 39 C N4 . 19040 1 525 . 1 1 40 40 A H1' H 1 5.903 0.05 . 1 . . . A 40 A H1' . 19040 1 526 . 1 1 40 40 A H2 H 1 7.123 0.05 . 1 . . . A 40 A H2 . 19040 1 527 . 1 1 40 40 A H2' H 1 4.663 0.05 . 1 . . . A 40 A H2' . 19040 1 528 . 1 1 40 40 A H4' H 1 4.513 0.05 . 1 . . . A 40 A H4' . 19040 1 529 . 1 1 40 40 A H8 H 1 7.973 0.05 . 1 . . . A 40 A H8 . 19040 1 530 . 1 1 40 40 A C1' C 13 93.099 0.10 . 1 . . . A 40 A C1' . 19040 1 531 . 1 1 40 40 A C2 C 13 152.499 0.10 . 1 . . . A 40 A C2 . 19040 1 532 . 1 1 40 40 A C2' C 13 75.799 0.10 . 1 . . . A 40 A C2' . 19040 1 533 . 1 1 40 40 A C4' C 13 83.599 0.10 . 1 . . . A 40 A C4' . 19040 1 534 . 1 1 40 40 A C8 C 13 139.499 0.10 . 1 . . . A 40 A C8 . 19040 1 535 . 1 1 41 41 G H1 H 1 10.624 0.05 . 1 . . . A 41 G H1 . 19040 1 536 . 1 1 41 41 G H1' H 1 5.613 0.05 . 1 . . . A 41 G H1' . 19040 1 537 . 1 1 41 41 G H2' H 1 4.313 0.05 . 1 . . . A 41 G H2' . 19040 1 538 . 1 1 41 41 G H3' H 1 4.183 0.05 . 1 . . . A 41 G H3' . 19040 1 539 . 1 1 41 41 G H4' H 1 4.443 0.05 . 1 . . . A 41 G H4' . 19040 1 540 . 1 1 41 41 G H5' H 1 4.483 0.05 . 2 . . . A 41 G H5' . 19040 1 541 . 1 1 41 41 G H5'' H 1 4.043 0.05 . 2 . . . A 41 G H5'' . 19040 1 542 . 1 1 41 41 G H8 H 1 7.193 0.05 . 1 . . . A 41 G H8 . 19040 1 543 . 1 1 41 41 G C1' C 13 92.299 0.10 . 1 . . . A 41 G C1' . 19040 1 544 . 1 1 41 41 G C2' C 13 76.099 0.10 . 1 . . . A 41 G C2' . 19040 1 545 . 1 1 41 41 G C4' C 13 83.299 0.10 . 1 . . . A 41 G C4' . 19040 1 546 . 1 1 41 41 G C5' C 13 65.799 0.10 . 1 . . . A 41 G C5' . 19040 1 547 . 1 1 41 41 G C8 C 13 136.299 0.10 . 1 . . . A 41 G C8 . 19040 1 548 . 1 1 41 41 G N1 N 15 144.407 0.10 . 1 . . . A 41 G N1 . 19040 1 549 . 1 1 42 42 U H1' H 1 5.733 0.05 . 1 . . . A 42 U H1' . 19040 1 550 . 1 1 42 42 U H2' H 1 4.343 0.05 . 1 . . . A 42 U H2' . 19040 1 551 . 1 1 42 42 U H5 H 1 5.553 0.05 . 1 . . . A 42 U H5 . 19040 1 552 . 1 1 42 42 U H6 H 1 7.703 0.05 . 1 . . . A 42 U H6 . 19040 1 553 . 1 1 42 42 U C1' C 13 91.999 0.10 . 1 . . . A 42 U C1' . 19040 1 554 . 1 1 42 42 U C2' C 13 75.499 0.10 . 1 . . . A 42 U C2' . 19040 1 555 . 1 1 42 42 U C5 C 13 104.699 0.10 . 1 . . . A 42 U C5 . 19040 1 556 . 1 1 42 42 U C6 C 13 142.199 0.10 . 1 . . . A 42 U C6 . 19040 1 557 . 1 1 43 43 C H1' H 1 5.733 0.05 . 1 . . . A 43 C H1' . 19040 1 558 . 1 1 43 43 C H2' H 1 4.493 0.05 . 1 . . . A 43 C H2' . 19040 1 559 . 1 1 43 43 C H3' H 1 4.603 0.05 . 1 . . . A 43 C H3' . 19040 1 560 . 1 1 43 43 C H4' H 1 4.453 0.05 . 1 . . . A 43 C H4' . 19040 1 561 . 1 1 43 43 C H5 H 1 5.733 0.05 . 1 . . . A 43 C H5 . 19040 1 562 . 1 1 43 43 C H6 H 1 7.913 0.05 . 1 . . . A 43 C H6 . 19040 1 563 . 1 1 43 43 C C1' C 13 93.699 0.10 . 1 . . . A 43 C C1' . 19040 1 564 . 1 1 43 43 C C2' C 13 75.599 0.10 . 1 . . . A 43 C C2' . 19040 1 565 . 1 1 43 43 C C3' C 13 73.799 0.10 . 1 . . . A 43 C C3' . 19040 1 566 . 1 1 43 43 C C4' C 13 83.099 0.10 . 1 . . . A 43 C C4' . 19040 1 567 . 1 1 43 43 C C5 C 13 97.899 0.10 . 1 . . . A 43 C C5 . 19040 1 568 . 1 1 43 43 C C6 C 13 143.499 0.10 . 1 . . . A 43 C C6 . 19040 1 569 . 1 1 44 44 A H1' H 1 5.913 0.05 . 1 . . . A 44 A H1' . 19040 1 570 . 1 1 44 44 A H2 H 1 7.863 0.05 . 1 . . . A 44 A H2 . 19040 1 571 . 1 1 44 44 A H2' H 1 4.633 0.05 . 1 . . . A 44 A H2' . 19040 1 572 . 1 1 44 44 A H3' H 1 4.633 0.05 . 1 . . . A 44 A H3' . 19040 1 573 . 1 1 44 44 A H8 H 1 8.183 0.05 . 1 . . . A 44 A H8 . 19040 1 574 . 1 1 44 44 A C1' C 13 92.499 0.10 . 1 . . . A 44 A C1' . 19040 1 575 . 1 1 44 44 A C2 C 13 154.899 0.10 . 1 . . . A 44 A C2 . 19040 1 576 . 1 1 44 44 A C2' C 13 75.699 0.10 . 1 . . . A 44 A C2' . 19040 1 577 . 1 1 44 44 A C3' C 13 73.999 0.10 . 1 . . . A 44 A C3' . 19040 1 578 . 1 1 44 44 A C8 C 13 140.499 0.10 . 1 . . . A 44 A C8 . 19040 1 579 . 1 1 45 45 C H1' H 1 5.643 0.05 . 1 . . . A 45 C H1' . 19040 1 580 . 1 1 45 45 C H2' H 1 4.263 0.05 . 1 . . . A 45 C H2' . 19040 1 581 . 1 1 45 45 C H3' H 1 4.543 0.05 . 1 . . . A 45 C H3' . 19040 1 582 . 1 1 45 45 C H4' H 1 4.323 0.05 . 1 . . . A 45 C H4' . 19040 1 583 . 1 1 45 45 C H5 H 1 5.513 0.05 . 1 . . . A 45 C H5 . 19040 1 584 . 1 1 45 45 C H5' H 1 4.443 0.05 . 2 . . . A 45 C H5' . 19040 1 585 . 1 1 45 45 C H5'' H 1 4.083 0.05 . 2 . . . A 45 C H5'' . 19040 1 586 . 1 1 45 45 C H6 H 1 7.593 0.05 . 1 . . . A 45 C H6 . 19040 1 587 . 1 1 45 45 C C1' C 13 92.599 0.10 . 1 . . . A 45 C C1' . 19040 1 588 . 1 1 45 45 C C2' C 13 75.999 0.10 . 1 . . . A 45 C C2' . 19040 1 589 . 1 1 45 45 C C3' C 13 74.499 0.10 . 1 . . . A 45 C C3' . 19040 1 590 . 1 1 45 45 C C5 C 13 97.899 0.10 . 1 . . . A 45 C C5 . 19040 1 591 . 1 1 45 45 C C5' C 13 65.699 0.10 . 1 . . . A 45 C C5' . 19040 1 592 . 1 1 45 45 C C6 C 13 141.699 0.10 . 1 . . . A 45 C C6 . 19040 1 593 . 1 1 46 46 U H1' H 1 5.813 0.05 . 1 . . . A 46 U H1' . 19040 1 594 . 1 1 46 46 U H2' H 1 4.323 0.05 . 1 . . . A 46 U H2' . 19040 1 595 . 1 1 46 46 U H3' H 1 4.523 0.05 . 1 . . . A 46 U H3' . 19040 1 596 . 1 1 46 46 U H4' H 1 4.393 0.05 . 1 . . . A 46 U H4' . 19040 1 597 . 1 1 46 46 U H5 H 1 5.703 0.05 . 1 . . . A 46 U H5 . 19040 1 598 . 1 1 46 46 U H5' H 1 4.243 0.05 . 2 . . . A 46 U H5' . 19040 1 599 . 1 1 46 46 U H5'' H 1 4.073 0.05 . 2 . . . A 46 U H5'' . 19040 1 600 . 1 1 46 46 U H6 H 1 7.763 0.05 . 1 . . . A 46 U H6 . 19040 1 601 . 1 1 46 46 U C1' C 13 91.099 0.10 . 1 . . . A 46 U C1' . 19040 1 602 . 1 1 46 46 U C2' C 13 75.599 0.10 . 1 . . . A 46 U C2' . 19040 1 603 . 1 1 46 46 U C3' C 13 75.999 0.10 . 1 . . . A 46 U C3' . 19040 1 604 . 1 1 46 46 U C4' C 13 84.699 0.10 . 1 . . . A 46 U C4' . 19040 1 605 . 1 1 46 46 U C5 C 13 104.999 0.10 . 1 . . . A 46 U C5 . 19040 1 606 . 1 1 46 46 U C5' C 13 66.899 0.10 . 1 . . . A 46 U C5' . 19040 1 607 . 1 1 46 46 U C6 C 13 142.999 0.10 . 1 . . . A 46 U C6 . 19040 1 608 . 1 1 47 47 C H1' H 1 5.763 0.05 . 1 . . . A 47 C H1' . 19040 1 609 . 1 1 47 47 C H2' H 1 4.283 0.05 . 1 . . . A 47 C H2' . 19040 1 610 . 1 1 47 47 C H3' H 1 4.523 0.05 . 1 . . . A 47 C H3' . 19040 1 611 . 1 1 47 47 C H4' H 1 4.223 0.05 . 1 . . . A 47 C H4' . 19040 1 612 . 1 1 47 47 C H5 H 1 5.973 0.05 . 1 . . . A 47 C H5 . 19040 1 613 . 1 1 47 47 C H5' H 1 4.073 0.05 . 2 . . . A 47 C H5' . 19040 1 614 . 1 1 47 47 C H5'' H 1 4.043 0.05 . 2 . . . A 47 C H5'' . 19040 1 615 . 1 1 47 47 C H6 H 1 7.723 0.05 . 1 . . . A 47 C H6 . 19040 1 616 . 1 1 47 47 C C1' C 13 91.549 0.10 . 1 . . . A 47 C C1' . 19040 1 617 . 1 1 47 47 C C2' C 13 75.799 0.10 . 1 . . . A 47 C C2' . 19040 1 618 . 1 1 47 47 C C3' C 13 75.999 0.10 . 1 . . . A 47 C C3' . 19040 1 619 . 1 1 47 47 C C4' C 13 84.099 0.10 . 1 . . . A 47 C C4' . 19040 1 620 . 1 1 47 47 C C5 C 13 98.999 0.10 . 1 . . . A 47 C C5 . 19040 1 621 . 1 1 47 47 C C5' C 13 67.199 0.10 . 1 . . . A 47 C C5' . 19040 1 622 . 1 1 47 47 C C6 C 13 143.499 0.10 . 1 . . . A 47 C C6 . 19040 1 623 . 1 1 48 48 A H1' H 1 6.253 0.05 . 1 . . . A 48 A H1' . 19040 1 624 . 1 1 48 48 A H2' H 1 5.403 0.05 . 1 . . . A 48 A H2' . 19040 1 625 . 1 1 48 48 A H3' H 1 5.173 0.05 . 1 . . . A 48 A H3' . 19040 1 626 . 1 1 48 48 A H4' H 1 4.573 0.05 . 1 . . . A 48 A H4' . 19040 1 627 . 1 1 48 48 A H5' H 1 4.413 0.05 . 2 . . . A 48 A H5' . 19040 1 628 . 1 1 48 48 A H5'' H 1 4.193 0.05 . 2 . . . A 48 A H5'' . 19040 1 629 . 1 1 48 48 A H8 H 1 8.283 0.05 . 1 . . . A 48 A H8 . 19040 1 630 . 1 1 48 48 A C1' C 13 91.799 0.10 . 1 . . . A 48 A C1' . 19040 1 631 . 1 1 48 48 A C2' C 13 83.399 0.10 . 1 . . . A 48 A C2' . 19040 1 632 . 1 1 48 48 A C3' C 13 79.999 0.10 . 1 . . . A 48 A C3' . 19040 1 633 . 1 1 48 48 A C4' C 13 86.599 0.10 . 1 . . . A 48 A C4' . 19040 1 634 . 1 1 48 48 A C5' C 13 67.799 0.10 . 1 . . . A 48 A C5' . 19040 1 635 . 1 1 48 48 A C8 C 13 142.699 0.10 . 1 . . . A 48 A C8 . 19040 1 636 . 1 1 49 49 G H1' H 1 5.493 0.05 . 1 . . . A 49 G H1' . 19040 1 637 . 1 1 49 49 G H2' H 1 4.633 0.05 . 1 . . . A 49 G H2' . 19040 1 638 . 1 1 49 49 G H3' H 1 4.763 0.05 . 1 . . . A 49 G H3' . 19040 1 639 . 1 1 49 49 G H4' H 1 4.383 0.05 . 1 . . . A 49 G H4' . 19040 1 640 . 1 1 49 49 G H5' H 1 4.183 0.05 . 2 . . . A 49 G H5' . 19040 1 641 . 1 1 49 49 G H5'' H 1 4.083 0.05 . 2 . . . A 49 G H5'' . 19040 1 642 . 1 1 49 49 G H8 H 1 7.693 0.05 . 1 . . . A 49 G H8 . 19040 1 643 . 1 1 49 49 G C1' C 13 90.299 0.10 . 1 . . . A 49 G C1' . 19040 1 644 . 1 1 49 49 G C2' C 13 75.499 0.10 . 1 . . . A 49 G C2' . 19040 1 645 . 1 1 49 49 G C3' C 13 75.499 0.10 . 1 . . . A 49 G C3' . 19040 1 646 . 1 1 49 49 G C4' C 13 84.299 0.10 . 1 . . . A 49 G C4' . 19040 1 647 . 1 1 49 49 G C5' C 13 67.599 0.10 . 1 . . . A 49 G C5' . 19040 1 648 . 1 1 49 49 G C8 C 13 139.199 0.10 . 1 . . . A 49 G C8 . 19040 1 649 . 1 1 50 50 A H1' H 1 5.913 0.05 . 1 . . . A 50 A H1' . 19040 1 650 . 1 1 50 50 A H2 H 1 7.843 0.05 . 1 . . . A 50 A H2 . 19040 1 651 . 1 1 50 50 A H2' H 1 4.753 0.05 . 1 . . . A 50 A H2' . 19040 1 652 . 1 1 50 50 A H3' H 1 4.623 0.05 . 1 . . . A 50 A H3' . 19040 1 653 . 1 1 50 50 A H4' H 1 4.503 0.05 . 1 . . . A 50 A H4' . 19040 1 654 . 1 1 50 50 A H5' H 1 4.343 0.05 . 2 . . . A 50 A H5' . 19040 1 655 . 1 1 50 50 A H5'' H 1 4.203 0.05 . 2 . . . A 50 A H5'' . 19040 1 656 . 1 1 50 50 A H8 H 1 8.123 0.05 . 1 . . . A 50 A H8 . 19040 1 657 . 1 1 50 50 A C1' C 13 90.299 0.10 . 1 . . . A 50 A C1' . 19040 1 658 . 1 1 50 50 A C2 C 13 154.799 0.10 . 1 . . . A 50 A C2 . 19040 1 659 . 1 1 50 50 A C2' C 13 75.799 0.10 . 1 . . . A 50 A C2' . 19040 1 660 . 1 1 50 50 A C3' C 13 75.799 0.10 . 1 . . . A 50 A C3' . 19040 1 661 . 1 1 50 50 A C4' C 13 84.499 0.10 . 1 . . . A 50 A C4' . 19040 1 662 . 1 1 50 50 A C5' C 13 67.299 0.10 . 1 . . . A 50 A C5' . 19040 1 663 . 1 1 50 50 A C8 C 13 141.399 0.10 . 1 . . . A 50 A C8 . 19040 1 664 . 1 1 51 51 U H1' H 1 5.793 0.05 . 1 . . . A 51 U H1' . 19040 1 665 . 1 1 51 51 U H2' H 1 4.363 0.05 . 1 . . . A 51 U H2' . 19040 1 666 . 1 1 51 51 U H3' H 1 4.623 0.05 . 1 . . . A 51 U H3' . 19040 1 667 . 1 1 51 51 U H4' H 1 4.443 0.05 . 1 . . . A 51 U H4' . 19040 1 668 . 1 1 51 51 U H5 H 1 5.653 0.05 . 1 . . . A 51 U H5 . 19040 1 669 . 1 1 51 51 U H5' H 1 4.253 0.05 . 2 . . . A 51 U H5' . 19040 1 670 . 1 1 51 51 U H5'' H 1 4.163 0.05 . 2 . . . A 51 U H5'' . 19040 1 671 . 1 1 51 51 U H6 H 1 7.723 0.05 . 1 . . . A 51 U H6 . 19040 1 672 . 1 1 51 51 U C1' C 13 91.099 0.10 . 1 . . . A 51 U C1' . 19040 1 673 . 1 1 51 51 U C2' C 13 75.799 0.10 . 1 . . . A 51 U C2' . 19040 1 674 . 1 1 51 51 U C3' C 13 75.799 0.10 . 1 . . . A 51 U C3' . 19040 1 675 . 1 1 51 51 U C4' C 13 84.699 0.10 . 1 . . . A 51 U C4' . 19040 1 676 . 1 1 51 51 U C5 C 13 104.899 0.10 . 1 . . . A 51 U C5 . 19040 1 677 . 1 1 51 51 U C5' C 13 67.299 0.10 . 1 . . . A 51 U C5' . 19040 1 678 . 1 1 51 51 U C6 C 13 143.049 0.10 . 1 . . . A 51 U C6 . 19040 1 679 . 1 1 52 52 A H1' H 1 5.803 0.05 . 1 . . . A 52 A H1' . 19040 1 680 . 1 1 52 52 A H2 H 1 7.803 0.05 . 1 . . . A 52 A H2 . 19040 1 681 . 1 1 52 52 A H2' H 1 4.553 0.05 . 1 . . . A 52 A H2' . 19040 1 682 . 1 1 52 52 A H3' H 1 4.683 0.05 . 1 . . . A 52 A H3' . 19040 1 683 . 1 1 52 52 A H4' H 1 4.293 0.05 . 1 . . . A 52 A H4' . 19040 1 684 . 1 1 52 52 A H5' H 1 4.103 0.05 . 2 . . . A 52 A H5' . 19040 1 685 . 1 1 52 52 A H5'' H 1 4.023 0.05 . 2 . . . A 52 A H5'' . 19040 1 686 . 1 1 52 52 A H8 H 1 8.153 0.05 . 1 . . . A 52 A H8 . 19040 1 687 . 1 1 52 52 A C1' C 13 90.299 0.10 . 1 . . . A 52 A C1' . 19040 1 688 . 1 1 52 52 A C2 C 13 154.799 0.10 . 1 . . . A 52 A C2 . 19040 1 689 . 1 1 52 52 A C2' C 13 75.999 0.10 . 1 . . . A 52 A C2' . 19040 1 690 . 1 1 52 52 A C3' C 13 76.099 0.10 . 1 . . . A 52 A C3' . 19040 1 691 . 1 1 52 52 A C4' C 13 84.399 0.10 . 1 . . . A 52 A C4' . 19040 1 692 . 1 1 52 52 A C5' C 13 67.699 0.10 . 1 . . . A 52 A C5' . 19040 1 693 . 1 1 53 53 U H1' H 1 5.543 0.05 . 1 . . . A 53 U H1' . 19040 1 694 . 1 1 53 53 U H2' H 1 4.353 0.05 . 1 . . . A 53 U H2' . 19040 1 695 . 1 1 53 53 U H3' H 1 4.483 0.05 . 1 . . . A 53 U H3' . 19040 1 696 . 1 1 53 53 U H4' H 1 4.433 0.05 . 1 . . . A 53 U H4' . 19040 1 697 . 1 1 53 53 U H5 H 1 5.463 0.05 . 1 . . . A 53 U H5 . 19040 1 698 . 1 1 53 53 U H5' H 1 4.133 0.05 . 2 . . . A 53 U H5' . 19040 1 699 . 1 1 53 53 U H5'' H 1 4.353 0.05 . 2 . . . A 53 U H5'' . 19040 1 700 . 1 1 53 53 U H6 H 1 7.573 0.05 . 1 . . . A 53 U H6 . 19040 1 701 . 1 1 53 53 U C1' C 13 92.099 0.10 . 1 . . . A 53 U C1' . 19040 1 702 . 1 1 53 53 U C2' C 13 75.499 0.10 . 1 . . . A 53 U C2' . 19040 1 703 . 1 1 53 53 U C3' C 13 74.499 0.10 . 1 . . . A 53 U C3' . 19040 1 704 . 1 1 53 53 U C4' C 13 83.899 0.10 . 1 . . . A 53 U C4' . 19040 1 705 . 1 1 53 53 U C5 C 13 104.199 0.10 . 1 . . . A 53 U C5 . 19040 1 706 . 1 1 53 53 U C5' C 13 65.999 0.10 . 1 . . . A 53 U C5' . 19040 1 707 . 1 1 53 53 U C6 C 13 141.999 0.10 . 1 . . . A 53 U C6 . 19040 1 708 . 1 1 54 54 C H1' H 1 6.053 0.05 . 1 . . . A 54 C H1' . 19040 1 709 . 1 1 54 54 C H2' H 1 4.493 0.05 . 1 . . . A 54 C H2' . 19040 1 710 . 1 1 54 54 C H3' H 1 4.633 0.05 . 1 . . . A 54 C H3' . 19040 1 711 . 1 1 54 54 C H4' H 1 4.623 0.05 . 1 . . . A 54 C H4' . 19040 1 712 . 1 1 54 54 C H5 H 1 5.863 0.05 . 1 . . . A 54 C H5 . 19040 1 713 . 1 1 54 54 C H5' H 1 4.403 0.05 . 2 . . . A 54 C H5' . 19040 1 714 . 1 1 54 54 C H5'' H 1 4.253 0.05 . 2 . . . A 54 C H5'' . 19040 1 715 . 1 1 54 54 C H6 H 1 7.873 0.05 . 1 . . . A 54 C H6 . 19040 1 716 . 1 1 54 54 C C1' C 13 91.199 0.10 . 1 . . . A 54 C C1' . 19040 1 717 . 1 1 54 54 C C2' C 13 75.799 0.10 . 1 . . . A 54 C C2' . 19040 1 718 . 1 1 54 54 C C3' C 13 76.699 0.10 . 1 . . . A 54 C C3' . 19040 1 719 . 1 1 54 54 C C4' C 13 84.299 0.10 . 1 . . . A 54 C C4' . 19040 1 720 . 1 1 54 54 C C5 C 13 98.799 0.10 . 1 . . . A 54 C C5 . 19040 1 721 . 1 1 54 54 C C5' C 13 67.399 0.10 . 1 . . . A 54 C C5' . 19040 1 722 . 1 1 54 54 C C6 C 13 143.199 0.10 . 1 . . . A 54 C C6 . 19040 1 723 . 1 1 55 55 C H1' H 1 5.513 0.05 . 1 . . . A 55 C H1' . 19040 1 724 . 1 1 55 55 C H2' H 1 4.383 0.05 . 1 . . . A 55 C H2' . 19040 1 725 . 1 1 55 55 C H3' H 1 4.513 0.05 . 1 . . . A 55 C H3' . 19040 1 726 . 1 1 55 55 C H5 H 1 5.833 0.05 . 1 . . . A 55 C H5 . 19040 1 727 . 1 1 55 55 C H6 H 1 7.913 0.05 . 1 . . . A 55 C H6 . 19040 1 728 . 1 1 55 55 C H41 H 1 6.993 0.05 . 1 . . . A 55 C H41 . 19040 1 729 . 1 1 55 55 C H42 H 1 8.373 0.05 . 1 . . . A 55 C H42 . 19040 1 730 . 1 1 55 55 C C5 C 13 98.299 0.10 . 1 . . . A 55 C C5 . 19040 1 731 . 1 1 55 55 C C6 C 13 141.799 0.10 . 1 . . . A 55 C C6 . 19040 1 732 . 1 1 55 55 C N4 N 15 99.755 0.10 . 1 . . . A 55 C N4 . 19040 1 733 . 1 1 56 56 U H1' H 1 5.603 0.05 . 1 . . . A 56 U H1' . 19040 1 734 . 1 1 56 56 U H2' H 1 4.673 0.05 . 1 . . . A 56 U H2' . 19040 1 735 . 1 1 56 56 U H3' H 1 4.653 0.05 . 1 . . . A 56 U H3' . 19040 1 736 . 1 1 56 56 U H4' H 1 4.443 0.05 . 1 . . . A 56 U H4' . 19040 1 737 . 1 1 56 56 U H5 H 1 5.533 0.05 . 1 . . . A 56 U H5 . 19040 1 738 . 1 1 56 56 U H5' H 1 4.553 0.05 . 2 . . . A 56 U H5' . 19040 1 739 . 1 1 56 56 U H5'' H 1 4.143 0.05 . 2 . . . A 56 U H5'' . 19040 1 740 . 1 1 56 56 U H6 H 1 7.963 0.05 . 1 . . . A 56 U H6 . 19040 1 741 . 1 1 56 56 U C1' C 13 93.349 0.10 . 1 . . . A 56 U C1' . 19040 1 742 . 1 1 56 56 U C2' C 13 75.299 0.10 . 1 . . . A 56 U C2' . 19040 1 743 . 1 1 56 56 U C3' C 13 72.499 0.10 . 1 . . . A 56 U C3' . 19040 1 744 . 1 1 56 56 U C4' C 13 82.199 0.10 . 1 . . . A 56 U C4' . 19040 1 745 . 1 1 56 56 U C5 C 13 103.699 0.10 . 1 . . . A 56 U C5 . 19040 1 746 . 1 1 56 56 U C5' C 13 64.599 0.10 . 1 . . . A 56 U C5' . 19040 1 747 . 1 1 56 56 U C6 C 13 141.999 0.10 . 1 . . . A 56 U C6 . 19040 1 748 . 1 1 57 57 G H1 H 1 13.162 0.05 . 1 . . . A 57 G H1 . 19040 1 749 . 1 1 57 57 G H1' H 1 5.823 0.05 . 1 . . . A 57 G H1' . 19040 1 750 . 1 1 57 57 G H2' H 1 4.633 0.05 . 1 . . . A 57 G H2' . 19040 1 751 . 1 1 57 57 G H3' H 1 4.593 0.05 . 1 . . . A 57 G H3' . 19040 1 752 . 1 1 57 57 G H4' H 1 4.503 0.05 . 1 . . . A 57 G H4' . 19040 1 753 . 1 1 57 57 G H5' H 1 4.503 0.05 . 2 . . . A 57 G H5' . 19040 1 754 . 1 1 57 57 G H5'' H 1 4.163 0.05 . 2 . . . A 57 G H5'' . 19040 1 755 . 1 1 57 57 G H8 H 1 7.723 0.05 . 1 . . . A 57 G H8 . 19040 1 756 . 1 1 57 57 G C1' C 13 92.499 0.10 . 1 . . . A 57 G C1' . 19040 1 757 . 1 1 57 57 G C2' C 13 75.499 0.10 . 1 . . . A 57 G C2' . 19040 1 758 . 1 1 57 57 G C3' C 13 73.099 0.10 . 1 . . . A 57 G C3' . 19040 1 759 . 1 1 57 57 G C4' C 13 81.999 0.10 . 1 . . . A 57 G C4' . 19040 1 760 . 1 1 57 57 G C5' C 13 65.799 0.10 . 1 . . . A 57 G C5' . 19040 1 761 . 1 1 57 57 G C8 C 13 136.499 0.10 . 1 . . . A 57 G C8 . 19040 1 762 . 1 1 57 57 G N1 N 15 148.485 0.10 . 1 . . . A 57 G N1 . 19040 1 763 . 1 1 58 58 G H1 H 1 11.854 0.05 . 1 . . . A 58 G H1 . 19040 1 764 . 1 1 58 58 G H1' H 1 5.663 0.05 . 1 . . . A 58 G H1' . 19040 1 765 . 1 1 58 58 G H2' H 1 4.523 0.05 . 1 . . . A 58 G H2' . 19040 1 766 . 1 1 58 58 G H3' H 1 4.343 0.05 . 1 . . . A 58 G H3' . 19040 1 767 . 1 1 58 58 G H4' H 1 4.443 0.05 . 1 . . . A 58 G H4' . 19040 1 768 . 1 1 58 58 G H5' H 1 4.483 0.05 . 2 . . . A 58 G H5' . 19040 1 769 . 1 1 58 58 G H5'' H 1 4.043 0.05 . 2 . . . A 58 G H5'' . 19040 1 770 . 1 1 58 58 G H8 H 1 7.173 0.05 . 1 . . . A 58 G H8 . 19040 1 771 . 1 1 58 58 G C1' C 13 93.099 0.10 . 1 . . . A 58 G C1' . 19040 1 772 . 1 1 58 58 G C2' C 13 75.399 0.10 . 1 . . . A 58 G C2' . 19040 1 773 . 1 1 58 58 G C3' C 13 72.599 0.10 . 1 . . . A 58 G C3' . 19040 1 774 . 1 1 58 58 G C4' C 13 83.399 0.10 . 1 . . . A 58 G C4' . 19040 1 775 . 1 1 58 58 G C5' C 13 65.199 0.10 . 1 . . . A 58 G C5' . 19040 1 776 . 1 1 58 58 G C8 C 13 135.799 0.10 . 1 . . . A 58 G C8 . 19040 1 777 . 1 1 58 58 G N1 N 15 146.556 0.10 . 1 . . . A 58 G N1 . 19040 1 778 . 1 1 59 59 U H1' H 1 5.513 0.05 . 1 . . . A 59 U H1' . 19040 1 779 . 1 1 59 59 U H2' H 1 4.203 0.05 . 1 . . . A 59 U H2' . 19040 1 780 . 1 1 59 59 U H3' H 1 4.533 0.05 . 1 . . . A 59 U H3' . 19040 1 781 . 1 1 59 59 U H4' H 1 4.343 0.05 . 1 . . . A 59 U H4' . 19040 1 782 . 1 1 59 59 U H5 H 1 5.383 0.05 . 1 . . . A 59 U H5 . 19040 1 783 . 1 1 59 59 U H6 H 1 7.543 0.05 . 1 . . . A 59 U H6 . 19040 1 784 . 1 1 59 59 U C1' C 13 93.599 0.10 . 1 . . . A 59 U C1' . 19040 1 785 . 1 1 59 59 U C2' C 13 75.799 0.10 . 1 . . . A 59 U C2' . 19040 1 786 . 1 1 59 59 U C3' C 13 72.799 0.10 . 1 . . . A 59 U C3' . 19040 1 787 . 1 1 59 59 U C4' C 13 82.799 0.10 . 1 . . . A 59 U C4' . 19040 1 788 . 1 1 59 59 U C5 C 13 104.099 0.10 . 1 . . . A 59 U C5 . 19040 1 789 . 1 1 59 59 U C6 C 13 140.299 0.10 . 1 . . . A 59 U C6 . 19040 1 stop_ save_