data_31171 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31171 _Entry.Title ; Structure of West Nile Virus 3'- stem-loop_68NTS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-04-30 _Entry.Accession_date 2024-04-30 _Entry.Last_release_date 2024-05-28 _Entry.Original_release_date 2024-05-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Y. Zhu Y. . . . 31171 2 B. Chaubey B. . . . 31171 3 . 'Seattle Structural Genomics Center for Infectious Disease (SSGCID)' . . . . 31171 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 'NIAID, National Institute of Allergy and Infectious Diseases' 'Seattle Structural Genomics Center for Infectious Disease' SSGCID 31171 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID "3'-stemloop RNA" . 31171 'CA+ mismatch' . 31171 Flavivirus . 31171 RNA . 31171 SSGCID . 31171 'Seattle Structural Genomics Center for Infectious Disease' . 31171 'Structural Genomics' . 31171 'UUCG tetraloop' . 31171 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31171 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 171 31171 '15N chemical shifts' 33 31171 '1H chemical shifts' 401 31171 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 . . 2024-11-21 . original BMRB . 31171 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9BLM 'BMRB Entry Tracking System' 31171 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31171 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39214284 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure of Essential RNA Regulatory Elements in the West Nile Virus 3'-Terminal Stem Loop ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 436 _Citation.Journal_issue 22 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _Citation.Journal_CSD 0353 _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 168767 _Citation.Page_last 168767 _Citation.Year 2024 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ying Zhu Y. . . . 31171 1 2 Bhawna Chaubey B. . . . 31171 1 3 Gregory Olsen G. L. . . 31171 1 4 Gabriele Varani G. . . . 31171 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31171 _Assembly.ID 1 _Assembly.Name 'RNA (68-MER)' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 unit_1 1 $entity_1 A A yes . . . . . . 31171 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31171 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GGCCUGGGAUAGACUAGGAG AUCUUCUGCUCUGCACAACC UUCGGGUGGUGCGAGAXCAC AGGAUACU ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 21948.059 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 31171 1 2 . G . 31171 1 3 . C . 31171 1 4 . C . 31171 1 5 . U . 31171 1 6 . G . 31171 1 7 . G . 31171 1 8 . G . 31171 1 9 . A . 31171 1 10 . U . 31171 1 11 . A . 31171 1 12 . G . 31171 1 13 . A . 31171 1 14 . C . 31171 1 15 . U . 31171 1 16 . A . 31171 1 17 . G . 31171 1 18 . G . 31171 1 19 . A . 31171 1 20 . G . 31171 1 21 . A . 31171 1 22 . U . 31171 1 23 . C . 31171 1 24 . U . 31171 1 25 . U . 31171 1 26 . C . 31171 1 27 . U . 31171 1 28 . G . 31171 1 29 . C . 31171 1 30 . U . 31171 1 31 . C . 31171 1 32 . U . 31171 1 33 . G . 31171 1 34 . C . 31171 1 35 . A . 31171 1 36 . C . 31171 1 37 . A . 31171 1 38 . A . 31171 1 39 . C . 31171 1 40 . C . 31171 1 41 . U . 31171 1 42 . U . 31171 1 43 . C . 31171 1 44 . G . 31171 1 45 . G . 31171 1 46 . G . 31171 1 47 . U . 31171 1 48 . G . 31171 1 49 . G . 31171 1 50 . U . 31171 1 51 . G . 31171 1 52 . C . 31171 1 53 . G . 31171 1 54 . A . 31171 1 55 . G . 31171 1 56 . A . 31171 1 57 . AP7 . 31171 1 58 . C . 31171 1 59 . A . 31171 1 60 . C . 31171 1 61 . A . 31171 1 62 . G . 31171 1 63 . G . 31171 1 64 . A . 31171 1 65 . U . 31171 1 66 . A . 31171 1 67 . C . 31171 1 68 . U . 31171 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . G 1 1 31171 1 . G 2 2 31171 1 . C 3 3 31171 1 . C 4 4 31171 1 . U 5 5 31171 1 . G 6 6 31171 1 . G 7 7 31171 1 . G 8 8 31171 1 . A 9 9 31171 1 . U 10 10 31171 1 . A 11 11 31171 1 . G 12 12 31171 1 . A 13 13 31171 1 . C 14 14 31171 1 . U 15 15 31171 1 . A 16 16 31171 1 . G 17 17 31171 1 . G 18 18 31171 1 . A 19 19 31171 1 . G 20 20 31171 1 . A 21 21 31171 1 . U 22 22 31171 1 . C 23 23 31171 1 . U 24 24 31171 1 . U 25 25 31171 1 . C 26 26 31171 1 . U 27 27 31171 1 . G 28 28 31171 1 . C 29 29 31171 1 . U 30 30 31171 1 . C 31 31 31171 1 . U 32 32 31171 1 . G 33 33 31171 1 . C 34 34 31171 1 . A 35 35 31171 1 . C 36 36 31171 1 . A 37 37 31171 1 . A 38 38 31171 1 . C 39 39 31171 1 . C 40 40 31171 1 . U 41 41 31171 1 . U 42 42 31171 1 . C 43 43 31171 1 . G 44 44 31171 1 . G 45 45 31171 1 . G 46 46 31171 1 . U 47 47 31171 1 . G 48 48 31171 1 . G 49 49 31171 1 . U 50 50 31171 1 . G 51 51 31171 1 . C 52 52 31171 1 . G 53 53 31171 1 . A 54 54 31171 1 . G 55 55 31171 1 . A 56 56 31171 1 . AP7 57 57 31171 1 . C 58 58 31171 1 . A 59 59 31171 1 . C 60 60 31171 1 . A 61 61 31171 1 . G 62 62 31171 1 . G 63 63 31171 1 . A 64 64 31171 1 . U 65 65 31171 1 . A 66 66 31171 1 . C 67 67 31171 1 . U 68 68 31171 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 31171 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 11082 organism . 'West Nile virus' 'West Nile virus' . . Viruses . Orthoflavivirus nilense . . . . . . . . . . . . . 31171 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 31171 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31171 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AP7 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AP7 _Chem_comp.Entry_ID 31171 _Chem_comp.ID AP7 _Chem_comp.Provenance PDB _Chem_comp.Name "N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE" _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code AP7 _Chem_comp.PDB_code AP7 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code AP7 _Chem_comp.Number_atoms_all 38 _Chem_comp.Number_atoms_nh 23 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID A _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H15 N5 O7 P' _Chem_comp.Formula_weight 348.229 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1U6P _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 31171 AP7 Nc1[nH+]cnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.370 31171 AP7 Nc1[nH+]cnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.370 31171 AP7 O=P(O)(O)OCC3OC(n2cnc1c(N)[nH+]cnc12)C(O)C3O SMILES ACDLabs 12.01 31171 AP7 UDMBCSSLTHHNCD-KQYNXXCUSA-O InChIKey InChI 1.03 31171 AP7 c1[nH+]c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 31171 AP7 c1[nH+]c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 31171 AP7 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 "5'-adenylic acid" 'SYSTEMATIC NAME' ACDLabs 12.01 31171 AP7 '[(2R,3S,4R,5R)-5-(6-azanylpurin-1-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 31171 AP7 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 C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 83.398 . 19.268 . -15.697 . -0.717 0.818 -0.421 1 . 31171 AP7 N1 N1 N1 N1 . N . . N 1 . . . 1 Y N . . . . 81.627 . 20.963 . -11.167 . -5.765 -0.407 -0.380 2 . 31171 AP7 C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 81.943 . 21.604 . -12.315 . -5.190 0.712 -0.782 3 . 31171 AP7 N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 82.404 . 21.094 . -13.472 . -3.887 0.893 -0.738 4 . 31171 AP7 C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 82.532 . 19.744 . -13.355 . -3.086 -0.063 -0.277 5 . 31171 AP7 C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 82.257 . 18.967 . -12.274 . -3.649 -1.272 0.163 6 . 31171 AP7 C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 81.778 . 19.612 . -11.115 . -5.045 -1.418 0.095 7 . 31171 AP7 N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . 81.459 . 18.977 . -9.958 . -5.656 -2.586 0.515 8 . 31171 AP7 N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 82.513 . 17.648 . -12.539 . -2.628 -2.061 0.575 9 . 31171 AP7 C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 82.945 . 17.653 . -13.796 . -1.501 -1.428 0.420 10 . 31171 AP7 N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 82.975 . 18.891 . -14.332 . -1.731 -0.191 -0.103 11 . 31171 AP7 C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 84.896 . 19.529 . -15.819 . -0.550 1.814 0.754 12 . 31171 AP7 O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 85.266 . 20.498 . -16.774 . -1.497 2.879 0.659 13 . 31171 AP7 C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 85.352 . 18.246 . -16.458 . 0.891 2.335 0.536 14 . 31171 AP7 O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 86.613 . 18.403 . -17.106 . 0.871 3.588 -0.151 15 . 31171 AP7 C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 84.286 . 17.911 . -17.496 . 1.556 1.253 -0.336 16 . 31171 AP7 O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 83.197 . 18.207 . -16.604 . 0.587 0.209 -0.535 17 . 31171 AP7 C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 84.228 . 16.451 . -17.884 . 2.786 0.691 0.379 18 . 31171 AP7 O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 83.813 . 15.664 . -16.770 . 3.462 -0.226 -0.484 19 . 31171 AP7 OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 83.394 . 13.586 . -18.082 . 4.562 -1.745 1.206 20 . 31171 AP7 OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 82.620 . 13.766 . -15.680 . 5.210 -2.049 -1.215 21 . 31171 AP7 P P P P . P . . N 0 . . . 1 N N . . . . 82.836 . 14.417 . -16.992 . 4.802 -1.008 -0.056 22 . 31171 AP7 OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . . . . . . . 5.996 0.051 0.160 23 . 31171 AP7 H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 82.803 . 20.168 . -15.913 . -0.978 1.347 -1.338 24 . 31171 AP7 H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 81.290 . 21.471 . -10.374 . -6.730 -0.491 -0.430 25 . 31171 AP7 H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 81.806 . 22.675 . -12.301 . -5.812 1.509 -1.162 26 . 31171 AP7 H61 H61 H61 H61 . H . . N 0 . . . 1 N N . . . . 81.559 . 17.984 . -9.889 . -6.621 -2.674 0.463 27 . 31171 AP7 H62 H62 H62 H62 . H . . N 0 . . . 1 N N . . . . 81.124 . 19.502 . -9.175 . -5.120 -3.317 0.860 28 . 31171 AP7 H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 83.240 . 16.762 . -14.331 . -0.528 -1.825 0.669 29 . 31171 AP7 H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 85.293 . 19.850 . -14.845 . -0.638 1.303 1.713 30 . 31171 AP7 HO2' HO2' HO2' HO'2 . H . . N 0 . . . 0 N N . . . . 86.211 . 20.593 . -16.780 . -1.433 3.529 1.372 31 . 31171 AP7 H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 85.478 . 17.456 . -15.703 . 1.411 2.432 1.489 32 . 31171 AP7 HO3' HO3' HO3' H3T . H . . N 0 . . . 0 N Y . . . . 86.873 . 17.578 . -17.499 . 0.413 4.292 0.328 33 . 31171 AP7 H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 84.376 . 18.415 . -18.470 . 1.845 1.677 -1.298 34 . 31171 AP7 H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 N N . . . . 83.509 . 16.323 . -18.707 . 3.460 1.508 0.639 35 . 31171 AP7 H5' H5' H5' H5'1 . H . . N 0 . . . 1 N N . . . . 85.226 . 16.122 . -18.209 . 2.475 0.174 1.286 36 . 31171 AP7 HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 N N . . . . 82.886 . 12.855 . -15.730 . 6.011 -2.556 -1.024 37 . 31171 AP7 HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 N N . . . . -0.580 . -0.741 . -0.132 . 6.208 0.570 -0.628 38 . 31171 AP7 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1' N9 N N 1 . 31171 AP7 2 . SING C1' C2' N N 2 . 31171 AP7 3 . SING C1' O4' N N 3 . 31171 AP7 4 . SING C1' H1' N N 4 . 31171 AP7 5 . SING N1 C2 Y N 5 . 31171 AP7 6 . DOUB N1 C6 Y N 6 . 31171 AP7 7 . SING N1 H1 N N 7 . 31171 AP7 8 . DOUB C2 N3 Y N 8 . 31171 AP7 9 . SING C2 H2 N N 9 . 31171 AP7 10 . SING N3 C4 Y N 10 . 31171 AP7 11 . DOUB C4 C5 Y N 11 . 31171 AP7 12 . SING C4 N9 Y N 12 . 31171 AP7 13 . SING C5 C6 Y N 13 . 31171 AP7 14 . SING C5 N7 Y N 14 . 31171 AP7 15 . SING C6 N6 N N 15 . 31171 AP7 16 . SING N6 H61 N N 16 . 31171 AP7 17 . SING N6 H62 N N 17 . 31171 AP7 18 . DOUB N7 C8 Y N 18 . 31171 AP7 19 . SING C8 N9 Y N 19 . 31171 AP7 20 . SING C8 H8 N N 20 . 31171 AP7 21 . SING C2' O2' N N 21 . 31171 AP7 22 . SING C2' C3' N N 22 . 31171 AP7 23 . SING C2' H2' N N 23 . 31171 AP7 24 . SING O2' HO2' N N 24 . 31171 AP7 25 . SING C3' O3' N N 25 . 31171 AP7 26 . SING C3' C4' N N 26 . 31171 AP7 27 . SING C3' H3' N N 27 . 31171 AP7 28 . SING O3' HO3' N N 28 . 31171 AP7 29 . SING C4' O4' N N 29 . 31171 AP7 30 . SING C4' C5' N N 30 . 31171 AP7 31 . SING C4' H4' N N 31 . 31171 AP7 32 . SING C5' O5' N N 32 . 31171 AP7 33 . SING C5' H5'' N N 33 . 31171 AP7 34 . SING C5' H5' N N 34 . 31171 AP7 35 . SING O5' P N N 35 . 31171 AP7 36 . DOUB OP1 P N N 36 . 31171 AP7 37 . SING OP2 P N N 37 . 31171 AP7 38 . SING OP2 HOP2 N N 38 . 31171 AP7 39 . SING P OP3 N N 39 . 31171 AP7 40 . SING OP3 HOP3 N N 40 . 31171 AP7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31171 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM RNA (68-MER), 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (68-MER)' 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM 0.1 . . . 31171 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31171 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM RNA (68-MER), 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (68-MER)' 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM 0.1 . . . 31171 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 31171 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM [U-99% 13C; U-99% 15N] RNA (68-MER), 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (68-MER)' '[U-99% 13C; U-99% 15N]' 1 $assembly 1 $entity_1 . . 0.8 . . mM 0.1 . . . 31171 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 31171 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM [U-99% 13C; U-99% 15N] RNA (68-MER), 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (68-MER)' '[U-99% 13C; U-99% 15N]' 1 $assembly 1 $entity_1 . . 0.8 . . mM 0.1 . . . 31171 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 31171 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM [U-2H] RNA (68-MER), 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (68-MER)' [U-2H] 1 $assembly 1 $entity_1 . . 0.8 . . mM 0.1 . . . 31171 5 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 31171 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 20 . mM 31171 1 pH 6.4 . pH 31171 1 pressure 1 . atm 31171 1 temperature 310 . K 31171 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 31171 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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' 20 . mM 31171 2 pH 6.4 . pH 31171 2 pressure 1 . atm 31171 2 temperature 288 . K 31171 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31171 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31171 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31171 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31171 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31171 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31171 2 'structure calculation' . 31171 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31171 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Woonghee Lee, John L. Markley' . . 31171 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31171 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31171 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31171 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 31171 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE II' . 600 . . . 31171 1 2 NMR_spectrometer_2 Bruker 'AVANCE II' . 800 . . . 31171 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 31171 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31171 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31171 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31171 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31171 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31171 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31171 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 31171 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.25 . . . . . 31171 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 31171 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.1 . . . . . 31171 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31171 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 31171 1 2 '2D 1H-1H NOESY' . . . 31171 1 3 '2D 1H-1H TOCSY' . . . 31171 1 4 '2D 1H-15N HSQC' . . . 31171 1 5 '2D 1H-13C HSQC' . . . 31171 1 6 '2D 1H-1H NOESY' . . . 31171 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 G H1' H 1 5.836 0.002 . 1 . . . . A 1 G H1' . 31171 1 2 . 1 . 1 1 1 G H2' H 1 4.794 0.004 . 1 . . . . A 1 G H2' . 31171 1 3 . 1 . 1 1 1 G H3' H 1 4.853 0.001 . 1 . . . . A 1 G H3' . 31171 1 4 . 1 . 1 1 1 G H8 H 1 8.088 0.007 . 1 . . . . A 1 G H8 . 31171 1 5 . 1 . 1 2 2 G H1' H 1 5.948 0.002 . 1 . . . . A 2 G H1' . 31171 1 6 . 1 . 1 2 2 G H2' H 1 4.99 0.001 . 1 . . . . A 2 G H2' . 31171 1 7 . 1 . 1 2 2 G H8 H 1 8.041 0.007 . 1 . . . . A 2 G H8 . 31171 1 8 . 1 . 1 3 3 C H1' H 1 5.572 0.001 . 1 . . . . A 3 C H1' . 31171 1 9 . 1 . 1 3 3 C H2' H 1 4.45 0.001 . 1 . . . . A 3 C H2' . 31171 1 10 . 1 . 1 3 3 C H5 H 1 5.688 0.0025 . 1 . . . . A 3 C H5 . 31171 1 11 . 1 . 1 3 3 C H6 H 1 7.853 0.013 . 1 . . . . A 3 C H6 . 31171 1 12 . 1 . 1 3 3 C H41 H 1 8.509 0.002 . 1 . . . . A 3 C H41 . 31171 1 13 . 1 . 1 3 3 C H42 H 1 6.985 0.001 . 1 . . . . A 3 C H42 . 31171 1 14 . 1 . 1 3 3 C C1' C 13 93.541 0 . 1 . . . . A 3 C C1' . 31171 1 15 . 1 . 1 3 3 C C5 C 13 97.12 0 . 1 . . . . A 3 C C5 . 31171 1 16 . 1 . 1 4 4 C H1' H 1 5.51 0.06 . 1 . . . . A 4 C H1' . 31171 1 17 . 1 . 1 4 4 C H2' H 1 4.433 0.002 . 1 . . . . A 4 C H2' . 31171 1 18 . 1 . 1 4 4 C H5 H 1 5.512 0.015 . 1 . . . . A 4 C H5 . 31171 1 19 . 1 . 1 4 4 C H6 H 1 7.894 0.007 . 1 . . . . A 4 C H6 . 31171 1 20 . 1 . 1 4 4 C H41 H 1 8.398 0 . 1 . . . . A 4 C H41 . 31171 1 21 . 1 . 1 4 4 C H42 H 1 6.981 0.007 . 1 . . . . A 4 C H42 . 31171 1 22 . 1 . 1 4 4 C C1' C 13 93.226 0 . 1 . . . . A 4 C C1' . 31171 1 23 . 1 . 1 4 4 C C5 C 13 97.85 0 . 1 . . . . A 4 C C5 . 31171 1 24 . 1 . 1 5 5 U H1' H 1 5.654 0.004 . 1 . . . . A 5 U H1' . 31171 1 25 . 1 . 1 5 5 U H2' H 1 4.611 0.001 . 1 . . . . A 5 U H2' . 31171 1 26 . 1 . 1 5 5 U H3 H 1 13.48 0.003 . 1 . . . . A 5 U H3 . 31171 1 27 . 1 . 1 5 5 U H5 H 1 5.652 0.003 . 1 . . . . A 5 U H5 . 31171 1 28 . 1 . 1 5 5 U H6 H 1 7.816 0.002 . 1 . . . . A 5 U H6 . 31171 1 29 . 1 . 1 5 5 U C1' C 13 93.481 0 . 1 . . . . A 5 U C1' . 31171 1 30 . 1 . 1 5 5 U C5 C 13 103.23 0 . 1 . . . . A 5 U C5 . 31171 1 31 . 1 . 1 6 6 G H1 H 1 10.433 0 . 1 . . . . A 6 G H1 . 31171 1 32 . 1 . 1 6 6 G H1' H 1 5.747 0.002 . 1 . . . . A 6 G H1' . 31171 1 33 . 1 . 1 6 6 G H2' H 1 4.701 0.001 . 1 . . . . A 6 G H2' . 31171 1 34 . 1 . 1 6 6 G H8 H 1 7.696 0.002 . 1 . . . . A 6 G H8 . 31171 1 35 . 1 . 1 6 6 G C1' C 13 93.32 0 . 1 . . . . A 6 G C1' . 31171 1 36 . 1 . 1 7 7 G H1 H 1 13.187 0.004 . 1 . . . . A 7 G H1 . 31171 1 37 . 1 . 1 7 7 G H1' H 1 5.526 0.004 . 1 . . . . A 7 G H1' . 31171 1 38 . 1 . 1 7 7 G H2' H 1 4.63 0.002 . 1 . . . . A 7 G H2' . 31171 1 39 . 1 . 1 7 7 G H8 H 1 7.092 0.001 . 1 . . . . A 7 G H8 . 31171 1 40 . 1 . 1 8 8 G H1' H 1 5.839 0.003 . 1 . . . . A 8 G H1' . 31171 1 41 . 1 . 1 8 8 G H2' H 1 4.784 0.004 . 1 . . . . A 8 G H2' . 31171 1 42 . 1 . 1 8 8 G H8 H 1 7.903 0.002 . 1 . . . . A 8 G H8 . 31171 1 43 . 1 . 1 9 9 A H1' H 1 6.156 0.003 . 1 . . . . A 9 A H1' . 31171 1 44 . 1 . 1 9 9 A H2 H 1 8.252 0.001 . 1 . . . . A 9 A H2 . 31171 1 45 . 1 . 1 9 9 A H2' H 1 4.932 0.001 . 1 . . . . A 9 A H2' . 31171 1 46 . 1 . 1 9 9 A H3' H 1 4.898 0.001 . 1 . . . . A 9 A H3' . 31171 1 47 . 1 . 1 9 9 A H8 H 1 8.4 0.001 . 1 . . . . A 9 A H8 . 31171 1 48 . 1 . 1 9 9 A C3' C 13 75.36 0 . 1 . . . . A 9 A C3' . 31171 1 49 . 1 . 1 10 10 U H1' H 1 6.143 0.001 . 1 . . . . A 10 U H1' . 31171 1 50 . 1 . 1 10 10 U H2' H 1 4.809 0.002 . 1 . . . . A 10 U H2' . 31171 1 51 . 1 . 1 10 10 U H3' H 1 5.17 0.002 . 1 . . . . A 10 U H3' . 31171 1 52 . 1 . 1 10 10 U H5 H 1 5.934 0 . 1 . . . . A 10 U H5 . 31171 1 53 . 1 . 1 10 10 U H6 H 1 7.781 0.006 . 1 . . . . A 10 U H6 . 31171 1 54 . 1 . 1 11 11 A H1' H 1 5.753 0.002 . 1 . . . . A 11 A H1' . 31171 1 55 . 1 . 1 11 11 A H2 H 1 8.201 0.002 . 1 . . . . A 11 A H2 . 31171 1 56 . 1 . 1 11 11 A H2' H 1 4.223 0.001 . 1 . . . . A 11 A H2' . 31171 1 57 . 1 . 1 11 11 A H8 H 1 8.333 0.001 . 1 . . . . A 11 A H8 . 31171 1 58 . 1 . 1 12 12 G H1' H 1 5.845 0.002 . 1 . . . . A 12 G H1' . 31171 1 59 . 1 . 1 12 12 G H2' H 1 4.592 0.002 . 1 . . . . A 12 G H2' . 31171 1 60 . 1 . 1 12 12 G H8 H 1 7.625 0.002 . 1 . . . . A 12 G H8 . 31171 1 61 . 1 . 1 13 13 A H1' H 1 5.432 0.003 . 1 . . . . A 13 A H1' . 31171 1 62 . 1 . 1 13 13 A H2 H 1 7.243 0.001 . 1 . . . . A 13 A H2 . 31171 1 63 . 1 . 1 13 13 A H2' H 1 4.325 0.001 . 1 . . . . A 13 A H2' . 31171 1 64 . 1 . 1 13 13 A H8 H 1 8.243 0.002 . 1 . . . . A 13 A H8 . 31171 1 65 . 1 . 1 14 14 C H1' H 1 5.488 0.004 . 1 . . . . A 14 C H1' . 31171 1 66 . 1 . 1 14 14 C H2' H 1 4.362 0.002 . 1 . . . . A 14 C H2' . 31171 1 67 . 1 . 1 14 14 C H5 H 1 5.438 0.005 . 1 . . . . A 14 C H5 . 31171 1 68 . 1 . 1 14 14 C H6 H 1 7.832 0.005 . 1 . . . . A 14 C H6 . 31171 1 69 . 1 . 1 14 14 C H41 H 1 8.355 0.002 . 1 . . . . A 14 C H41 . 31171 1 70 . 1 . 1 14 14 C H42 H 1 7.303 0.002 . 1 . . . . A 14 C H42 . 31171 1 71 . 1 . 1 15 15 U H1' H 1 5.657 0.004 . 1 . . . . A 15 U H1' . 31171 1 72 . 1 . 1 15 15 U H2' H 1 4.264 0.003 . 1 . . . . A 15 U H2' . 31171 1 73 . 1 . 1 15 15 U H3 H 1 11.757 0.003 . 1 . . . . A 15 U H3 . 31171 1 74 . 1 . 1 15 15 U H5 H 1 5.64 0.002 . 1 . . . . A 15 U H5 . 31171 1 75 . 1 . 1 15 15 U H6 H 1 7.876 0.002 . 1 . . . . A 15 U H6 . 31171 1 76 . 1 . 1 15 15 U C1' C 13 93.62 0 . 1 . . . . A 15 U C1' . 31171 1 77 . 1 . 1 15 15 U C5 C 13 102.94 0 . 1 . . . . A 15 U C5 . 31171 1 78 . 1 . 1 16 16 A H1' H 1 5.925 0.001 . 1 . . . . A 16 A H1' . 31171 1 79 . 1 . 1 16 16 A H2 H 1 7.007 0.005 . 1 . . . . A 16 A H2 . 31171 1 80 . 1 . 1 16 16 A H2' H 1 4.767 0.001 . 1 . . . . A 16 A H2' . 31171 1 81 . 1 . 1 16 16 A H8 H 1 8.318 0.002 . 1 . . . . A 16 A H8 . 31171 1 82 . 1 . 1 16 16 A C1' C 13 94.148 0 . 1 . . . . A 16 A C1' . 31171 1 83 . 1 . 1 17 17 G H1 H 1 12.813 0.003 . 1 . . . . A 17 G H1 . 31171 1 84 . 1 . 1 17 17 G H1' H 1 5.514 0.001 . 1 . . . . A 17 G H1' . 31171 1 85 . 1 . 1 17 17 G H2' H 1 4.532 0.001 . 1 . . . . A 17 G H2' . 31171 1 86 . 1 . 1 17 17 G H8 H 1 7.056 0.005 . 1 . . . . A 17 G H8 . 31171 1 87 . 1 . 1 17 17 G C1' C 13 93.872 0 . 1 . . . . A 17 G C1' . 31171 1 88 . 1 . 1 18 18 G H1 H 1 12.566 0.005 . 1 . . . . A 18 G H1 . 31171 1 89 . 1 . 1 18 18 G H1' H 1 5.703 0.002 . 1 . . . . A 18 G H1' . 31171 1 90 . 1 . 1 18 18 G H2' H 1 4.467 0.002 . 1 . . . . A 18 G H2' . 31171 1 91 . 1 . 1 18 18 G H8 H 1 7.08 0.002 . 1 . . . . A 18 G H8 . 31171 1 92 . 1 . 1 19 19 A H1' H 1 5.925 0.01 . 1 . . . . A 19 A H1' . 31171 1 93 . 1 . 1 19 19 A H2 H 1 7.843 0 . 1 . . . . A 19 A H2 . 31171 1 94 . 1 . 1 19 19 A H2' H 1 4.576 0.03 . 1 . . . . A 19 A H2' . 31171 1 95 . 1 . 1 19 19 A H8 H 1 7.735 0 . 1 . . . . A 19 A H8 . 31171 1 96 . 1 . 1 19 19 A C1' C 13 92.478 0 . 1 . . . . A 19 A C1' . 31171 1 97 . 1 . 1 19 19 A C8 C 13 138.105 0 . 1 . . . . A 19 A C8 . 31171 1 98 . 1 . 1 20 20 G H1 H 1 12.701 0.06 . 1 . . . . A 20 G H1 . 31171 1 99 . 1 . 1 20 20 G H1' H 1 5.662 0.06 . 1 . . . . A 20 G H1' . 31171 1 100 . 1 . 1 20 20 G H2' H 1 4.618 0.03 . 1 . . . . A 20 G H2' . 31171 1 101 . 1 . 1 20 20 G H3' H 1 4.821 0.01 . 1 . . . . A 20 G H3' . 31171 1 102 . 1 . 1 20 20 G H8 H 1 7.412 0.03 . 1 . . . . A 20 G H8 . 31171 1 103 . 1 . 1 20 20 G C1' C 13 94.115 0 . 1 . . . . A 20 G C1' . 31171 1 104 . 1 . 1 20 20 G C2' C 13 76.105 0 . 1 . . . . A 20 G C2' . 31171 1 105 . 1 . 1 20 20 G C3' C 13 76.322 0 . 1 . . . . A 20 G C3' . 31171 1 106 . 1 . 1 21 21 A H1' H 1 5.999 0.07 . 1 . . . . A 21 A H1' . 31171 1 107 . 1 . 1 21 21 A H2 H 1 7.587 0 . 1 . . . . A 21 A H2 . 31171 1 108 . 1 . 1 21 21 A H2' H 1 4.619 0.1 . 1 . . . . A 21 A H2' . 31171 1 109 . 1 . 1 21 21 A H3' H 1 4.648 0 . 1 . . . . A 21 A H3' . 31171 1 110 . 1 . 1 21 21 A H4' H 1 4.36 0.01 . 1 . . . . A 21 A H4' . 31171 1 111 . 1 . 1 21 21 A H5' H 1 4.332 0.01 . 1 . . . . A 21 A H5' . 31171 1 112 . 1 . 1 21 21 A H5'' H 1 4.258 0.01 . 1 . . . . A 21 A H5'' . 31171 1 113 . 1 . 1 21 21 A H8 H 1 8.108 0.11 . 1 . . . . A 21 A H8 . 31171 1 114 . 1 . 1 21 21 A C1' C 13 92.606 0 . 1 . . . . A 21 A C1' . 31171 1 115 . 1 . 1 21 21 A C2 C 13 151.44 0 . 1 . . . . A 21 A C2 . 31171 1 116 . 1 . 1 21 21 A C3' C 13 74.651 0 . 1 . . . . A 21 A C3' . 31171 1 117 . 1 . 1 21 21 A C4' C 13 83.659 0 . 1 . . . . A 21 A C4' . 31171 1 118 . 1 . 1 21 21 A C5' C 13 68.276 0 . 1 . . . . A 21 A C5' . 31171 1 119 . 1 . 1 21 21 A C8 C 13 138 0 . 1 . . . . A 21 A C8 . 31171 1 120 . 1 . 1 22 22 U H1' H 1 5.479 0.1 . 1 . . . . A 22 U H1' . 31171 1 121 . 1 . 1 22 22 U H2' H 1 4.37 0.09 . 1 . . . . A 22 U H2' . 31171 1 122 . 1 . 1 22 22 U H3 H 1 13.887 0.09 . 1 . . . . A 22 U H3 . 31171 1 123 . 1 . 1 22 22 U H5 H 1 5.316 0.21 . 1 . . . . A 22 U H5 . 31171 1 124 . 1 . 1 22 22 U H6 H 1 7.645 0.09 . 1 . . . . A 22 U H6 . 31171 1 125 . 1 . 1 22 22 U C1' C 13 95.123 0 . 1 . . . . A 22 U C1' . 31171 1 126 . 1 . 1 22 22 U C5 C 13 105.632 0 . 1 . . . . A 22 U C5 . 31171 1 127 . 1 . 1 22 22 U C6 C 13 139.132 0 . 1 . . . . A 22 U C6 . 31171 1 128 . 1 . 1 22 22 U N3 N 15 164.835 0 . 1 . . . . A 22 U N3 . 31171 1 129 . 1 . 1 23 23 C H1' H 1 5.546 0.08 . 1 . . . . A 23 C H1' . 31171 1 130 . 1 . 1 23 23 C H2' H 1 4.525 0.09 . 1 . . . . A 23 C H2' . 31171 1 131 . 1 . 1 23 23 C H5 H 1 5.527 0 . 1 . . . . A 23 C H5 . 31171 1 132 . 1 . 1 23 23 C H6 H 1 7.731 0.03 . 1 . . . . A 23 C H6 . 31171 1 133 . 1 . 1 23 23 C H41 H 1 8.046 0.02 . 1 . . . . A 23 C H41 . 31171 1 134 . 1 . 1 23 23 C H42 H 1 6.722 0.01 . 1 . . . . A 23 C H42 . 31171 1 135 . 1 . 1 23 23 C C1' C 13 93.526 0 . 1 . . . . A 23 C C1' . 31171 1 136 . 1 . 1 23 23 C C5 C 13 98.601 0 . 1 . . . . A 23 C C5 . 31171 1 137 . 1 . 1 23 23 C N4 N 15 98.272 0.01 . 1 . . . . A 23 C N4 . 31171 1 138 . 1 . 1 24 24 U H1' H 1 5.493 0.21 . 1 . . . . A 24 U H1' . 31171 1 139 . 1 . 1 24 24 U H2' H 1 4.228 0.1 . 1 . . . . A 24 U H2' . 31171 1 140 . 1 . 1 24 24 U H3 H 1 11.576 0.06 . 1 . . . . A 24 U H3 . 31171 1 141 . 1 . 1 24 24 U H5 H 1 5.605 0.12 . 1 . . . . A 24 U H5 . 31171 1 142 . 1 . 1 24 24 U H6 H 1 7.768 0.1 . 1 . . . . A 24 U H6 . 31171 1 143 . 1 . 1 24 24 U C1' C 13 95.285 0 . 1 . . . . A 24 U C1' . 31171 1 144 . 1 . 1 24 24 U C2' C 13 76.475 0 . 1 . . . . A 24 U C2' . 31171 1 145 . 1 . 1 24 24 U C5 C 13 105.632 0 . 1 . . . . A 24 U C5 . 31171 1 146 . 1 . 1 24 24 U C6 C 13 138.7 0 . 1 . . . . A 24 U C6 . 31171 1 147 . 1 . 1 24 24 U N3 N 15 160.053 0 . 1 . . . . A 24 U N3 . 31171 1 148 . 1 . 1 25 25 U H1' H 1 5.546 0.12 . 1 . . . . A 25 U H1' . 31171 1 149 . 1 . 1 25 25 U H2' H 1 4.308 0.1 . 1 . . . . A 25 U H2' . 31171 1 150 . 1 . 1 25 25 U H3 H 1 13.806 0 . 1 . . . . A 25 U H3 . 31171 1 151 . 1 . 1 25 25 U H5 H 1 5.634 0.03 . 1 . . . . A 25 U H5 . 31171 1 152 . 1 . 1 25 25 U H6 H 1 7.902 0.1 . 1 . . . . A 25 U H6 . 31171 1 153 . 1 . 1 25 25 U C1' C 13 92.32 0 . 1 . . . . A 25 U C1' . 31171 1 154 . 1 . 1 25 25 U C5 C 13 104.761 0 . 1 . . . . A 25 U C5 . 31171 1 155 . 1 . 1 25 25 U C6 C 13 140.258 0 . 1 . . . . A 25 U C6 . 31171 1 156 . 1 . 1 26 26 C H1' H 1 5.408 0.09 . 1 . . . . A 26 C H1' . 31171 1 157 . 1 . 1 26 26 C H2' H 1 4.188 0.1 . 1 . . . . A 26 C H2' . 31171 1 158 . 1 . 1 26 26 C H5 H 1 5.849 0.04 . 1 . . . . A 26 C H5 . 31171 1 159 . 1 . 1 26 26 C H6 H 1 7.777 0.08 . 1 . . . . A 26 C H6 . 31171 1 160 . 1 . 1 26 26 C C1' C 13 94.016 0 . 1 . . . . A 26 C C1' . 31171 1 161 . 1 . 1 26 26 C C2' C 13 76.577 0 . 1 . . . . A 26 C C2' . 31171 1 162 . 1 . 1 26 26 C C5 C 13 99.455 0 . 1 . . . . A 26 C C5 . 31171 1 163 . 1 . 1 27 27 U H1' H 1 5.664 0.11 . 1 . . . . A 27 U H1' . 31171 1 164 . 1 . 1 27 27 U H2' H 1 4.623 0.1 . 1 . . . . A 27 U H2' . 31171 1 165 . 1 . 1 27 27 U H3 H 1 13.963 0.11 . 1 . . . . A 27 U H3 . 31171 1 166 . 1 . 1 27 27 U H5 H 1 5.647 0.03 . 1 . . . . A 27 U H5 . 31171 1 167 . 1 . 1 27 27 U H6 H 1 7.847 0.09 . 1 . . . . A 27 U H6 . 31171 1 168 . 1 . 1 27 27 U C5 C 13 104.744 0 . 1 . . . . A 27 U C5 . 31171 1 169 . 1 . 1 27 27 U C6 C 13 140.35 0 . 1 . . . . A 27 U C6 . 31171 1 170 . 1 . 1 27 27 U N3 N 15 165.267 0 . 1 . . . . A 27 U N3 . 31171 1 171 . 1 . 1 28 28 G H1 H 1 12.034 0.06 . 1 . . . . A 28 G H1 . 31171 1 172 . 1 . 1 28 28 G H1' H 1 5.743 0.09 . 1 . . . . A 28 G H1' . 31171 1 173 . 1 . 1 28 28 G H2' H 1 4.756 0.1 . 1 . . . . A 28 G H2' . 31171 1 174 . 1 . 1 28 28 G H8 H 1 7.759 0.1 . 1 . . . . A 28 G H8 . 31171 1 175 . 1 . 1 28 28 G H21 H 1 7.746 0 . 1 . . . . A 28 G H21 . 31171 1 176 . 1 . 1 28 28 G H22 H 1 6.11 0.01 . 1 . . . . A 28 G H22 . 31171 1 177 . 1 . 1 28 28 G N1 N 15 149.375 0 . 1 . . . . A 28 G N1 . 31171 1 178 . 1 . 1 28 28 G N2 N 15 72.773 0 . 1 . . . . A 28 G N2 . 31171 1 179 . 1 . 1 29 29 C H1' H 1 5.511 0.11 . 1 . . . . A 29 C H1' . 31171 1 180 . 1 . 1 29 29 C H2' H 1 4.109 0.1 . 1 . . . . A 29 C H2' . 31171 1 181 . 1 . 1 29 29 C H5 H 1 5.488 0.09 . 1 . . . . A 29 C H5 . 31171 1 182 . 1 . 1 29 29 C H6 H 1 7.866 0.09 . 1 . . . . A 29 C H6 . 31171 1 183 . 1 . 1 29 29 C C5 C 13 98.384 0 . 1 . . . . A 29 C C5 . 31171 1 184 . 1 . 1 30 30 U H1' H 1 5.634 0.11 . 1 . . . . A 30 U H1' . 31171 1 185 . 1 . 1 30 30 U H2' H 1 4.372 0.09 . 1 . . . . A 30 U H2' . 31171 1 186 . 1 . 1 30 30 U H3 H 1 14.046 0.05 . 1 . . . . A 30 U H3 . 31171 1 187 . 1 . 1 30 30 U H5 H 1 5.433 0.1 . 1 . . . . A 30 U H5 . 31171 1 188 . 1 . 1 30 30 U H6 H 1 7.827 0.09 . 1 . . . . A 30 U H6 . 31171 1 189 . 1 . 1 30 30 U C1' C 13 93.85 0 . 1 . . . . A 30 U C1' . 31171 1 190 . 1 . 1 30 30 U C5 C 13 104.996 0 . 1 . . . . A 30 U C5 . 31171 1 191 . 1 . 1 30 30 U N3 N 15 164.763 0 . 1 . . . . A 30 U N3 . 31171 1 192 . 1 . 1 31 31 C H1' H 1 5.513 0.09 . 1 . . . . A 31 C H1' . 31171 1 193 . 1 . 1 31 31 C H2' H 1 4.244 0.1 . 1 . . . . A 31 C H2' . 31171 1 194 . 1 . 1 31 31 C H5 H 1 5.51 0.12 . 1 . . . . A 31 C H5 . 31171 1 195 . 1 . 1 31 31 C H6 H 1 7.768 0.09 . 1 . . . . A 31 C H6 . 31171 1 196 . 1 . 1 31 31 C H41 H 1 8.148 0.07 . 1 . . . . A 31 C H41 . 31171 1 197 . 1 . 1 31 31 C H42 H 1 6.747 0.07 . 1 . . . . A 31 C H42 . 31171 1 198 . 1 . 1 31 31 C C1' C 13 94.615 0 . 1 . . . . A 31 C C1' . 31171 1 199 . 1 . 1 31 31 C C5 C 13 98.534 0 . 1 . . . . A 31 C C5 . 31171 1 200 . 1 . 1 31 31 C N4 N 15 97.721 0.02 . 1 . . . . A 31 C N4 . 31171 1 201 . 1 . 1 32 32 U H1' H 1 5.646 0.1 . 1 . . . . A 32 U H1' . 31171 1 202 . 1 . 1 32 32 U H2' H 1 4.251 0.09 . 1 . . . . A 32 U H2' . 31171 1 203 . 1 . 1 32 32 U H3 H 1 14.106 0 . 1 . . . . A 32 U H3 . 31171 1 204 . 1 . 1 32 32 U H5 H 1 5.418 0.1 . 1 . . . . A 32 U H5 . 31171 1 205 . 1 . 1 32 32 U H6 H 1 7.734 0.08 . 1 . . . . A 32 U H6 . 31171 1 206 . 1 . 1 32 32 U C5 C 13 104.878 0 . 1 . . . . A 32 U C5 . 31171 1 207 . 1 . 1 32 32 U N3 N 15 164.871 0 . 1 . . . . A 32 U N3 . 31171 1 208 . 1 . 1 33 33 G H1 H 1 12.575 0.07 . 1 . . . . A 33 G H1 . 31171 1 209 . 1 . 1 33 33 G H1' H 1 5.554 0.1 . 1 . . . . A 33 G H1' . 31171 1 210 . 1 . 1 33 33 G H2' H 1 4.509 0.09 . 1 . . . . A 33 G H2' . 31171 1 211 . 1 . 1 33 33 G H3' H 1 4.469 0 . 1 . . . . A 33 G H3' . 31171 1 212 . 1 . 1 33 33 G H4' H 1 4.208 0.01 . 1 . . . . A 33 G H4' . 31171 1 213 . 1 . 1 33 33 G H8 H 1 7.853 0.09 . 1 . . . . A 33 G H8 . 31171 1 214 . 1 . 1 33 33 G C1' C 13 93.24 0 . 1 . . . . A 33 G C1' . 31171 1 215 . 1 . 1 33 33 G C4' C 13 85.242 0 . 1 . . . . A 33 G C4' . 31171 1 216 . 1 . 1 33 33 G N1 N 15 149.95 0 . 1 . . . . A 33 G N1 . 31171 1 217 . 1 . 1 34 34 C H1' H 1 5.381 0.11 . 1 . . . . A 34 C H1' . 31171 1 218 . 1 . 1 34 34 C H2' H 1 4.446 0.1 . 1 . . . . A 34 C H2' . 31171 1 219 . 1 . 1 34 34 C H3' H 1 4.486 0 . 1 . . . . A 34 C H3' . 31171 1 220 . 1 . 1 34 34 C H5 H 1 5.213 0.12 . 1 . . . . A 34 C H5 . 31171 1 221 . 1 . 1 34 34 C H6 H 1 7.655 0.1 . 1 . . . . A 34 C H6 . 31171 1 222 . 1 . 1 34 34 C H41 H 1 8.183 0.01 . 1 . . . . A 34 C H41 . 31171 1 223 . 1 . 1 34 34 C H42 H 1 6.559 0.01 . 1 . . . . A 34 C H42 . 31171 1 224 . 1 . 1 34 34 C C1' C 13 94.61 0 . 1 . . . . A 34 C C1' . 31171 1 225 . 1 . 1 34 34 C C5 C 13 98.083 0 . 1 . . . . A 34 C C5 . 31171 1 226 . 1 . 1 34 34 C N4 N 15 97.688 0.02 . 1 . . . . A 34 C N4 . 31171 1 227 . 1 . 1 35 35 A H1' H 1 5.87 0.1 . 1 . . . . A 35 A H1' . 31171 1 228 . 1 . 1 35 35 A H2 H 1 7.218 0.11 . 1 . . . . A 35 A H2 . 31171 1 229 . 1 . 1 35 35 A H2' H 1 4.463 0.1 . 1 . . . . A 35 A H2' . 31171 1 230 . 1 . 1 35 35 A H3' H 1 4.519 0.01 . 1 . . . . A 35 A H3' . 31171 1 231 . 1 . 1 35 35 A H4' H 1 4.669 0 . 1 . . . . A 35 A H4' . 31171 1 232 . 1 . 1 35 35 A H5' H 1 4.611 0 . 1 . . . . A 35 A H5' . 31171 1 233 . 1 . 1 35 35 A H5'' H 1 4.194 0 . 1 . . . . A 35 A H5'' . 31171 1 234 . 1 . 1 35 35 A H8 H 1 7.985 0.08 . 1 . . . . A 35 A H8 . 31171 1 235 . 1 . 1 35 35 A H61 H 1 7.578 0.01 . 1 . . . . A 35 A H61 . 31171 1 236 . 1 . 1 35 35 A H62 H 1 6.091 0 . 1 . . . . A 35 A H62 . 31171 1 237 . 1 . 1 35 35 A C1' C 13 91.552 0 . 1 . . . . A 35 A C1' . 31171 1 238 . 1 . 1 35 35 A C2 C 13 150.511 0 . 1 . . . . A 35 A C2 . 31171 1 239 . 1 . 1 35 35 A C3' C 13 74.817 0 . 1 . . . . A 35 A C3' . 31171 1 240 . 1 . 1 35 35 A C4' C 13 84.323 0 . 1 . . . . A 35 A C4' . 31171 1 241 . 1 . 1 35 35 A C8 C 13 136.762 0 . 1 . . . . A 35 A C8 . 31171 1 242 . 1 . 1 36 36 C H1' H 1 5.317 0.11 . 1 . . . . A 36 C H1' . 31171 1 243 . 1 . 1 36 36 C H2' H 1 4.086 0.12 . 1 . . . . A 36 C H2' . 31171 1 244 . 1 . 1 36 36 C H3' H 1 4.59 0 . 1 . . . . A 36 C H3' . 31171 1 245 . 1 . 1 36 36 C H4' H 1 4.513 0.14 . 1 . . . . A 36 C H4' . 31171 1 246 . 1 . 1 36 36 C H5 H 1 5.13 0.1 . 1 . . . . A 36 C H5 . 31171 1 247 . 1 . 1 36 36 C H5' H 1 4.157 0 . 1 . . . . A 36 C H5' . 31171 1 248 . 1 . 1 36 36 C H5'' H 1 4.125 0 . 1 . . . . A 36 C H5'' . 31171 1 249 . 1 . 1 36 36 C H6 H 1 7.43 0.09 . 1 . . . . A 36 C H6 . 31171 1 250 . 1 . 1 36 36 C H41 H 1 7.99 0.02 . 1 . . . . A 36 C H41 . 31171 1 251 . 1 . 1 36 36 C H42 H 1 6.779 0.01 . 1 . . . . A 36 C H42 . 31171 1 252 . 1 . 1 36 36 C C1' C 13 94.316 0 . 1 . . . . A 36 C C1' . 31171 1 253 . 1 . 1 36 36 C C2' C 13 76.539 0 . 1 . . . . A 36 C C2' . 31171 1 254 . 1 . 1 36 36 C C3' C 13 73.119 0 . 1 . . . . A 36 C C3' . 31171 1 255 . 1 . 1 36 36 C C4' C 13 86.109 0 . 1 . . . . A 36 C C4' . 31171 1 256 . 1 . 1 36 36 C C5 C 13 98.212 0 . 1 . . . . A 36 C C5 . 31171 1 257 . 1 . 1 36 36 C C5' C 13 65.3 0.01 . 1 . . . . A 36 C C5' . 31171 1 258 . 1 . 1 36 36 C C6 C 13 138.658 0 . 1 . . . . A 36 C C6 . 31171 1 259 . 1 . 1 36 36 C N4 N 15 97.865 0.03 . 1 . . . . A 36 C N4 . 31171 1 260 . 1 . 1 37 37 A H1' H 1 5.971 0 . 1 . . . . A 37 A H1' . 31171 1 261 . 1 . 1 37 37 A H2 H 1 7.423 0 . 1 . . . . A 37 A H2 . 31171 1 262 . 1 . 1 37 37 A H2' H 1 4.675 0 . 1 . . . . A 37 A H2' . 31171 1 263 . 1 . 1 37 37 A H3' H 1 4.698 0.01 . 1 . . . . A 37 A H3' . 31171 1 264 . 1 . 1 37 37 A H5' H 1 4.458 0.01 . 1 . . . . A 37 A H5' . 31171 1 265 . 1 . 1 37 37 A H5'' H 1 4.255 0 . 1 . . . . A 37 A H5'' . 31171 1 266 . 1 . 1 37 37 A H8 H 1 8.093 0.09 . 1 . . . . A 37 A H8 . 31171 1 267 . 1 . 1 37 37 A C1' C 13 93.615 0 . 1 . . . . A 37 A C1' . 31171 1 268 . 1 . 1 37 37 A C3' C 13 73.515 0 . 1 . . . . A 37 A C3' . 31171 1 269 . 1 . 1 37 37 A C5' C 13 69.847 0.01 . 1 . . . . A 37 A C5' . 31171 1 270 . 1 . 1 37 37 A C8 C 13 136.764 0 . 1 . . . . A 37 A C8 . 31171 1 271 . 1 . 1 38 38 A H1' H 1 5.816 0.09 . 1 . . . . A 38 A H1' . 31171 1 272 . 1 . 1 38 38 A H2 H 1 7.607 0.1 . 1 . . . . A 38 A H2 . 31171 1 273 . 1 . 1 38 38 A H2' H 1 4.445 0.09 . 1 . . . . A 38 A H2' . 31171 1 274 . 1 . 1 38 38 A H4' H 1 4.578 0.01 . 1 . . . . A 38 A H4' . 31171 1 275 . 1 . 1 38 38 A H8 H 1 7.754 0 . 1 . . . . A 38 A H8 . 31171 1 276 . 1 . 1 38 38 A C1' C 13 93.826 0 . 1 . . . . A 38 A C1' . 31171 1 277 . 1 . 1 38 38 A C2 C 13 151.282 0 . 1 . . . . A 38 A C2 . 31171 1 278 . 1 . 1 38 38 A C4' C 13 84.326 0 . 1 . . . . A 38 A C4' . 31171 1 279 . 1 . 1 38 38 A C8 C 13 138.711 0 . 1 . . . . A 38 A C8 . 31171 1 280 . 1 . 1 39 39 C H1' H 1 5.404 0.1 . 1 . . . . A 39 C H1' . 31171 1 281 . 1 . 1 39 39 C H2' H 1 4.179 0.1 . 1 . . . . A 39 C H2' . 31171 1 282 . 1 . 1 39 39 C H3' H 1 4.447 0 . 1 . . . . A 39 C H3' . 31171 1 283 . 1 . 1 39 39 C H5 H 1 5.059 0.12 . 1 . . . . A 39 C H5 . 31171 1 284 . 1 . 1 39 39 C H5' H 1 4.587 0 . 1 . . . . A 39 C H5' . 31171 1 285 . 1 . 1 39 39 C H5'' H 1 4.358 0.01 . 1 . . . . A 39 C H5'' . 31171 1 286 . 1 . 1 39 39 C H6 H 1 7.527 0.09 . 1 . . . . A 39 C H6 . 31171 1 287 . 1 . 1 39 39 C H41 H 1 8.181 0.01 . 1 . . . . A 39 C H41 . 31171 1 288 . 1 . 1 39 39 C H42 H 1 6.686 0.01 . 1 . . . . A 39 C H42 . 31171 1 289 . 1 . 1 39 39 C C1' C 13 94.442 0 . 1 . . . . A 39 C C1' . 31171 1 290 . 1 . 1 39 39 C C3' C 13 72.993 0 . 1 . . . . A 39 C C3' . 31171 1 291 . 1 . 1 39 39 C C5 C 13 97.752 0 . 1 . . . . A 39 C C5 . 31171 1 292 . 1 . 1 39 39 C C5' C 13 70.516 0.01 . 1 . . . . A 39 C C5' . 31171 1 293 . 1 . 1 39 39 C C6 C 13 138.406 0 . 1 . . . . A 39 C C6 . 31171 1 294 . 1 . 1 39 39 C N4 N 15 99.146 0 . 1 . . . . A 39 C N4 . 31171 1 295 . 1 . 1 40 40 C H1' H 1 5.454 0.11 . 1 . . . . A 40 C H1' . 31171 1 296 . 1 . 1 40 40 C H2' H 1 4.449 0.09 . 1 . . . . A 40 C H2' . 31171 1 297 . 1 . 1 40 40 C H3' H 1 4.363 0 . 1 . . . . A 40 C H3' . 31171 1 298 . 1 . 1 40 40 C H4' H 1 4.451 0 . 1 . . . . A 40 C H4' . 31171 1 299 . 1 . 1 40 40 C H5 H 1 5.328 0.11 . 1 . . . . A 40 C H5 . 31171 1 300 . 1 . 1 40 40 C H6 H 1 7.601 0.1 . 1 . . . . A 40 C H6 . 31171 1 301 . 1 . 1 40 40 C H41 H 1 8.32 0.08 . 1 . . . . A 40 C H41 . 31171 1 302 . 1 . 1 40 40 C H42 H 1 6.628 0.08 . 1 . . . . A 40 C H42 . 31171 1 303 . 1 . 1 40 40 C C3' C 13 72.503 0 . 1 . . . . A 40 C C3' . 31171 1 304 . 1 . 1 40 40 C C4' C 13 83.21 0 . 1 . . . . A 40 C C4' . 31171 1 305 . 1 . 1 40 40 C C5 C 13 98.384 0 . 1 . . . . A 40 C C5 . 31171 1 306 . 1 . 1 40 40 C C6 C 13 138.485 0 . 1 . . . . A 40 C C6 . 31171 1 307 . 1 . 1 40 40 C N4 N 15 98.875 0 . 1 . . . . A 40 C N4 . 31171 1 308 . 1 . 1 41 41 U H1' H 1 5.555 0.12 . 1 . . . . A 41 U H1' . 31171 1 309 . 1 . 1 41 41 U H2' H 1 3.732 0.11 . 1 . . . . A 41 U H2' . 31171 1 310 . 1 . 1 41 41 U H3 H 1 11.597 0.1 . 1 . . . . A 41 U H3 . 31171 1 311 . 1 . 1 41 41 U H3' H 1 4.431 0 . 1 . . . . A 41 U H3' . 31171 1 312 . 1 . 1 41 41 U H5 H 1 5.749 0.1 . 1 . . . . A 41 U H5 . 31171 1 313 . 1 . 1 41 41 U H6 H 1 7.732 0.11 . 1 . . . . A 41 U H6 . 31171 1 314 . 1 . 1 41 41 U C1' C 13 93.246 0 . 1 . . . . A 41 U C1' . 31171 1 315 . 1 . 1 41 41 U C2' C 13 76.726 0 . 1 . . . . A 41 U C2' . 31171 1 316 . 1 . 1 41 41 U C5 C 13 105.832 0 . 1 . . . . A 41 U C5 . 31171 1 317 . 1 . 1 41 41 U C6 C 13 140.384 0 . 1 . . . . A 41 U C6 . 31171 1 318 . 1 . 1 41 41 U N3 N 15 162.031 0 . 1 . . . . A 41 U N3 . 31171 1 319 . 1 . 1 42 42 U H1' H 1 6.085 0.1 . 1 . . . . A 42 U H1' . 31171 1 320 . 1 . 1 42 42 U H2' H 1 4.648 0.1 . 1 . . . . A 42 U H2' . 31171 1 321 . 1 . 1 42 42 U H3' H 1 4.089 0 . 1 . . . . A 42 U H3' . 31171 1 322 . 1 . 1 42 42 U H4' H 1 4.545 0 . 1 . . . . A 42 U H4' . 31171 1 323 . 1 . 1 42 42 U H5 H 1 5.898 0.03 . 1 . . . . A 42 U H5 . 31171 1 324 . 1 . 1 42 42 U H5' H 1 4.293 0 . 1 . . . . A 42 U H5' . 31171 1 325 . 1 . 1 42 42 U H5'' H 1 4.134 0.01 . 1 . . . . A 42 U H5'' . 31171 1 326 . 1 . 1 42 42 U H6 H 1 8.058 0.08 . 1 . . . . A 42 U H6 . 31171 1 327 . 1 . 1 42 42 U C1' C 13 90.065 0 . 1 . . . . A 42 U C1' . 31171 1 328 . 1 . 1 42 42 U C3' C 13 78.625 0 . 1 . . . . A 42 U C3' . 31171 1 329 . 1 . 1 42 42 U C5 C 13 106.217 0 . 1 . . . . A 42 U C5 . 31171 1 330 . 1 . 1 42 42 U C6 C 13 142.189 0 . 1 . . . . A 42 U C6 . 31171 1 331 . 1 . 1 43 43 C H1' H 1 5.922 0.11 . 1 . . . . A 43 C H1' . 31171 1 332 . 1 . 1 43 43 C H2' H 1 4.079 0.1 . 1 . . . . A 43 C H2' . 31171 1 333 . 1 . 1 43 43 C H3' H 1 4.545 0 . 1 . . . . A 43 C H3' . 31171 1 334 . 1 . 1 43 43 C H4' H 1 3.845 0 . 1 . . . . A 43 C H4' . 31171 1 335 . 1 . 1 43 43 C H5 H 1 6.11 0.11 . 1 . . . . A 43 C H5 . 31171 1 336 . 1 . 1 43 43 C H5' H 1 3.671 0 . 1 . . . . A 43 C H5' . 31171 1 337 . 1 . 1 43 43 C H5'' H 1 2.794 0 . 1 . . . . A 43 C H5'' . 31171 1 338 . 1 . 1 43 43 C H6 H 1 7.67 0.1 . 1 . . . . A 43 C H6 . 31171 1 339 . 1 . 1 43 43 C H41 H 1 6.906 0.02 . 1 . . . . A 43 C H41 . 31171 1 340 . 1 . 1 43 43 C H42 H 1 6.136 0.01 . 1 . . . . A 43 C H42 . 31171 1 341 . 1 . 1 43 43 C C1' C 13 89.877 0 . 1 . . . . A 43 C C1' . 31171 1 342 . 1 . 1 43 43 C C2' C 13 78.383 0 . 1 . . . . A 43 C C2' . 31171 1 343 . 1 . 1 43 43 C C4' C 13 85.243 0 . 1 . . . . A 43 C C4' . 31171 1 344 . 1 . 1 43 43 C C5 C 13 99.42 0 . 1 . . . . A 43 C C5 . 31171 1 345 . 1 . 1 43 43 C C5' C 13 68.195 0 . 1 . . . . A 43 C C5' . 31171 1 346 . 1 . 1 43 43 C C6 C 13 140.264 0 . 1 . . . . A 43 C C6 . 31171 1 347 . 1 . 1 43 43 C N4 N 15 93.477 0.01 . 1 . . . . A 43 C N4 . 31171 1 348 . 1 . 1 44 44 G H1 H 1 9.685 0.08 . 1 . . . . A 44 G H1 . 31171 1 349 . 1 . 1 44 44 G H1' H 1 5.951 0.09 . 1 . . . . A 44 G H1' . 31171 1 350 . 1 . 1 44 44 G H2' H 1 4.855 0.09 . 1 . . . . A 44 G H2' . 31171 1 351 . 1 . 1 44 44 G H3' H 1 5.666 0.01 . 1 . . . . A 44 G H3' . 31171 1 352 . 1 . 1 44 44 G H4' H 1 4.409 0 . 1 . . . . A 44 G H4' . 31171 1 353 . 1 . 1 44 44 G H8 H 1 7.837 0.1 . 1 . . . . A 44 G H8 . 31171 1 354 . 1 . 1 44 44 G H21 H 1 6.407 0 . 1 . . . . A 44 G H21 . 31171 1 355 . 1 . 1 44 44 G H22 H 1 7.461 0.61 . 1 . . . . A 44 G H22 . 31171 1 356 . 1 . 1 44 44 G C1' C 13 95.315 0 . 1 . . . . A 44 G C1' . 31171 1 357 . 1 . 1 44 44 G C2' C 13 78.096 0 . 1 . . . . A 44 G C2' . 31171 1 358 . 1 . 1 44 44 G C3' C 13 76.759 0 . 1 . . . . A 44 G C3' . 31171 1 359 . 1 . 1 44 44 G C8 C 13 135.2 0 . 1 . . . . A 44 G C8 . 31171 1 360 . 1 . 1 44 44 G N1 N 15 145.476 0 . 1 . . . . A 44 G N1 . 31171 1 361 . 1 . 1 45 45 G H1 H 1 12.702 0.08 . 1 . . . . A 45 G H1 . 31171 1 362 . 1 . 1 45 45 G H1' H 1 4.561 0.07 . 1 . . . . A 45 G H1' . 31171 1 363 . 1 . 1 45 45 G H2' H 1 4.497 0.16 . 1 . . . . A 45 G H2' . 31171 1 364 . 1 . 1 45 45 G H3' H 1 4.379 0.03 . 1 . . . . A 45 G H3' . 31171 1 365 . 1 . 1 45 45 G H4' H 1 4.485 0.03 . 1 . . . . A 45 G H4' . 31171 1 366 . 1 . 1 45 45 G H5' H 1 4.487 0 . 1 . . . . A 45 G H5' . 31171 1 367 . 1 . 1 45 45 G H5'' H 1 4.253 0.01 . 1 . . . . A 45 G H5'' . 31171 1 368 . 1 . 1 45 45 G H8 H 1 8.285 0.09 . 1 . . . . A 45 G H8 . 31171 1 369 . 1 . 1 45 45 G H21 H 1 8.397 0.02 . 1 . . . . A 45 G H21 . 31171 1 370 . 1 . 1 45 45 G H22 H 1 6.177 0.01 . 1 . . . . A 45 G H22 . 31171 1 371 . 1 . 1 45 45 G C1' C 13 93.745 0 . 1 . . . . A 45 G C1' . 31171 1 372 . 1 . 1 45 45 G C3' C 13 73.528 0 . 1 . . . . A 45 G C3' . 31171 1 373 . 1 . 1 45 45 G C4' C 13 82.621 0 . 1 . . . . A 45 G C4' . 31171 1 374 . 1 . 1 45 45 G C5' C 13 67.022 0.02 . 1 . . . . A 45 G C5' . 31171 1 375 . 1 . 1 45 45 G C8 C 13 136.274 0 . 1 . . . . A 45 G C8 . 31171 1 376 . 1 . 1 45 45 G N1 N 15 149.591 0 . 1 . . . . A 45 G N1 . 31171 1 377 . 1 . 1 45 45 G N2 N 15 74.823 0.01 . 1 . . . . A 45 G N2 . 31171 1 378 . 1 . 1 46 46 G H1 H 1 12.912 0.05 . 1 . . . . A 46 G H1 . 31171 1 379 . 1 . 1 46 46 G H1' H 1 5.782 0.1 . 1 . . . . A 46 G H1' . 31171 1 380 . 1 . 1 46 46 G H2' H 1 4.496 0.12 . 1 . . . . A 46 G H2' . 31171 1 381 . 1 . 1 46 46 G H3' H 1 4.171 0.1 . 1 . . . . A 46 G H3' . 31171 1 382 . 1 . 1 46 46 G H4' H 1 4.454 0.03 . 1 . . . . A 46 G H4' . 31171 1 383 . 1 . 1 46 46 G H5' H 1 4.505 0.01 . 1 . . . . A 46 G H5' . 31171 1 384 . 1 . 1 46 46 G H5'' H 1 4.138 0.01 . 1 . . . . A 46 G H5'' . 31171 1 385 . 1 . 1 46 46 G H8 H 1 7.191 0.08 . 1 . . . . A 46 G H8 . 31171 1 386 . 1 . 1 46 46 G H21 H 1 5.846 0 . 1 . . . . A 46 G H21 . 31171 1 387 . 1 . 1 46 46 G C3' C 13 78.157 0 . 1 . . . . A 46 G C3' . 31171 1 388 . 1 . 1 46 46 G C5' C 13 65.776 0.02 . 1 . . . . A 46 G C5' . 31171 1 389 . 1 . 1 46 46 G C8 C 13 133.727 0 . 1 . . . . A 46 G C8 . 31171 1 390 . 1 . 1 46 46 G N1 N 15 150.598 0 . 1 . . . . A 46 G N1 . 31171 1 391 . 1 . 1 47 47 U H1' H 1 5.53 0.09 . 1 . . . . A 47 U H1' . 31171 1 392 . 1 . 1 47 47 U H2' H 1 4.492 0.07 . 1 . . . . A 47 U H2' . 31171 1 393 . 1 . 1 47 47 U H3 H 1 13.524 0.11 . 1 . . . . A 47 U H3 . 31171 1 394 . 1 . 1 47 47 U H4' H 1 4.486 0 . 1 . . . . A 47 U H4' . 31171 1 395 . 1 . 1 47 47 U H5 H 1 5.119 0.02 . 1 . . . . A 47 U H5 . 31171 1 396 . 1 . 1 47 47 U H6 H 1 7.604 0.08 . 1 . . . . A 47 U H6 . 31171 1 397 . 1 . 1 47 47 U C1' C 13 94.846 0 . 1 . . . . A 47 U C1' . 31171 1 398 . 1 . 1 47 47 U C5 C 13 104.192 0 . 1 . . . . A 47 U C5 . 31171 1 399 . 1 . 1 47 47 U C6 C 13 138.594 0 . 1 . . . . A 47 U C6 . 31171 1 400 . 1 . 1 47 47 U N3 N 15 164.619 0 . 1 . . . . A 47 U N3 . 31171 1 401 . 1 . 1 48 48 G H1 H 1 13.804 0 . 1 . . . . A 48 G H1 . 31171 1 402 . 1 . 1 48 48 G H1' H 1 5.916 0.1 . 1 . . . . A 48 G H1' . 31171 1 403 . 1 . 1 48 48 G H2' H 1 4.755 0.1 . 1 . . . . A 48 G H2' . 31171 1 404 . 1 . 1 48 48 G H3' H 1 4.481 0 . 1 . . . . A 48 G H3' . 31171 1 405 . 1 . 1 48 48 G H4' H 1 4.567 0 . 1 . . . . A 48 G H4' . 31171 1 406 . 1 . 1 48 48 G H8 H 1 7.749 0.1 . 1 . . . . A 48 G H8 . 31171 1 407 . 1 . 1 48 48 G C1' C 13 92.05 0 . 1 . . . . A 48 G C1' . 31171 1 408 . 1 . 1 48 48 G C3' C 13 73.458 0 . 1 . . . . A 48 G C3' . 31171 1 409 . 1 . 1 49 49 G H1 H 1 12.421 0.06 . 1 . . . . A 49 G H1 . 31171 1 410 . 1 . 1 49 49 G H1' H 1 5.749 0.09 . 1 . . . . A 49 G H1' . 31171 1 411 . 1 . 1 49 49 G H2' H 1 4.494 0.1 . 1 . . . . A 49 G H2' . 31171 1 412 . 1 . 1 49 49 G H3' H 1 4.482 0 . 1 . . . . A 49 G H3' . 31171 1 413 . 1 . 1 49 49 G H8 H 1 7.52 0.11 . 1 . . . . A 49 G H8 . 31171 1 414 . 1 . 1 49 49 G H21 H 1 7.733 0 . 1 . . . . A 49 G H21 . 31171 1 415 . 1 . 1 49 49 G H22 H 1 5.914 0 . 1 . . . . A 49 G H22 . 31171 1 416 . 1 . 1 49 49 G C1' C 13 93.217 0 . 1 . . . . A 49 G C1' . 31171 1 417 . 1 . 1 49 49 G C3' C 13 73.082 0 . 1 . . . . A 49 G C3' . 31171 1 418 . 1 . 1 49 49 G C8 C 13 134.65 0 . 1 . . . . A 49 G C8 . 31171 1 419 . 1 . 1 49 49 G N1 N 15 149.843 0 . 1 . . . . A 49 G N1 . 31171 1 420 . 1 . 1 50 50 U H1' H 1 5.427 0.11 . 1 . . . . A 50 U H1' . 31171 1 421 . 1 . 1 50 50 U H2' H 1 4.55 0.11 . 1 . . . . A 50 U H2' . 31171 1 422 . 1 . 1 50 50 U H3 H 1 13.48 0.06 . 1 . . . . A 50 U H3 . 31171 1 423 . 1 . 1 50 50 U H3' H 1 4.576 0.01 . 1 . . . . A 50 U H3' . 31171 1 424 . 1 . 1 50 50 U H4' H 1 4.476 0 . 1 . . . . A 50 U H4' . 31171 1 425 . 1 . 1 50 50 U H5 H 1 5.059 0.03 . 1 . . . . A 50 U H5 . 31171 1 426 . 1 . 1 50 50 U H5' H 1 4.561 0.01 . 1 . . . . A 50 U H5' . 31171 1 427 . 1 . 1 50 50 U H5'' H 1 4.151 0.01 . 1 . . . . A 50 U H5'' . 31171 1 428 . 1 . 1 50 50 U H6 H 1 7.721 0.09 . 1 . . . . A 50 U H6 . 31171 1 429 . 1 . 1 50 50 U C1' C 13 94.751 0 . 1 . . . . A 50 U C1' . 31171 1 430 . 1 . 1 50 50 U C3' C 13 73.904 0 . 1 . . . . A 50 U C3' . 31171 1 431 . 1 . 1 50 50 U C4' C 13 83.987 0 . 1 . . . . A 50 U C4' . 31171 1 432 . 1 . 1 50 50 U C5 C 13 103.73 0 . 1 . . . . A 50 U C5 . 31171 1 433 . 1 . 1 50 50 U C5' C 13 64.77 0.01 . 1 . . . . A 50 U C5' . 31171 1 434 . 1 . 1 50 50 U C6 C 13 140.157 0 . 1 . . . . A 50 U C6 . 31171 1 435 . 1 . 1 50 50 U N3 N 15 164.583 0 . 1 . . . . A 50 U N3 . 31171 1 436 . 1 . 1 51 51 G H1 H 1 12.262 0.06 . 1 . . . . A 51 G H1 . 31171 1 437 . 1 . 1 51 51 G H1' H 1 5.681 0.1 . 1 . . . . A 51 G H1' . 31171 1 438 . 1 . 1 51 51 G H2' H 1 4.416 0.1 . 1 . . . . A 51 G H2' . 31171 1 439 . 1 . 1 51 51 G H8 H 1 7.599 0.09 . 1 . . . . A 51 G H8 . 31171 1 440 . 1 . 1 51 51 G C1' C 13 93.253 0 . 1 . . . . A 51 G C1' . 31171 1 441 . 1 . 1 51 51 G C8 C 13 133.577 0 . 1 . . . . A 51 G C8 . 31171 1 442 . 1 . 1 51 51 G N1 N 15 149.807 0 . 1 . . . . A 51 G N1 . 31171 1 443 . 1 . 1 52 52 C H1' H 1 5.43 0.12 . 1 . . . . A 52 C H1' . 31171 1 444 . 1 . 1 52 52 C H2' H 1 4.266 0.1 . 1 . . . . A 52 C H2' . 31171 1 445 . 1 . 1 52 52 C H5 H 1 5.096 0.11 . 1 . . . . A 52 C H5 . 31171 1 446 . 1 . 1 52 52 C H6 H 1 7.412 0.1 . 1 . . . . A 52 C H6 . 31171 1 447 . 1 . 1 52 52 C H41 H 1 8.041 0 . 1 . . . . A 52 C H41 . 31171 1 448 . 1 . 1 52 52 C H42 H 1 6.561 0.01 . 1 . . . . A 52 C H42 . 31171 1 449 . 1 . 1 52 52 C C1' C 13 94.096 0 . 1 . . . . A 52 C C1' . 31171 1 450 . 1 . 1 52 52 C C5 C 13 98.083 0 . 1 . . . . A 52 C C5 . 31171 1 451 . 1 . 1 52 52 C N4 N 15 98.23 0.02 . 1 . . . . A 52 C N4 . 31171 1 452 . 1 . 1 53 53 G H1' H 1 5.612 0.09 . 1 . . . . A 53 G H1' . 31171 1 453 . 1 . 1 53 53 G H2' H 1 4.201 0.1 . 1 . . . . A 53 G H2' . 31171 1 454 . 1 . 1 53 53 G H3' H 1 4.739 0 . 1 . . . . A 53 G H3' . 31171 1 455 . 1 . 1 53 53 G H4' H 1 4.659 0.01 . 1 . . . . A 53 G H4' . 31171 1 456 . 1 . 1 53 53 G H5' H 1 4.414 0 . 1 . . . . A 53 G H5' . 31171 1 457 . 1 . 1 53 53 G H5'' H 1 4.146 0.01 . 1 . . . . A 53 G H5'' . 31171 1 458 . 1 . 1 53 53 G H8 H 1 7.628 0.09 . 1 . . . . A 53 G H8 . 31171 1 459 . 1 . 1 53 53 G C4' C 13 85.066 0 . 1 . . . . A 53 G C4' . 31171 1 460 . 1 . 1 53 53 G C5' C 13 67.179 0.01 . 1 . . . . A 53 G C5' . 31171 1 461 . 1 . 1 53 53 G C8 C 13 135.344 0 . 1 . . . . A 53 G C8 . 31171 1 462 . 1 . 1 54 54 A H1' H 1 5.888 0.08 . 1 . . . . A 54 A H1' . 31171 1 463 . 1 . 1 54 54 A H2 H 1 7.364 0.29 . 1 . . . . A 54 A H2 . 31171 1 464 . 1 . 1 54 54 A H2' H 1 4.709 0.1 . 1 . . . . A 54 A H2' . 31171 1 465 . 1 . 1 54 54 A H3' H 1 4.421 0.01 . 1 . . . . A 54 A H3' . 31171 1 466 . 1 . 1 54 54 A H4' H 1 4.656 0.01 . 1 . . . . A 54 A H4' . 31171 1 467 . 1 . 1 54 54 A H5' H 1 4.579 0.01 . 1 . . . . A 54 A H5' . 31171 1 468 . 1 . 1 54 54 A H5'' H 1 4.203 0.01 . 1 . . . . A 54 A H5'' . 31171 1 469 . 1 . 1 54 54 A H8 H 1 8.014 0.09 . 1 . . . . A 54 A H8 . 31171 1 470 . 1 . 1 54 54 A C1' C 13 93.981 0 . 1 . . . . A 54 A C1' . 31171 1 471 . 1 . 1 54 54 A C2 C 13 150.905 0 . 1 . . . . A 54 A C2 . 31171 1 472 . 1 . 1 54 54 A C3' C 13 73.451 0 . 1 . . . . A 54 A C3' . 31171 1 473 . 1 . 1 54 54 A C4' C 13 83.887 0 . 1 . . . . A 54 A C4' . 31171 1 474 . 1 . 1 54 54 A C5' C 13 65.782 0.01 . 1 . . . . A 54 A C5' . 31171 1 475 . 1 . 1 54 54 A C8 C 13 138.284 0 . 1 . . . . A 54 A C8 . 31171 1 476 . 1 . 1 55 55 G H1 H 1 12.148 0.08 . 1 . . . . A 55 G H1 . 31171 1 477 . 1 . 1 55 55 G H1' H 1 5.715 0.1 . 1 . . . . A 55 G H1' . 31171 1 478 . 1 . 1 55 55 G H2' H 1 4.654 0.1 . 1 . . . . A 55 G H2' . 31171 1 479 . 1 . 1 55 55 G H3' H 1 4.278 0 . 1 . . . . A 55 G H3' . 31171 1 480 . 1 . 1 55 55 G H4' H 1 4.591 0 . 1 . . . . A 55 G H4' . 31171 1 481 . 1 . 1 55 55 G H8 H 1 7.369 0.1 . 1 . . . . A 55 G H8 . 31171 1 482 . 1 . 1 55 55 G H21 H 1 7.876 0 . 1 . . . . A 55 G H21 . 31171 1 483 . 1 . 1 55 55 G H22 H 1 6.032 0.05 . 1 . . . . A 55 G H22 . 31171 1 484 . 1 . 1 55 55 G C8 C 13 134.385 0 . 1 . . . . A 55 G C8 . 31171 1 485 . 1 . 1 55 55 G N1 N 15 148.944 0 . 1 . . . . A 55 G N1 . 31171 1 486 . 1 . 1 55 55 G N2 N 15 73.075 0 . 1 . . . . A 55 G N2 . 31171 1 487 . 1 . 1 56 56 A H1' H 1 5.923 0.12 . 1 . . . . A 56 A H1' . 31171 1 488 . 1 . 1 56 56 A H2 H 1 6.941 0.12 . 1 . . . . A 56 A H2 . 31171 1 489 . 1 . 1 56 56 A H2' H 1 4.53 0.1 . 1 . . . . A 56 A H2' . 31171 1 490 . 1 . 1 56 56 A H8 H 1 7.702 0.12 . 1 . . . . A 56 A H8 . 31171 1 491 . 1 . 1 56 56 A H61 H 1 7.684 0.02 . 1 . . . . A 56 A H61 . 31171 1 492 . 1 . 1 56 56 A H62 H 1 6.47 0.01 . 1 . . . . A 56 A H62 . 31171 1 493 . 1 . 1 56 56 A C1' C 13 92.066 0 . 1 . . . . A 56 A C1' . 31171 1 494 . 1 . 1 56 56 A C2 C 13 150.116 0 . 1 . . . . A 56 A C2 . 31171 1 495 . 1 . 1 56 56 A N6 N 15 81.864 0.01 . 1 . . . . A 56 A N6 . 31171 1 496 . 1 . 1 57 57 AP7 H1' H 1 6.071 0.1 . 1 . . . . A 57 AP7 H1' . 31171 1 497 . 1 . 1 57 57 AP7 H2 H 1 8.213 0.06 . 1 . . . . A 57 AP7 H2 . 31171 1 498 . 1 . 1 57 57 AP7 H2' H 1 4.543 0.1 . 1 . . . . A 57 AP7 H2' . 31171 1 499 . 1 . 1 57 57 AP7 H8 H 1 7.801 0.1 . 1 . . . . A 57 AP7 H8 . 31171 1 500 . 1 . 1 57 57 AP7 C2 C 13 144.455 0 . 1 . . . . A 57 AP7 C2 . 31171 1 501 . 1 . 1 58 58 C H1' H 1 5.417 0.1 . 1 . . . . A 58 C H1' . 31171 1 502 . 1 . 1 58 58 C H2' H 1 4.461 0.11 . 1 . . . . A 58 C H2' . 31171 1 503 . 1 . 1 58 58 C H3' H 1 4.444 0.01 . 1 . . . . A 58 C H3' . 31171 1 504 . 1 . 1 58 58 C H5 H 1 5.282 0.12 . 1 . . . . A 58 C H5 . 31171 1 505 . 1 . 1 58 58 C H5' H 1 4.561 0 . 1 . . . . A 58 C H5' . 31171 1 506 . 1 . 1 58 58 C H5'' H 1 4.168 0 . 1 . . . . A 58 C H5'' . 31171 1 507 . 1 . 1 58 58 C H6 H 1 7.557 0.1 . 1 . . . . A 58 C H6 . 31171 1 508 . 1 . 1 58 58 C H41 H 1 7.888 0.02 . 1 . . . . A 58 C H41 . 31171 1 509 . 1 . 1 58 58 C H42 H 1 6.933 0.01 . 1 . . . . A 58 C H42 . 31171 1 510 . 1 . 1 58 58 C C1' C 13 94.346 0 . 1 . . . . A 58 C C1' . 31171 1 511 . 1 . 1 58 58 C C3' C 13 73.715 0 . 1 . . . . A 58 C C3' . 31171 1 512 . 1 . 1 58 58 C C5 C 13 98.491 0 . 1 . . . . A 58 C C5 . 31171 1 513 . 1 . 1 58 58 C C5' C 13 66.232 0.01 . 1 . . . . A 58 C C5' . 31171 1 514 . 1 . 1 58 58 C N4 N 15 98.888 0.01 . 1 . . . . A 58 C N4 . 31171 1 515 . 1 . 1 59 59 A H1' H 1 5.9 0.1 . 1 . . . . A 59 A H1' . 31171 1 516 . 1 . 1 59 59 A H2 H 1 7.216 0.11 . 1 . . . . A 59 A H2 . 31171 1 517 . 1 . 1 59 59 A H2' H 1 4.556 0.11 . 1 . . . . A 59 A H2' . 31171 1 518 . 1 . 1 59 59 A H4' H 1 4.409 0 . 1 . . . . A 59 A H4' . 31171 1 519 . 1 . 1 59 59 A H8 H 1 7.803 0.1 . 1 . . . . A 59 A H8 . 31171 1 520 . 1 . 1 59 59 A C1' C 13 91.92 0 . 1 . . . . A 59 A C1' . 31171 1 521 . 1 . 1 59 59 A C2 C 13 150.502 0 . 1 . . . . A 59 A C2 . 31171 1 522 . 1 . 1 59 59 A C4' C 13 82.689 0 . 1 . . . . A 59 A C4' . 31171 1 523 . 1 . 1 60 60 C H1' H 1 5.195 0.09 . 1 . . . . A 60 C H1' . 31171 1 524 . 1 . 1 60 60 C H2' H 1 4.025 0.09 . 1 . . . . A 60 C H2' . 31171 1 525 . 1 . 1 60 60 C H3' H 1 4.479 0.01 . 1 . . . . A 60 C H3' . 31171 1 526 . 1 . 1 60 60 C H4' H 1 4.397 0 . 1 . . . . A 60 C H4' . 31171 1 527 . 1 . 1 60 60 C H5 H 1 5.285 0.03 . 1 . . . . A 60 C H5 . 31171 1 528 . 1 . 1 60 60 C H5' H 1 4.367 0.01 . 1 . . . . A 60 C H5' . 31171 1 529 . 1 . 1 60 60 C H5'' H 1 4.121 0.02 . 1 . . . . A 60 C H5'' . 31171 1 530 . 1 . 1 60 60 C H6 H 1 7.356 0.09 . 1 . . . . A 60 C H6 . 31171 1 531 . 1 . 1 60 60 C C1' C 13 94.764 0 . 1 . . . . A 60 C C1' . 31171 1 532 . 1 . 1 60 60 C C2' C 13 76.131 0 . 1 . . . . A 60 C C2' . 31171 1 533 . 1 . 1 60 60 C C3' C 13 73.808 0 . 1 . . . . A 60 C C3' . 31171 1 534 . 1 . 1 60 60 C C5 C 13 97.92 0 . 1 . . . . A 60 C C5 . 31171 1 535 . 1 . 1 60 60 C C5' C 13 66.927 0 . 1 . . . . A 60 C C5' . 31171 1 536 . 1 . 1 60 60 C C6 C 13 138.654 0 . 1 . . . . A 60 C C6 . 31171 1 537 . 1 . 1 61 61 A H1' H 1 6.01 0.09 . 1 . . . . A 61 A H1' . 31171 1 538 . 1 . 1 61 61 A H2 H 1 7.403 0.09 . 1 . . . . A 61 A H2 . 31171 1 539 . 1 . 1 61 61 A H2' H 1 4.636 0.11 . 1 . . . . A 61 A H2' . 31171 1 540 . 1 . 1 61 61 A H3' H 1 4.744 0 . 1 . . . . A 61 A H3' . 31171 1 541 . 1 . 1 61 61 A H5' H 1 4.508 0 . 1 . . . . A 61 A H5' . 31171 1 542 . 1 . 1 61 61 A H5'' H 1 4.181 0 . 1 . . . . A 61 A H5'' . 31171 1 543 . 1 . 1 61 61 A H8 H 1 8.102 0.1 . 1 . . . . A 61 A H8 . 31171 1 544 . 1 . 1 61 61 A C2 C 13 151.694 0 . 1 . . . . A 61 A C2 . 31171 1 545 . 1 . 1 61 61 A C3' C 13 75.127 0 . 1 . . . . A 61 A C3' . 31171 1 546 . 1 . 1 61 61 A C5' C 13 66.547 0.01 . 1 . . . . A 61 A C5' . 31171 1 547 . 1 . 1 61 61 A C8 C 13 138.205 0 . 1 . . . . A 61 A C8 . 31171 1 548 . 1 . 1 62 62 G H1 H 1 10.551 0.07 . 1 . . . . A 62 G H1 . 31171 1 549 . 1 . 1 62 62 G H1' H 1 5.662 0.1 . 1 . . . . A 62 G H1' . 31171 1 550 . 1 . 1 62 62 G H2' H 1 4.678 0.09 . 1 . . . . A 62 G H2' . 31171 1 551 . 1 . 1 62 62 G H8 H 1 7.223 0.12 . 1 . . . . A 62 G H8 . 31171 1 552 . 1 . 1 62 62 G C8 C 13 134.005 0 . 1 . . . . A 62 G C8 . 31171 1 553 . 1 . 1 62 62 G N1 N 15 145.744 0 . 1 . . . . A 62 G N1 . 31171 1 554 . 1 . 1 63 63 G H1 H 1 12.253 0.06 . 1 . . . . A 63 G H1 . 31171 1 555 . 1 . 1 63 63 G H1' H 1 5.7 0.11 . 1 . . . . A 63 G H1' . 31171 1 556 . 1 . 1 63 63 G H2' H 1 4.656 0.1 . 1 . . . . A 63 G H2' . 31171 1 557 . 1 . 1 63 63 G H8 H 1 7.226 0.1 . 1 . . . . A 63 G H8 . 31171 1 558 . 1 . 1 63 63 G H21 H 1 7.712 0 . 1 . . . . A 63 G H21 . 31171 1 559 . 1 . 1 63 63 G H22 H 1 6.107 0.02 . 1 . . . . A 63 G H22 . 31171 1 560 . 1 . 1 63 63 G C1' C 13 93.834 0 . 1 . . . . A 63 G C1' . 31171 1 561 . 1 . 1 63 63 G C8 C 13 134.711 0 . 1 . . . . A 63 G C8 . 31171 1 562 . 1 . 1 63 63 G N1 N 15 149.411 0 . 1 . . . . A 63 G N1 . 31171 1 563 . 1 . 1 63 63 G N2 N 15 72.719 0 . 1 . . . . A 63 G N2 . 31171 1 564 . 1 . 1 64 64 A H1' H 1 5.982 0.1 . 1 . . . . A 64 A H1' . 31171 1 565 . 1 . 1 64 64 A H2 H 1 7.751 0.14 . 1 . . . . A 64 A H2 . 31171 1 566 . 1 . 1 64 64 A H2' H 1 4.501 0.08 . 1 . . . . A 64 A H2' . 31171 1 567 . 1 . 1 64 64 A H8 H 1 7.753 0.09 . 1 . . . . A 64 A H8 . 31171 1 568 . 1 . 1 64 64 A C1' C 13 94.149 0 . 1 . . . . A 64 A C1' . 31171 1 569 . 1 . 1 64 64 A C2 C 13 151.449 0 . 1 . . . . A 64 A C2 . 31171 1 570 . 1 . 1 64 64 A C8 C 13 138.114 0 . 1 . . . . A 64 A C8 . 31171 1 571 . 1 . 1 65 65 U H1' H 1 5.648 0.11 . 1 . . . . A 65 U H1' . 31171 1 572 . 1 . 1 65 65 U H2' H 1 4.275 0.08 . 1 . . . . A 65 U H2' . 31171 1 573 . 1 . 1 65 65 U H3 H 1 13.271 0 . 1 . . . . A 65 U H3 . 31171 1 574 . 1 . 1 65 65 U H3' H 1 4.482 0 . 1 . . . . A 65 U H3' . 31171 1 575 . 1 . 1 65 65 U H5 H 1 5.121 0.05 . 1 . . . . A 65 U H5 . 31171 1 576 . 1 . 1 65 65 U H6 H 1 7.527 0.12 . 1 . . . . A 65 U H6 . 31171 1 577 . 1 . 1 65 65 U C1' C 13 93.255 0 . 1 . . . . A 65 U C1' . 31171 1 578 . 1 . 1 65 65 U C5 C 13 103.64 0 . 1 . . . . A 65 U C5 . 31171 1 579 . 1 . 1 65 65 U C6 C 13 139.02 0 . 1 . . . . A 65 U C6 . 31171 1 580 . 1 . 1 65 65 U N3 N 15 164.152 0 . 1 . . . . A 65 U N3 . 31171 1 581 . 1 . 1 66 66 A H1' H 1 6.045 0.07 . 1 . . . . A 66 A H1' . 31171 1 582 . 1 . 1 66 66 A H2 H 1 7.788 0.01 . 1 . . . . A 66 A H2 . 31171 1 583 . 1 . 1 66 66 A H2' H 1 4.684 0.01 . 1 . . . . A 66 A H2' . 31171 1 584 . 1 . 1 66 66 A H3' H 1 4.238 0 . 1 . . . . A 66 A H3' . 31171 1 585 . 1 . 1 66 66 A H4' H 1 4.588 0 . 1 . . . . A 66 A H4' . 31171 1 586 . 1 . 1 66 66 A H5' H 1 4.341 0.01 . 1 . . . . A 66 A H5' . 31171 1 587 . 1 . 1 66 66 A H5'' H 1 4.255 0 . 1 . . . . A 66 A H5'' . 31171 1 588 . 1 . 1 66 66 A H8 H 1 8.22 0.12 . 1 . . . . A 66 A H8 . 31171 1 589 . 1 . 1 66 66 A C1' C 13 93.7 0 . 1 . . . . A 66 A C1' . 31171 1 590 . 1 . 1 66 66 A C2 C 13 151.522 0 . 1 . . . . A 66 A C2 . 31171 1 591 . 1 . 1 66 66 A C5' C 13 67.326 0.01 . 1 . . . . A 66 A C5' . 31171 1 592 . 1 . 1 66 66 A C8 C 13 138.214 0 . 1 . . . . A 66 A C8 . 31171 1 593 . 1 . 1 67 67 C H1' H 1 5.557 0.05 . 1 . . . . A 67 C H1' . 31171 1 594 . 1 . 1 67 67 C H2' H 1 4.229 0.02 . 1 . . . . A 67 C H2' . 31171 1 595 . 1 . 1 67 67 C H5 H 1 5.492 0.04 . 1 . . . . A 67 C H5 . 31171 1 596 . 1 . 1 67 67 C H6 H 1 7.507 0.03 . 1 . . . . A 67 C H6 . 31171 1 597 . 1 . 1 67 67 C C1' C 13 94.035 0 . 1 . . . . A 67 C C1' . 31171 1 598 . 1 . 1 67 67 C C5 C 13 98.568 0 . 1 . . . . A 67 C C5 . 31171 1 599 . 1 . 1 67 67 C C6 C 13 138.944 0 . 1 . . . . A 67 C C6 . 31171 1 600 . 1 . 1 68 68 U H1' H 1 5.827 0.06 . 1 . . . . A 68 U H1' . 31171 1 601 . 1 . 1 68 68 U H2' H 1 4.173 0.06 . 1 . . . . A 68 U H2' . 31171 1 602 . 1 . 1 68 68 U H5 H 1 5.621 0.12 . 1 . . . . A 68 U H5 . 31171 1 603 . 1 . 1 68 68 U H6 H 1 7.775 0.04 . 1 . . . . A 68 U H6 . 31171 1 604 . 1 . 1 68 68 U C1' C 13 94.23 0 . 1 . . . . A 68 U C1' . 31171 1 605 . 1 . 1 68 68 U C5 C 13 99.12 0 . 1 . . . . A 68 U C5 . 31171 1 stop_ save_