data_51869 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51869 _Entry.Title ; Resonance assignment of the preQ1 riboswitch from Thermotoga tengcongensis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-03-06 _Entry.Accession_date 2023-03-06 _Entry.Last_release_date 2023-03-06 _Entry.Original_release_date 2023-03-06 _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 _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _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 Stefanie Ruckriegel . . . . 51869 2 Katharina Hohmann . . . . 51869 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 51869 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 296 51869 '15N chemical shifts' 121 51869 '1H chemical shifts' 293 51869 '31P chemical shifts' 31 51869 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-08-03 2023-03-06 update BMRB 'update entry citation' 51869 1 . . 2023-04-06 2023-03-06 original author 'original release' 51869 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51869 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37314020 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A Protonated Cytidine Stabilizes the Ligand-Binding Pocket in the PreQ1 Riboswitch in Thermophilic Bacteria ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full 'Chembiochem : a European journal of chemical biology' _Citation.Journal_volume 24 _Citation.Journal_issue 15 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1439-7633 _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 e202300228 _Citation.Page_last e202300228 _Citation.Year 2023 _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 Stefanie Ruckriegel . . . . 51869 1 2 Katharina Hohmann . . . . 51869 1 3 Boris Furtig . . . . 51869 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51869 _Assembly.ID 1 _Assembly.Name 'preQ1 riboswitch ligand bound holo state' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 riboswitch 1 $entity_1 . . yes native no no . . . 51869 1 2 ligand 2 $entity_PRF . . yes native no no . . . 51869 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51869 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CUGGGUCGCAGUAACCCCAG UUAACAAAACAAG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . C . 51869 1 2 . U . 51869 1 3 . G . 51869 1 4 . G . 51869 1 5 . G . 51869 1 6 . U . 51869 1 7 . C . 51869 1 8 . G . 51869 1 9 . C . 51869 1 10 . A . 51869 1 11 . G . 51869 1 12 . U . 51869 1 13 . A . 51869 1 14 . A . 51869 1 15 . C . 51869 1 16 . C . 51869 1 17 . C . 51869 1 18 . C . 51869 1 19 . A . 51869 1 20 . G . 51869 1 21 . U . 51869 1 22 . U . 51869 1 23 . A . 51869 1 24 . A . 51869 1 25 . C . 51869 1 26 . A . 51869 1 27 . A . 51869 1 28 . A . 51869 1 29 . A . 51869 1 30 . C . 51869 1 31 . A . 51869 1 32 . A . 51869 1 33 . G . 51869 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 . C 1 1 51869 1 . U 2 2 51869 1 . G 3 3 51869 1 . G 4 4 51869 1 . G 5 5 51869 1 . U 6 6 51869 1 . C 7 7 51869 1 . G 8 8 51869 1 . C 9 9 51869 1 . A 10 10 51869 1 . G 11 11 51869 1 . U 12 12 51869 1 . A 13 13 51869 1 . A 14 14 51869 1 . C 15 15 51869 1 . C 16 16 51869 1 . C 17 17 51869 1 . C 18 18 51869 1 . A 19 19 51869 1 . G 20 20 51869 1 . U 21 21 51869 1 . U 22 22 51869 1 . A 23 23 51869 1 . A 24 24 51869 1 . C 25 25 51869 1 . A 26 26 51869 1 . A 27 27 51869 1 . A 28 28 51869 1 . A 29 29 51869 1 . C 30 30 51869 1 . A 31 31 51869 1 . A 32 32 51869 1 . G 33 33 51869 1 stop_ save_ save_entity_PRF _Entity.Sf_category entity _Entity.Sf_framecode entity_PRF _Entity.Entry_ID 51869 _Entity.ID 2 _Entity.BMRB_code PRF _Entity.Name entity_PRF _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID PRF _Entity.Nonpolymer_comp_label $chem_comp_PRF _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 179.179 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 7-DEAZA-7-AMINOMETHYL-GUANINE BMRB 51869 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 7-DEAZA-7-AMINOMETHYL-GUANINE BMRB 51869 2 PRF 'Three letter code' 51869 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PRF $chem_comp_PRF 51869 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51869 _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 . 911092 organism . 'Caldanaerobacter subterraneus subsp. tengcongensis' 'Caldanaerobacter subterraneus subsp. tengcongensis' . . Bacteria . Caldanaerobacter subterraneus . . . . . . . . . . . . . 51869 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51869 _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 . 'in vitro transcription' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . 51869 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PRF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PRF _Chem_comp.Entry_ID 51869 _Chem_comp.ID PRF _Chem_comp.Provenance PDB _Chem_comp.Name 7-DEAZA-7-AMINOMETHYL-GUANINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PRF _Chem_comp.PDB_code PRF _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 . _Chem_comp.Three_letter_code PRF _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13) _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 . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H9 N5 O' _Chem_comp.Formula_weight 179.179 _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 1EFZ _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/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13) InChI InChI 1.03 51869 PRF MEYMBLGOKYDGLZ-UHFFFAOYSA-N InChIKey InChI 1.03 51869 PRF NCc1c[nH]c2N=C(N)NC(=O)c12 SMILES CACTVS 3.341 51869 PRF NCc1c[nH]c2N=C(N)NC(=O)c12 SMILES_CANONICAL CACTVS 3.341 51869 PRF O=C1c2c(cnc2N=C(N1)N)CN SMILES ACDLabs 10.04 51869 PRF c1c(c2c([nH]1)N=C(NC2=O)N)CN SMILES 'OpenEye OEToolkits' 1.5.0 51869 PRF c1c(c2c([nH]1)N=C(NC2=O)N)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51869 PRF 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 2-amino-5-(aminomethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one 'SYSTEMATIC NAME' ACDLabs 10.04 51869 PRF 2-amino-5-(aminomethyl)-3,7-dihydropyrrolo[3,2-e]pyrimidin-4-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51869 PRF 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 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 17.038 . 17.322 . 23.825 . 1.131 0.003 -1.926 1 . 51869 PRF C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 15.705 . 16.973 . 23.651 . -0.113 0.005 -2.482 2 . 51869 PRF N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 15.222 . 16.783 . 22.459 . -1.204 0.000 -1.751 3 . 51869 PRF C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 16.068 . 16.940 . 21.273 . -1.143 -0.005 -0.411 4 . 51869 PRF C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 17.352 . 17.283 . 21.400 . 0.110 -0.001 0.214 5 . 51869 PRF C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 17.897 . 17.489 . 22.765 . 1.276 -0.002 -0.582 6 . 51869 PRF O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 19.064 . 17.796 . 22.887 . 2.383 -0.003 -0.071 7 . 51869 PRF C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 17.829 . 17.333 . 20.009 . -0.149 -0.012 1.653 8 . 51869 PRF C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 19.202 . 17.662 . 19.513 . 0.881 -0.016 2.753 9 . 51869 PRF N11 N11 N11 N11 . N . . N 0 . . . 1 N N . . . . 19.497 . 17.720 . 18.057 . 0.204 -0.021 4.057 10 . 51869 PRF C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 16.788 . 17.024 . 19.253 . -1.483 -0.014 1.805 11 . 51869 PRF N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 15.770 . 16.798 . 20.015 . -2.087 -0.009 0.572 12 . 51869 PRF N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 14.972 . 16.846 . 24.706 . -0.230 0.011 -3.849 13 . 51869 PRF H91 H91 H91 1H9 . H . . N 0 . . . 1 N N . . . . 17.400 . 17.461 . 24.768 . 1.915 0.007 -2.497 14 . 51869 PRF H101 H101 H101 1H10 . H . . N 0 . . . 0 N N . . . . 19.511 . 18.632 . 19.967 . 1.503 0.874 2.670 15 . 51869 PRF H102 H102 H102 2H10 . H . . N 0 . . . 0 N N . . . . 19.919 . 16.950 . 19.983 . 1.505 -0.905 2.664 16 . 51869 PRF H111 H111 H111 1H11 . H . . N 0 . . . 0 N N . . . . 20.432 . 17.944 . 17.718 . 0.929 -0.023 4.760 17 . 51869 PRF H112 H112 H112 2H11 . H . . N 0 . . . 0 N N . . . . 18.840 . 18.371 . 17.626 . -0.275 0.862 4.139 18 . 51869 PRF H81 H81 H81 1H8 . H . . N 0 . . . 1 N N . . . . 16.771 . 16.963 . 18.151 . -2.002 -0.018 2.752 19 . 51869 PRF HN91 HN91 HN91 1HN9 . H . . N 0 . . . 0 N N . . . . 14.846 . 16.539 . 19.667 . -3.046 -0.009 0.423 20 . 51869 PRF HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 N N . . . . 13.993 . 16.589 . 24.578 . -1.108 0.012 -4.261 21 . 51869 PRF HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 N N . . . . 15.024 . 17.703 . 25.256 . 0.565 0.014 -4.404 22 . 51869 PRF 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 N1 C2 N N 1 . 51869 PRF 2 . SING N1 C6 N N 2 . 51869 PRF 3 . SING N1 H91 N N 3 . 51869 PRF 4 . DOUB C2 N3 N N 4 . 51869 PRF 5 . SING C2 N2 N N 5 . 51869 PRF 6 . SING N3 C4 N N 6 . 51869 PRF 7 . DOUB C4 C5 Y N 7 . 51869 PRF 8 . SING C4 N9 Y N 8 . 51869 PRF 9 . SING C5 C6 N N 9 . 51869 PRF 10 . SING C5 C7 Y N 10 . 51869 PRF 11 . DOUB C6 O6 N N 11 . 51869 PRF 12 . SING C7 C10 N N 12 . 51869 PRF 13 . DOUB C7 C8 Y N 13 . 51869 PRF 14 . SING C10 N11 N N 14 . 51869 PRF 15 . SING C10 H101 N N 15 . 51869 PRF 16 . SING C10 H102 N N 16 . 51869 PRF 17 . SING N11 H111 N N 17 . 51869 PRF 18 . SING N11 H112 N N 18 . 51869 PRF 19 . SING C8 N9 Y N 19 . 51869 PRF 20 . SING C8 H81 N N 20 . 51869 PRF 21 . SING N9 HN91 N N 21 . 51869 PRF 22 . SING N2 HN21 N N 22 . 51869 PRF 23 . SING N2 HN22 N N 23 . 51869 PRF stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51869 _Sample.ID 1 _Sample.Name 'preQ1 fully labelled' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'preQ1 riboswitch' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 805 . . uM . . . . 51869 1 2 PRF 'natural abundance' . . 2 $entity_PRF . . 1127 . . uM . . . . 51869 1 3 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51869 1 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 51869 _Sample_condition_list.ID 1 _Sample_condition_list.Name preQ1_holo_313 _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' 518 . mM 51869 1 pH 6.2 . pH 51869 1 pressure 1 . atm 51869 1 temperature 313 . K 51869 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51869 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51869 1 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 51869 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 800HD _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51869 _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-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51869 1 2 '2D 1H-13C HSQC/HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51869 1 3 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51869 1 4 '3D 1H-13C NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51869 1 5 '3D HCCH-TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51869 1 6 '3D HCCH-COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51869 1 7 '3D HNN COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51869 1 8 '3D HCP TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51869 1 9 '2D CC-TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51869 1 10 '2D HDQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51869 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 51869 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name preQ1_holo_313 _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 0.00 na indirect 0.251449530 . . . . . 51869 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51869 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51869 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . 51869 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 51869 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name preQ1_holo_313 _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 4 '3D 1H-13C NOESY' . . . 51869 1 7 '3D HNN COSY' . . . 51869 1 8 '3D HCP TOCSY' . . . 51869 1 9 '2D CC-TOCSY' . . . 51869 1 10 '2D HDQC' . . . 51869 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51869 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 C H1' H 1 5.630 0.009 . . . . . . . 1 C H1' . 51869 1 2 . 1 . 1 1 1 C H2' H 1 4.604 0.006 . . . . . . . 1 C H2' . 51869 1 3 . 1 . 1 1 1 C H3' H 1 4.482 0.004 . . . . . . . 1 C H3' . 51869 1 4 . 1 . 1 1 1 C H4' H 1 4.407 0.009 . . . . . . . 1 C H4' . 51869 1 5 . 1 . 1 1 1 C H5 H 1 6.031 0.005 . . . . . . . 1 C H5 . 51869 1 6 . 1 . 1 1 1 C H5' H 1 4.131 0.011 . . . . . . . 1 C H5' . 51869 1 7 . 1 . 1 1 1 C H5'' H 1 3.966 0.010 . . . . . . . 1 C H5'' . 51869 1 8 . 1 . 1 1 1 C H6 H 1 8.125 0.000 . . . . . . . 1 C H6 . 51869 1 9 . 1 . 1 1 1 C H41 H 1 8.404 0.001 . . . . . . . 1 C H41 . 51869 1 10 . 1 . 1 1 1 C H42 H 1 7.045 0.002 . . . . . . . 1 C H42 . 51869 1 11 . 1 . 1 1 1 C C1' C 13 94.872 0.065 . . . . . . . 1 C C1' . 51869 1 12 . 1 . 1 1 1 C C2 C 13 159.969 0.001 . . . . . . . 1 C C2 . 51869 1 13 . 1 . 1 1 1 C C2' C 13 75.816 0.002 . . . . . . . 1 C C2' . 51869 1 14 . 1 . 1 1 1 C C3' C 13 73.382 0.015 . . . . . . . 1 C C3' . 51869 1 15 . 1 . 1 1 1 C C4 C 13 169.525 0.013 . . . . . . . 1 C C4 . 51869 1 16 . 1 . 1 1 1 C C4' C 13 84.456 0.021 . . . . . . . 1 C C4' . 51869 1 17 . 1 . 1 1 1 C C5 C 13 98.829 0.027 . . . . . . . 1 C C5 . 51869 1 18 . 1 . 1 1 1 C C5' C 13 62.080 0.031 . . . . . . . 1 C C5' . 51869 1 19 . 1 . 1 1 1 C C6 C 13 143.105 0.007 . . . . . . . 1 C C6 . 51869 1 20 . 1 . 1 1 1 C N1 N 15 152.995 0.000 . . . . . . . 1 C N1 . 51869 1 21 . 1 . 1 1 1 C N3 N 15 198.316 0.000 . . . . . . . 1 C N3 . 51869 1 22 . 1 . 1 1 1 C N4 N 15 95.931 0.031 . . . . . . . 1 C N4 . 51869 1 23 . 1 . 1 1 1 C P P 31 -1.088 0.002 . . . . . . . 1 C P . 51869 1 24 . 1 . 1 2 2 U H1' H 1 5.649 0.017 . . . . . . . 2 U H1' . 51869 1 25 . 1 . 1 2 2 U H2' H 1 4.469 0.023 . . . . . . . 2 U H2' . 51869 1 26 . 1 . 1 2 2 U H3 H 1 13.978 0.000 . . . . . . . 2 U H3 . 51869 1 27 . 1 . 1 2 2 U H3' H 1 4.705 0.015 . . . . . . . 2 U H3' . 51869 1 28 . 1 . 1 2 2 U H5 H 1 5.415 0.000 . . . . . . . 2 U H5 . 51869 1 29 . 1 . 1 2 2 U H5' H 1 4.611 0.001 . . . . . . . 2 U H5' . 51869 1 30 . 1 . 1 2 2 U H5'' H 1 4.245 0.004 . . . . . . . 2 U H5'' . 51869 1 31 . 1 . 1 2 2 U H6 H 1 8.069 0.000 . . . . . . . 2 U H6 . 51869 1 32 . 1 . 1 2 2 U C1' C 13 94.603 0.078 . . . . . . . 2 U C1' . 51869 1 33 . 1 . 1 2 2 U C2 C 13 152.077 0.001 . . . . . . . 2 U C2 . 51869 1 34 . 1 . 1 2 2 U C2' C 13 74.628 0.010 . . . . . . . 2 U C2' . 51869 1 35 . 1 . 1 2 2 U C3' C 13 72.110 0.039 . . . . . . . 2 U C3' . 51869 1 36 . 1 . 1 2 2 U C4 C 13 169.926 0.000 . . . . . . . 2 U C4 . 51869 1 37 . 1 . 1 2 2 U C4' C 13 81.961 0.099 . . . . . . . 2 U C4' . 51869 1 38 . 1 . 1 2 2 U C5 C 13 102.393 0.031 . . . . . . . 2 U C5 . 51869 1 39 . 1 . 1 2 2 U C5' C 13 64.700 0.008 . . . . . . . 2 U C5' . 51869 1 40 . 1 . 1 2 2 U C6 C 13 142.139 0.004 . . . . . . . 2 U C6 . 51869 1 41 . 1 . 1 2 2 U N1 N 15 146.155 0.000 . . . . . . . 2 U N1 . 51869 1 42 . 1 . 1 2 2 U N3 N 15 162.620 0.024 . . . . . . . 2 U N3 . 51869 1 43 . 1 . 1 2 2 U P P 31 -0.671 0.000 . . . . . . . 2 U P . 51869 1 44 . 1 . 1 3 3 G H1 H 1 11.508 0.003 . . . . . . . 3 G H1 . 51869 1 45 . 1 . 1 3 3 G H1' H 1 4.025 0.053 . . . . . . . 3 G H1' . 51869 1 46 . 1 . 1 3 3 G H2' H 1 4.404 0.018 . . . . . . . 3 G H2' . 51869 1 47 . 1 . 1 3 3 G H3' H 1 4.488 0.009 . . . . . . . 3 G H3' . 51869 1 48 . 1 . 1 3 3 G H4' H 1 4.168 0.013 . . . . . . . 3 G H4' . 51869 1 49 . 1 . 1 3 3 G H5' H 1 4.127 0.009 . . . . . . . 3 G H5' . 51869 1 50 . 1 . 1 3 3 G H5'' H 1 4.139 0.000 . . . . . . . 3 G H5'' . 51869 1 51 . 1 . 1 3 3 G H8 H 1 7.519 0.000 . . . . . . . 3 G H8 . 51869 1 52 . 1 . 1 3 3 G H21 H 1 7.606 0.004 . . . . . . . 3 G H21 . 51869 1 53 . 1 . 1 3 3 G H22 H 1 6.691 0.032 . . . . . . . 3 G H22 . 51869 1 54 . 1 . 1 3 3 G C1' C 13 92.280 0.075 . . . . . . . 3 G C1' . 51869 1 55 . 1 . 1 3 3 G C2 C 13 155.984 0.011 . . . . . . . 3 G C2 . 51869 1 56 . 1 . 1 3 3 G C2' C 13 75.030 0.044 . . . . . . . 3 G C2' . 51869 1 57 . 1 . 1 3 3 G C3' C 13 71.945 0.015 . . . . . . . 3 G C3' . 51869 1 58 . 1 . 1 3 3 G C4 C 13 151.628 0.000 . . . . . . . 3 G C4 . 51869 1 59 . 1 . 1 3 3 G C4' C 13 81.239 0.027 . . . . . . . 3 G C4' . 51869 1 60 . 1 . 1 3 3 G C5 C 13 118.098 0.000 . . . . . . . 3 G C5 . 51869 1 61 . 1 . 1 3 3 G C5' C 13 64.908 0.016 . . . . . . . 3 G C5' . 51869 1 62 . 1 . 1 3 3 G C6 C 13 160.938 0.007 . . . . . . . 3 G C6 . 51869 1 63 . 1 . 1 3 3 G C8 C 13 136.199 0.004 . . . . . . . 3 G C8 . 51869 1 64 . 1 . 1 3 3 G N1 N 15 145.471 0.055 . . . . . . . 3 G N1 . 51869 1 65 . 1 . 1 3 3 G N2 N 15 77.634 0.028 . . . . . . . 3 G N2 . 51869 1 66 . 1 . 1 3 3 G N3 N 15 162.142 0.065 . . . . . . . 3 G N3 . 51869 1 67 . 1 . 1 3 3 G N7 N 15 232.743 0.000 . . . . . . . 3 G N7 . 51869 1 68 . 1 . 1 3 3 G N9 N 15 170.649 0.000 . . . . . . . 3 G N9 . 51869 1 69 . 1 . 1 3 3 G P P 31 -0.663 0.000 . . . . . . . 3 G P . 51869 1 70 . 1 . 1 4 4 G H1 H 1 12.787 0.003 . . . . . . . 4 G H1 . 51869 1 71 . 1 . 1 4 4 G H1' H 1 5.615 0.008 . . . . . . . 4 G H1' . 51869 1 72 . 1 . 1 4 4 G H2' H 1 4.418 0.011 . . . . . . . 4 G H2' . 51869 1 73 . 1 . 1 4 4 G H3' H 1 4.292 0.003 . . . . . . . 4 G H3' . 51869 1 74 . 1 . 1 4 4 G H4' H 1 4.473 0.017 . . . . . . . 4 G H4' . 51869 1 75 . 1 . 1 4 4 G H5' H 1 4.360 0.003 . . . . . . . 4 G H5' . 51869 1 76 . 1 . 1 4 4 G H5'' H 1 4.038 0.007 . . . . . . . 4 G H5'' . 51869 1 77 . 1 . 1 4 4 G H8 H 1 7.022 0.001 . . . . . . . 4 G H8 . 51869 1 78 . 1 . 1 4 4 G C1' C 13 92.665 0.056 . . . . . . . 4 G C1' . 51869 1 79 . 1 . 1 4 4 G C2 C 13 156.159 0.004 . . . . . . . 4 G C2 . 51869 1 80 . 1 . 1 4 4 G C2' C 13 75.296 0.041 . . . . . . . 4 G C2' . 51869 1 81 . 1 . 1 4 4 G C3' C 13 73.306 0.013 . . . . . . . 4 G C3' . 51869 1 82 . 1 . 1 4 4 G C4 C 13 151.538 0.000 . . . . . . . 4 G C4 . 51869 1 83 . 1 . 1 4 4 G C4' C 13 81.920 0.009 . . . . . . . 4 G C4' . 51869 1 84 . 1 . 1 4 4 G C5 C 13 118.882 0.000 . . . . . . . 4 G C5 . 51869 1 85 . 1 . 1 4 4 G C5' C 13 66.359 0.092 . . . . . . . 4 G C5' . 51869 1 86 . 1 . 1 4 4 G C6 C 13 161.484 0.005 . . . . . . . 4 G C6 . 51869 1 87 . 1 . 1 4 4 G C8 C 13 135.666 0.001 . . . . . . . 4 G C8 . 51869 1 88 . 1 . 1 4 4 G N1 N 15 147.398 0.040 . . . . . . . 4 G N1 . 51869 1 89 . 1 . 1 4 4 G N2 N 15 74.482 0.000 . . . . . . . 4 G N2 . 51869 1 90 . 1 . 1 4 4 G N3 N 15 164.080 0.036 . . . . . . . 4 G N3 . 51869 1 91 . 1 . 1 4 4 G N7 N 15 232.704 0.000 . . . . . . . 4 G N7 . 51869 1 92 . 1 . 1 4 4 G N9 N 15 169.473 0.000 . . . . . . . 4 G N9 . 51869 1 93 . 1 . 1 4 4 G P P 31 -1.143 0.000 . . . . . . . 4 G P . 51869 1 94 . 1 . 1 5 5 G H1 H 1 12.458 0.003 . . . . . . . 5 G H1 . 51869 1 95 . 1 . 1 5 5 G H1' H 1 5.912 0.010 . . . . . . . 5 G H1' . 51869 1 96 . 1 . 1 5 5 G H2' H 1 4.327 0.716 . . . . . . . 5 G H2' . 51869 1 97 . 1 . 1 5 5 G H3' H 1 4.817 0.008 . . . . . . . 5 G H3' . 51869 1 98 . 1 . 1 5 5 G H4' H 1 4.531 0.013 . . . . . . . 5 G H4' . 51869 1 99 . 1 . 1 5 5 G H5' H 1 4.724 0.005 . . . . . . . 5 G H5' . 51869 1 100 . 1 . 1 5 5 G H5'' H 1 4.142 0.007 . . . . . . . 5 G H5'' . 51869 1 101 . 1 . 1 5 5 G H8 H 1 7.461 0.000 . . . . . . . 5 G H8 . 51869 1 102 . 1 . 1 5 5 G H21 H 1 8.520 0.025 . . . . . . . 5 G H21 . 51869 1 103 . 1 . 1 5 5 G H22 H 1 8.356 0.047 . . . . . . . 5 G H22 . 51869 1 104 . 1 . 1 5 5 G C1' C 13 92.680 0.040 . . . . . . . 5 G C1' . 51869 1 105 . 1 . 1 5 5 G C2 C 13 157.252 0.005 . . . . . . . 5 G C2 . 51869 1 106 . 1 . 1 5 5 G C2' C 13 77.285 0.026 . . . . . . . 5 G C2' . 51869 1 107 . 1 . 1 5 5 G C3' C 13 73.771 0.029 . . . . . . . 5 G C3' . 51869 1 108 . 1 . 1 5 5 G C4 C 13 152.500 0.000 . . . . . . . 5 G C4 . 51869 1 109 . 1 . 1 5 5 G C4' C 13 82.024 0.048 . . . . . . . 5 G C4' . 51869 1 110 . 1 . 1 5 5 G C5' C 13 64.626 0.016 . . . . . . . 5 G C5' . 51869 1 111 . 1 . 1 5 5 G C6 C 13 162.412 0.001 . . . . . . . 5 G C6 . 51869 1 112 . 1 . 1 5 5 G C8 C 13 137.297 0.000 . . . . . . . 5 G C8 . 51869 1 113 . 1 . 1 5 5 G N1 N 15 147.778 0.035 . . . . . . . 5 G N1 . 51869 1 114 . 1 . 1 5 5 G N2 N 15 80.142 0.034 . . . . . . . 5 G N2 . 51869 1 115 . 1 . 1 5 5 G N3 N 15 162.888 0.045 . . . . . . . 5 G N3 . 51869 1 116 . 1 . 1 5 5 G N7 N 15 231.582 0.000 . . . . . . . 5 G N7 . 51869 1 117 . 1 . 1 5 5 G N9 N 15 170.890 0.000 . . . . . . . 5 G N9 . 51869 1 118 . 1 . 1 5 5 G P P 31 -1.202 0.001 . . . . . . . 5 G P . 51869 1 119 . 1 . 1 6 6 U H1' H 1 5.512 0.012 . . . . . . . 6 U H1' . 51869 1 120 . 1 . 1 6 6 U H2' H 1 4.304 0.017 . . . . . . . 6 U H2' . 51869 1 121 . 1 . 1 6 6 U H3 H 1 13.784 0.002 . . . . . . . 6 U H3 . 51869 1 122 . 1 . 1 6 6 U H3' H 1 4.309 0.010 . . . . . . . 6 U H3' . 51869 1 123 . 1 . 1 6 6 U H4' H 1 4.470 0.014 . . . . . . . 6 U H4' . 51869 1 124 . 1 . 1 6 6 U H5 H 1 5.057 0.000 . . . . . . . 6 U H5 . 51869 1 125 . 1 . 1 6 6 U H5' H 1 4.465 0.200 . . . . . . . 6 U H5' . 51869 1 126 . 1 . 1 6 6 U H5'' H 1 4.190 0.002 . . . . . . . 6 U H5'' . 51869 1 127 . 1 . 1 6 6 U H6 H 1 8.254 0.000 . . . . . . . 6 U H6 . 51869 1 128 . 1 . 1 6 6 U C1' C 13 92.764 0.070 . . . . . . . 6 U C1' . 51869 1 129 . 1 . 1 6 6 U C2 C 13 152.071 0.001 . . . . . . . 6 U C2 . 51869 1 130 . 1 . 1 6 6 U C2' C 13 75.661 0.029 . . . . . . . 6 U C2' . 51869 1 131 . 1 . 1 6 6 U C3' C 13 71.722 0.052 . . . . . . . 6 U C3' . 51869 1 132 . 1 . 1 6 6 U C4 C 13 169.157 0.000 . . . . . . . 6 U C4 . 51869 1 133 . 1 . 1 6 6 U C4' C 13 81.984 0.116 . . . . . . . 6 U C4' . 51869 1 134 . 1 . 1 6 6 U C5 C 13 101.257 0.045 . . . . . . . 6 U C5 . 51869 1 135 . 1 . 1 6 6 U C5' C 13 64.267 0.035 . . . . . . . 6 U C5' . 51869 1 136 . 1 . 1 6 6 U C6 C 13 145.533 0.001 . . . . . . . 6 U C6 . 51869 1 137 . 1 . 1 6 6 U N1 N 15 151.617 0.000 . . . . . . . 6 U N1 . 51869 1 138 . 1 . 1 6 6 U N3 N 15 161.316 0.033 . . . . . . . 6 U N3 . 51869 1 139 . 1 . 1 6 6 U P P 31 -1.264 0.011 . . . . . . . 6 U P . 51869 1 140 . 1 . 1 7 7 C H1' H 1 5.678 0.009 . . . . . . . 7 C H1' . 51869 1 141 . 1 . 1 7 7 C H2' H 1 4.354 0.002 . . . . . . . 7 C H2' . 51869 1 142 . 1 . 1 7 7 C H3' H 1 4.480 0.004 . . . . . . . 7 C H3' . 51869 1 143 . 1 . 1 7 7 C H4' H 1 4.489 0.008 . . . . . . . 7 C H4' . 51869 1 144 . 1 . 1 7 7 C H5 H 1 6.167 0.011 . . . . . . . 7 C H5 . 51869 1 145 . 1 . 1 7 7 C H5' H 1 4.383 0.008 . . . . . . . 7 C H5' . 51869 1 146 . 1 . 1 7 7 C H5'' H 1 4.163 0.007 . . . . . . . 7 C H5'' . 51869 1 147 . 1 . 1 7 7 C H6 H 1 7.970 0.000 . . . . . . . 7 C H6 . 51869 1 148 . 1 . 1 7 7 C H41 H 1 10.991 0.005 . . . . . . . 7 C H41 . 51869 1 149 . 1 . 1 7 7 C H42 H 1 9.020 0.000 . . . . . . . 7 C H42 . 51869 1 150 . 1 . 1 7 7 C C1' C 13 94.259 0.034 . . . . . . . 7 C C1' . 51869 1 151 . 1 . 1 7 7 C C2 C 13 149.940 0.005 . . . . . . . 7 C C2 . 51869 1 152 . 1 . 1 7 7 C C2' C 13 76.210 0.012 . . . . . . . 7 C C2' . 51869 1 153 . 1 . 1 7 7 C C3' C 13 71.606 0.078 . . . . . . . 7 C C3' . 51869 1 154 . 1 . 1 7 7 C C4 C 13 160.000 0.005 . . . . . . . 7 C C4 . 51869 1 155 . 1 . 1 7 7 C C4' C 13 82.948 0.036 . . . . . . . 7 C C4' . 51869 1 156 . 1 . 1 7 7 C C5 C 13 98.724 0.032 . . . . . . . 7 C C5 . 51869 1 157 . 1 . 1 7 7 C C5' C 13 63.630 0.027 . . . . . . . 7 C C5' . 51869 1 158 . 1 . 1 7 7 C C6 C 13 142.475 0.018 . . . . . . . 7 C C6 . 51869 1 159 . 1 . 1 7 7 C N1 N 15 152.040 0.044 . . . . . . . 7 C N1 . 51869 1 160 . 1 . 1 7 7 C N3 N 15 140.906 0.028 . . . . . . . 7 C N3 . 51869 1 161 . 1 . 1 7 7 C N4 N 15 114.449 0.072 . . . . . . . 7 C N4 . 51869 1 162 . 1 . 1 7 7 C P P 31 -0.347 0.008 . . . . . . . 7 C P . 51869 1 163 . 1 . 1 8 8 G H1 H 1 11.512 0.004 . . . . . . . 8 G H1 . 51869 1 164 . 1 . 1 8 8 G H1' H 1 5.560 0.013 . . . . . . . 8 G H1' . 51869 1 165 . 1 . 1 8 8 G H2' H 1 4.478 0.016 . . . . . . . 8 G H2' . 51869 1 166 . 1 . 1 8 8 G H3' H 1 4.758 0.012 . . . . . . . 8 G H3' . 51869 1 167 . 1 . 1 8 8 G H4' H 1 4.387 0.006 . . . . . . . 8 G H4' . 51869 1 168 . 1 . 1 8 8 G H5' H 1 4.404 0.006 . . . . . . . 8 G H5' . 51869 1 169 . 1 . 1 8 8 G H5'' H 1 4.156 0.003 . . . . . . . 8 G H5'' . 51869 1 170 . 1 . 1 8 8 G H8 H 1 7.695 0.000 . . . . . . . 8 G H8 . 51869 1 171 . 1 . 1 8 8 G H21 H 1 8.578 0.000 . . . . . . . 8 G H21 . 51869 1 172 . 1 . 1 8 8 G C1' C 13 94.840 0.120 . . . . . . . 8 G C1' . 51869 1 173 . 1 . 1 8 8 G C2 C 13 156.655 0.006 . . . . . . . 8 G C2 . 51869 1 174 . 1 . 1 8 8 G C2' C 13 75.931 0.059 . . . . . . . 8 G C2' . 51869 1 175 . 1 . 1 8 8 G C3' C 13 71.291 0.065 . . . . . . . 8 G C3' . 51869 1 176 . 1 . 1 8 8 G C4 C 13 153.456 0.000 . . . . . . . 8 G C4 . 51869 1 177 . 1 . 1 8 8 G C4' C 13 82.465 0.081 . . . . . . . 8 G C4' . 51869 1 178 . 1 . 1 8 8 G C5' C 13 64.326 0.023 . . . . . . . 8 G C5' . 51869 1 179 . 1 . 1 8 8 G C6 C 13 161.740 0.001 . . . . . . . 8 G C6 . 51869 1 180 . 1 . 1 8 8 G C8 C 13 137.493 0.003 . . . . . . . 8 G C8 . 51869 1 181 . 1 . 1 8 8 G N1 N 15 148.995 0.033 . . . . . . . 8 G N1 . 51869 1 182 . 1 . 1 8 8 G N2 N 15 74.498 0.043 . . . . . . . 8 G N2 . 51869 1 183 . 1 . 1 8 8 G N3 N 15 165.848 0.029 . . . . . . . 8 G N3 . 51869 1 184 . 1 . 1 8 8 G N7 N 15 233.870 0.000 . . . . . . . 8 G N7 . 51869 1 185 . 1 . 1 8 8 G N9 N 15 172.640 0.000 . . . . . . . 8 G N9 . 51869 1 186 . 1 . 1 8 8 G P P 31 1.812 0.007 . . . . . . . 8 G P . 51869 1 187 . 1 . 1 9 9 C H1' H 1 5.249 0.012 . . . . . . . 9 C H1' . 51869 1 188 . 1 . 1 9 9 C H2' H 1 4.479 0.009 . . . . . . . 9 C H2' . 51869 1 189 . 1 . 1 9 9 C H3' H 1 4.234 0.004 . . . . . . . 9 C H3' . 51869 1 190 . 1 . 1 9 9 C H4' H 1 4.221 0.011 . . . . . . . 9 C H4' . 51869 1 191 . 1 . 1 9 9 C H5 H 1 5.762 0.004 . . . . . . . 9 C H5 . 51869 1 192 . 1 . 1 9 9 C H5' H 1 4.283 0.008 . . . . . . . 9 C H5' . 51869 1 193 . 1 . 1 9 9 C H5'' H 1 3.891 0.003 . . . . . . . 9 C H5'' . 51869 1 194 . 1 . 1 9 9 C H6 H 1 7.841 0.000 . . . . . . . 9 C H6 . 51869 1 195 . 1 . 1 9 9 C H41 H 1 7.414 0.000 . . . . . . . 9 C H41 . 51869 1 196 . 1 . 1 9 9 C H42 H 1 6.729 0.000 . . . . . . . 9 C H42 . 51869 1 197 . 1 . 1 9 9 C C1' C 13 94.551 0.030 . . . . . . . 9 C C1' . 51869 1 198 . 1 . 1 9 9 C C2 C 13 159.100 0.006 . . . . . . . 9 C C2 . 51869 1 199 . 1 . 1 9 9 C C2' C 13 75.184 0.001 . . . . . . . 9 C C2' . 51869 1 200 . 1 . 1 9 9 C C3' C 13 71.205 0.005 . . . . . . . 9 C C3' . 51869 1 201 . 1 . 1 9 9 C C4 C 13 168.343 0.013 . . . . . . . 9 C C4 . 51869 1 202 . 1 . 1 9 9 C C4' C 13 82.704 0.017 . . . . . . . 9 C C4' . 51869 1 203 . 1 . 1 9 9 C C5 C 13 97.987 0.026 . . . . . . . 9 C C5 . 51869 1 204 . 1 . 1 9 9 C C5' C 13 63.417 0.014 . . . . . . . 9 C C5' . 51869 1 205 . 1 . 1 9 9 C C6 C 13 143.222 0.006 . . . . . . . 9 C C6 . 51869 1 206 . 1 . 1 9 9 C N1 N 15 152.644 0.000 . . . . . . . 9 C N1 . 51869 1 207 . 1 . 1 9 9 C N3 N 15 196.056 0.000 . . . . . . . 9 C N3 . 51869 1 208 . 1 . 1 9 9 C N4 N 15 95.259 0.018 . . . . . . . 9 C N4 . 51869 1 209 . 1 . 1 9 9 C P P 31 0.679 0.007 . . . . . . . 9 C P . 51869 1 210 . 1 . 1 10 10 A H1' H 1 6.131 0.015 . . . . . . . 10 A H1' . 51869 1 211 . 1 . 1 10 10 A H2' H 1 3.918 0.001 . . . . . . . 10 A H2' . 51869 1 212 . 1 . 1 10 10 A H3' H 1 5.016 0.014 . . . . . . . 10 A H3' . 51869 1 213 . 1 . 1 10 10 A H4' H 1 4.356 0.010 . . . . . . . 10 A H4' . 51869 1 214 . 1 . 1 10 10 A H5' H 1 4.299 0.002 . . . . . . . 10 A H5' . 51869 1 215 . 1 . 1 10 10 A H8 H 1 7.987 0.001 . . . . . . . 10 A H8 . 51869 1 216 . 1 . 1 10 10 A C1' C 13 93.456 0.072 . . . . . . . 10 A C1' . 51869 1 217 . 1 . 1 10 10 A C2' C 13 77.781 0.014 . . . . . . . 10 A C2' . 51869 1 218 . 1 . 1 10 10 A C3' C 13 72.684 0.038 . . . . . . . 10 A C3' . 51869 1 219 . 1 . 1 10 10 A C4 C 13 149.794 0.000 . . . . . . . 10 A C4 . 51869 1 220 . 1 . 1 10 10 A C4' C 13 83.042 0.016 . . . . . . . 10 A C4' . 51869 1 221 . 1 . 1 10 10 A C5' C 13 64.100 0.005 . . . . . . . 10 A C5' . 51869 1 222 . 1 . 1 10 10 A C6 C 13 156.311 0.023 . . . . . . . 10 A C6 . 51869 1 223 . 1 . 1 10 10 A C8 C 13 139.740 0.001 . . . . . . . 10 A C8 . 51869 1 224 . 1 . 1 10 10 A N6 N 15 80.662 0.000 . . . . . . . 10 A N6 . 51869 1 225 . 1 . 1 10 10 A N7 N 15 226.145 0.000 . . . . . . . 10 A N7 . 51869 1 226 . 1 . 1 10 10 A N9 N 15 170.910 0.000 . . . . . . . 10 A N9 . 51869 1 227 . 1 . 1 10 10 A P P 31 -1.685 0.008 . . . . . . . 10 A P . 51869 1 228 . 1 . 1 11 11 G H1 H 1 13.342 0.003 . . . . . . . 11 G H1 . 51869 1 229 . 1 . 1 11 11 G H1' H 1 5.697 0.008 . . . . . . . 11 G H1' . 51869 1 230 . 1 . 1 11 11 G H2' H 1 5.013 0.002 . . . . . . . 11 G H2' . 51869 1 231 . 1 . 1 11 11 G H3' H 1 4.908 0.004 . . . . . . . 11 G H3' . 51869 1 232 . 1 . 1 11 11 G H4' H 1 5.060 0.001 . . . . . . . 11 G H4' . 51869 1 233 . 1 . 1 11 11 G H5' H 1 4.406 0.003 . . . . . . . 11 G H5' . 51869 1 234 . 1 . 1 11 11 G H5'' H 1 3.934 0.029 . . . . . . . 11 G H5'' . 51869 1 235 . 1 . 1 11 11 G H8 H 1 7.931 0.011 . . . . . . . 11 G H8 . 51869 1 236 . 1 . 1 11 11 G H21 H 1 8.600 0.027 . . . . . . . 11 G H21 . 51869 1 237 . 1 . 1 11 11 G H22 H 1 7.279 0.020 . . . . . . . 11 G H22 . 51869 1 238 . 1 . 1 11 11 G C1' C 13 89.397 0.054 . . . . . . . 11 G C1' . 51869 1 239 . 1 . 1 11 11 G C2 C 13 157.233 0.023 . . . . . . . 11 G C2 . 51869 1 240 . 1 . 1 11 11 G C2' C 13 75.530 0.060 . . . . . . . 11 G C2' . 51869 1 241 . 1 . 1 11 11 G C3' C 13 79.956 0.059 . . . . . . . 11 G C3' . 51869 1 242 . 1 . 1 11 11 G C4 C 13 154.559 0.000 . . . . . . . 11 G C4 . 51869 1 243 . 1 . 1 11 11 G C4' C 13 79.980 0.000 . . . . . . . 11 G C4' . 51869 1 244 . 1 . 1 11 11 G C5' C 13 69.287 0.090 . . . . . . . 11 G C5' . 51869 1 245 . 1 . 1 11 11 G C6 C 13 162.190 0.000 . . . . . . . 11 G C6 . 51869 1 246 . 1 . 1 11 11 G C8 C 13 136.515 0.007 . . . . . . . 11 G C8 . 51869 1 247 . 1 . 1 11 11 G N1 N 15 147.855 0.020 . . . . . . . 11 G N1 . 51869 1 248 . 1 . 1 11 11 G N2 N 15 80.619 0.045 . . . . . . . 11 G N2 . 51869 1 249 . 1 . 1 11 11 G N3 N 15 167.710 0.118 . . . . . . . 11 G N3 . 51869 1 250 . 1 . 1 11 11 G N7 N 15 231.352 0.015 . . . . . . . 11 G N7 . 51869 1 251 . 1 . 1 11 11 G N9 N 15 170.133 0.000 . . . . . . . 11 G N9 . 51869 1 252 . 1 . 1 11 11 G P P 31 -0.210 0.000 . . . . . . . 11 G P . 51869 1 253 . 1 . 1 12 12 U H1' H 1 5.823 0.028 . . . . . . . 12 U H1' . 51869 1 254 . 1 . 1 12 12 U H2' H 1 4.536 0.010 . . . . . . . 12 U H2' . 51869 1 255 . 1 . 1 12 12 U H3' H 1 4.486 0.004 . . . . . . . 12 U H3' . 51869 1 256 . 1 . 1 12 12 U H4' H 1 4.549 0.000 . . . . . . . 12 U H4' . 51869 1 257 . 1 . 1 12 12 U H5 H 1 5.762 0.000 . . . . . . . 12 U H5 . 51869 1 258 . 1 . 1 12 12 U H5' H 1 4.453 0.018 . . . . . . . 12 U H5' . 51869 1 259 . 1 . 1 12 12 U H6 H 1 7.546 0.000 . . . . . . . 12 U H6 . 51869 1 260 . 1 . 1 12 12 U C1' C 13 91.546 0.157 . . . . . . . 12 U C1' . 51869 1 261 . 1 . 1 12 12 U C2' C 13 74.955 0.084 . . . . . . . 12 U C2' . 51869 1 262 . 1 . 1 12 12 U C3' C 13 76.575 0.022 . . . . . . . 12 U C3' . 51869 1 263 . 1 . 1 12 12 U C4 C 13 168.232 0.000 . . . . . . . 12 U C4 . 51869 1 264 . 1 . 1 12 12 U C4' C 13 83.758 0.027 . . . . . . . 12 U C4' . 51869 1 265 . 1 . 1 12 12 U C5 C 13 104.964 0.216 . . . . . . . 12 U C5 . 51869 1 266 . 1 . 1 12 12 U C5' C 13 68.812 0.074 . . . . . . . 12 U C5' . 51869 1 267 . 1 . 1 12 12 U C6 C 13 144.126 0.007 . . . . . . . 12 U C6 . 51869 1 268 . 1 . 1 13 13 A H1' H 1 5.920 0.005 . . . . . . . 13 A H1' . 51869 1 269 . 1 . 1 13 13 A H2 H 1 7.795 0.006 . . . . . . . 13 A H2 . 51869 1 270 . 1 . 1 13 13 A H8 H 1 8.389 0.001 . . . . . . . 13 A H8 . 51869 1 271 . 1 . 1 13 13 A H61 H 1 6.417 0.000 . . . . . . . 13 A H61 . 51869 1 272 . 1 . 1 13 13 A H62 H 1 5.809 0.000 . . . . . . . 13 A H62 . 51869 1 273 . 1 . 1 13 13 A C1' C 13 92.892 0.035 . . . . . . . 13 A C1' . 51869 1 274 . 1 . 1 13 13 A C2 C 13 154.187 0.000 . . . . . . . 13 A C2 . 51869 1 275 . 1 . 1 13 13 A C4 C 13 149.722 0.000 . . . . . . . 13 A C4 . 51869 1 276 . 1 . 1 13 13 A C6 C 13 156.387 0.046 . . . . . . . 13 A C6 . 51869 1 277 . 1 . 1 13 13 A C8 C 13 141.268 0.005 . . . . . . . 13 A C8 . 51869 1 278 . 1 . 1 13 13 A N1 N 15 225.386 0.000 . . . . . . . 13 A N1 . 51869 1 279 . 1 . 1 13 13 A N3 N 15 216.598 0.000 . . . . . . . 13 A N3 . 51869 1 280 . 1 . 1 13 13 A N6 N 15 80.887 0.031 . . . . . . . 13 A N6 . 51869 1 281 . 1 . 1 13 13 A N7 N 15 232.146 0.000 . . . . . . . 13 A N7 . 51869 1 282 . 1 . 1 13 13 A N9 N 15 169.456 0.000 . . . . . . . 13 A N9 . 51869 1 283 . 1 . 1 13 13 A P P 31 -0.764 0.002 . . . . . . . 13 A P . 51869 1 284 . 1 . 1 14 14 A H1' H 1 5.880 0.009 . . . . . . . 14 A H1' . 51869 1 285 . 1 . 1 14 14 A H2 H 1 7.937 0.002 . . . . . . . 14 A H2 . 51869 1 286 . 1 . 1 14 14 A H2' H 1 4.855 0.000 . . . . . . . 14 A H2' . 51869 1 287 . 1 . 1 14 14 A H3' H 1 4.585 0.006 . . . . . . . 14 A H3' . 51869 1 288 . 1 . 1 14 14 A H4' H 1 4.550 0.002 . . . . . . . 14 A H4' . 51869 1 289 . 1 . 1 14 14 A H5' H 1 4.232 0.006 . . . . . . . 14 A H5' . 51869 1 290 . 1 . 1 14 14 A H8 H 1 7.950 0.000 . . . . . . . 14 A H8 . 51869 1 291 . 1 . 1 14 14 A H61 H 1 7.337 0.000 . . . . . . . 14 A H61 . 51869 1 292 . 1 . 1 14 14 A C1' C 13 92.804 0.020 . . . . . . . 14 A C1' . 51869 1 293 . 1 . 1 14 14 A C2 C 13 154.041 0.000 . . . . . . . 14 A C2 . 51869 1 294 . 1 . 1 14 14 A C2' C 13 75.626 0.027 . . . . . . . 14 A C2' . 51869 1 295 . 1 . 1 14 14 A C3' C 13 72.576 0.000 . . . . . . . 14 A C3' . 51869 1 296 . 1 . 1 14 14 A C4 C 13 148.619 0.000 . . . . . . . 14 A C4 . 51869 1 297 . 1 . 1 14 14 A C4' C 13 82.137 0.012 . . . . . . . 14 A C4' . 51869 1 298 . 1 . 1 14 14 A C5 C 13 121.222 0.000 . . . . . . . 14 A C5 . 51869 1 299 . 1 . 1 14 14 A C5' C 13 64.782 0.035 . . . . . . . 14 A C5' . 51869 1 300 . 1 . 1 14 14 A C6 C 13 158.258 0.013 . . . . . . . 14 A C6 . 51869 1 301 . 1 . 1 14 14 A C8 C 13 138.755 0.008 . . . . . . . 14 A C8 . 51869 1 302 . 1 . 1 14 14 A N1 N 15 229.424 0.325 . . . . . . . 14 A N1 . 51869 1 303 . 1 . 1 14 14 A N3 N 15 213.483 0.000 . . . . . . . 14 A N3 . 51869 1 304 . 1 . 1 14 14 A N6 N 15 83.795 0.000 . . . . . . . 14 A N6 . 51869 1 305 . 1 . 1 14 14 A P P 31 -0.780 0.006 . . . . . . . 14 A P . 51869 1 306 . 1 . 1 15 15 C H1' H 1 5.138 0.014 . . . . . . . 15 C H1' . 51869 1 307 . 1 . 1 15 15 C H2' H 1 4.370 0.003 . . . . . . . 15 C H2' . 51869 1 308 . 1 . 1 15 15 C H3' H 1 4.280 0.004 . . . . . . . 15 C H3' . 51869 1 309 . 1 . 1 15 15 C H4' H 1 4.511 0.007 . . . . . . . 15 C H4' . 51869 1 310 . 1 . 1 15 15 C H5 H 1 5.405 0.013 . . . . . . . 15 C H5 . 51869 1 311 . 1 . 1 15 15 C H5' H 1 4.439 0.007 . . . . . . . 15 C H5' . 51869 1 312 . 1 . 1 15 15 C H5'' H 1 4.049 0.008 . . . . . . . 15 C H5'' . 51869 1 313 . 1 . 1 15 15 C H6 H 1 7.120 0.000 . . . . . . . 15 C H6 . 51869 1 314 . 1 . 1 15 15 C H41 H 1 8.915 0.001 . . . . . . . 15 C H41 . 51869 1 315 . 1 . 1 15 15 C H42 H 1 6.797 0.002 . . . . . . . 15 C H42 . 51869 1 316 . 1 . 1 15 15 C C1' C 13 94.113 0.042 . . . . . . . 15 C C1' . 51869 1 317 . 1 . 1 15 15 C C2 C 13 158.089 0.001 . . . . . . . 15 C C2 . 51869 1 318 . 1 . 1 15 15 C C2' C 13 75.536 0.004 . . . . . . . 15 C C2' . 51869 1 319 . 1 . 1 15 15 C C3' C 13 72.903 0.051 . . . . . . . 15 C C3' . 51869 1 320 . 1 . 1 15 15 C C4 C 13 168.664 0.013 . . . . . . . 15 C C4 . 51869 1 321 . 1 . 1 15 15 C C4' C 13 82.045 0.033 . . . . . . . 15 C C4' . 51869 1 322 . 1 . 1 15 15 C C5 C 13 97.868 0.008 . . . . . . . 15 C C5 . 51869 1 323 . 1 . 1 15 15 C C5' C 13 65.400 0.029 . . . . . . . 15 C C5' . 51869 1 324 . 1 . 1 15 15 C C6 C 13 139.802 0.005 . . . . . . . 15 C C6 . 51869 1 325 . 1 . 1 15 15 C N1 N 15 150.026 0.000 . . . . . . . 15 C N1 . 51869 1 326 . 1 . 1 15 15 C N3 N 15 201.408 0.000 . . . . . . . 15 C N3 . 51869 1 327 . 1 . 1 15 15 C N4 N 15 96.703 0.030 . . . . . . . 15 C N4 . 51869 1 328 . 1 . 1 15 15 C P P 31 -1.411 0.001 . . . . . . . 15 C P . 51869 1 329 . 1 . 1 16 16 C H1' H 1 5.933 0.010 . . . . . . . 16 C H1' . 51869 1 330 . 1 . 1 16 16 C H2' H 1 4.818 0.004 . . . . . . . 16 C H2' . 51869 1 331 . 1 . 1 16 16 C H3' H 1 4.606 0.002 . . . . . . . 16 C H3' . 51869 1 332 . 1 . 1 16 16 C H4' H 1 4.690 0.009 . . . . . . . 16 C H4' . 51869 1 333 . 1 . 1 16 16 C H5 H 1 5.386 0.013 . . . . . . . 16 C H5 . 51869 1 334 . 1 . 1 16 16 C H5' H 1 4.787 0.007 . . . . . . . 16 C H5' . 51869 1 335 . 1 . 1 16 16 C H5'' H 1 4.197 0.008 . . . . . . . 16 C H5'' . 51869 1 336 . 1 . 1 16 16 C H6 H 1 7.812 0.003 . . . . . . . 16 C H6 . 51869 1 337 . 1 . 1 16 16 C H41 H 1 8.136 0.000 . . . . . . . 16 C H41 . 51869 1 338 . 1 . 1 16 16 C H42 H 1 6.479 0.002 . . . . . . . 16 C H42 . 51869 1 339 . 1 . 1 16 16 C C1' C 13 94.674 0.040 . . . . . . . 16 C C1' . 51869 1 340 . 1 . 1 16 16 C C2 C 13 158.617 0.000 . . . . . . . 16 C C2 . 51869 1 341 . 1 . 1 16 16 C C2' C 13 74.470 0.005 . . . . . . . 16 C C2' . 51869 1 342 . 1 . 1 16 16 C C3' C 13 72.031 0.009 . . . . . . . 16 C C3' . 51869 1 343 . 1 . 1 16 16 C C4 C 13 168.882 0.014 . . . . . . . 16 C C4 . 51869 1 344 . 1 . 1 16 16 C C4' C 13 82.491 0.030 . . . . . . . 16 C C4' . 51869 1 345 . 1 . 1 16 16 C C5 C 13 97.398 0.014 . . . . . . . 16 C C5 . 51869 1 346 . 1 . 1 16 16 C C5' C 13 64.341 0.018 . . . . . . . 16 C C5' . 51869 1 347 . 1 . 1 16 16 C C6 C 13 141.925 0.077 . . . . . . . 16 C C6 . 51869 1 348 . 1 . 1 16 16 C N1 N 15 152.171 0.000 . . . . . . . 16 C N1 . 51869 1 349 . 1 . 1 16 16 C N3 N 15 197.861 0.362 . . . . . . . 16 C N3 . 51869 1 350 . 1 . 1 16 16 C N4 N 15 95.368 0.017 . . . . . . . 16 C N4 . 51869 1 351 . 1 . 1 16 16 C P P 31 -1.204 0.004 . . . . . . . 16 C P . 51869 1 352 . 1 . 1 17 17 C H1' H 1 5.650 0.008 . . . . . . . 17 C H1' . 51869 1 353 . 1 . 1 17 17 C H2' H 1 4.542 0.004 . . . . . . . 17 C H2' . 51869 1 354 . 1 . 1 17 17 C H3' H 1 4.535 0.005 . . . . . . . 17 C H3' . 51869 1 355 . 1 . 1 17 17 C H4' H 1 4.297 0.009 . . . . . . . 17 C H4' . 51869 1 356 . 1 . 1 17 17 C H5 H 1 5.401 0.000 . . . . . . . 17 C H5 . 51869 1 357 . 1 . 1 17 17 C H5' H 1 4.691 0.007 . . . . . . . 17 C H5' . 51869 1 358 . 1 . 1 17 17 C H5'' H 1 4.074 0.008 . . . . . . . 17 C H5'' . 51869 1 359 . 1 . 1 17 17 C H6 H 1 8.127 0.000 . . . . . . . 17 C H6 . 51869 1 360 . 1 . 1 17 17 C H41 H 1 8.678 0.001 . . . . . . . 17 C H41 . 51869 1 361 . 1 . 1 17 17 C H42 H 1 6.741 0.002 . . . . . . . 17 C H42 . 51869 1 362 . 1 . 1 17 17 C C1' C 13 93.994 0.038 . . . . . . . 17 C C1' . 51869 1 363 . 1 . 1 17 17 C C2 C 13 158.954 0.001 . . . . . . . 17 C C2 . 51869 1 364 . 1 . 1 17 17 C C2' C 13 73.896 0.020 . . . . . . . 17 C C2' . 51869 1 365 . 1 . 1 17 17 C C3' C 13 71.755 0.003 . . . . . . . 17 C C3' . 51869 1 366 . 1 . 1 17 17 C C4 C 13 168.785 0.024 . . . . . . . 17 C C4 . 51869 1 367 . 1 . 1 17 17 C C4' C 13 81.797 0.029 . . . . . . . 17 C C4' . 51869 1 368 . 1 . 1 17 17 C C5 C 13 97.085 0.012 . . . . . . . 17 C C5 . 51869 1 369 . 1 . 1 17 17 C C5' C 13 64.317 0.024 . . . . . . . 17 C C5' . 51869 1 370 . 1 . 1 17 17 C C6 C 13 142.552 0.012 . . . . . . . 17 C C6 . 51869 1 371 . 1 . 1 17 17 C N1 N 15 152.238 0.000 . . . . . . . 17 C N1 . 51869 1 372 . 1 . 1 17 17 C N3 N 15 197.259 0.047 . . . . . . . 17 C N3 . 51869 1 373 . 1 . 1 17 17 C N4 N 15 97.300 0.034 . . . . . . . 17 C N4 . 51869 1 374 . 1 . 1 17 17 C P P 31 -0.804 0.007 . . . . . . . 17 C P . 51869 1 375 . 1 . 1 18 18 C H1' H 1 5.168 0.009 . . . . . . . 18 C H1' . 51869 1 376 . 1 . 1 18 18 C H2' H 1 4.778 0.010 . . . . . . . 18 C H2' . 51869 1 377 . 1 . 1 18 18 C H3' H 1 4.503 0.007 . . . . . . . 18 C H3' . 51869 1 378 . 1 . 1 18 18 C H4' H 1 3.678 0.008 . . . . . . . 18 C H4' . 51869 1 379 . 1 . 1 18 18 C H5 H 1 5.397 0.000 . . . . . . . 18 C H5 . 51869 1 380 . 1 . 1 18 18 C H5' H 1 4.351 0.010 . . . . . . . 18 C H5' . 51869 1 381 . 1 . 1 18 18 C H5'' H 1 3.894 0.009 . . . . . . . 18 C H5'' . 51869 1 382 . 1 . 1 18 18 C H6 H 1 7.739 0.000 . . . . . . . 18 C H6 . 51869 1 383 . 1 . 1 18 18 C H41 H 1 8.318 0.001 . . . . . . . 18 C H41 . 51869 1 384 . 1 . 1 18 18 C H42 H 1 6.685 0.003 . . . . . . . 18 C H42 . 51869 1 385 . 1 . 1 18 18 C C1' C 13 93.972 0.039 . . . . . . . 18 C C1' . 51869 1 386 . 1 . 1 18 18 C C2 C 13 158.686 0.000 . . . . . . . 18 C C2 . 51869 1 387 . 1 . 1 18 18 C C2' C 13 74.981 0.027 . . . . . . . 18 C C2' . 51869 1 388 . 1 . 1 18 18 C C3' C 13 72.330 0.016 . . . . . . . 18 C C3' . 51869 1 389 . 1 . 1 18 18 C C4 C 13 168.863 0.002 . . . . . . . 18 C C4 . 51869 1 390 . 1 . 1 18 18 C C4' C 13 81.283 0.037 . . . . . . . 18 C C4' . 51869 1 391 . 1 . 1 18 18 C C5 C 13 97.618 0.013 . . . . . . . 18 C C5 . 51869 1 392 . 1 . 1 18 18 C C5' C 13 63.859 0.024 . . . . . . . 18 C C5' . 51869 1 393 . 1 . 1 18 18 C C6 C 13 141.067 0.008 . . . . . . . 18 C C6 . 51869 1 394 . 1 . 1 18 18 C N1 N 15 151.364 0.000 . . . . . . . 18 C N1 . 51869 1 395 . 1 . 1 18 18 C N3 N 15 196.111 0.072 . . . . . . . 18 C N3 . 51869 1 396 . 1 . 1 18 18 C N4 N 15 97.372 0.028 . . . . . . . 18 C N4 . 51869 1 397 . 1 . 1 18 18 C P P 31 -0.788 0.001 . . . . . . . 18 C P . 51869 1 398 . 1 . 1 19 19 A H1' H 1 5.962 0.009 . . . . . . . 19 A H1' . 51869 1 399 . 1 . 1 19 19 A H2 H 1 6.935 0.000 . . . . . . . 19 A H2 . 51869 1 400 . 1 . 1 19 19 A H2' H 1 4.639 0.002 . . . . . . . 19 A H2' . 51869 1 401 . 1 . 1 19 19 A H3' H 1 4.422 0.002 . . . . . . . 19 A H3' . 51869 1 402 . 1 . 1 19 19 A H4' H 1 4.051 0.001 . . . . . . . 19 A H4' . 51869 1 403 . 1 . 1 19 19 A H5' H 1 4.296 0.002 . . . . . . . 19 A H5' . 51869 1 404 . 1 . 1 19 19 A H5'' H 1 3.832 0.000 . . . . . . . 19 A H5'' . 51869 1 405 . 1 . 1 19 19 A H8 H 1 7.937 0.002 . . . . . . . 19 A H8 . 51869 1 406 . 1 . 1 19 19 A H61 H 1 7.013 0.000 . . . . . . . 19 A H61 . 51869 1 407 . 1 . 1 19 19 A C1' C 13 93.726 0.043 . . . . . . . 19 A C1' . 51869 1 408 . 1 . 1 19 19 A C2 C 13 152.373 0.000 . . . . . . . 19 A C2 . 51869 1 409 . 1 . 1 19 19 A C2' C 13 75.150 0.047 . . . . . . . 19 A C2' . 51869 1 410 . 1 . 1 19 19 A C3' C 13 73.306 0.006 . . . . . . . 19 A C3' . 51869 1 411 . 1 . 1 19 19 A C4 C 13 148.791 0.000 . . . . . . . 19 A C4 . 51869 1 412 . 1 . 1 19 19 A C4' C 13 81.865 0.019 . . . . . . . 19 A C4' . 51869 1 413 . 1 . 1 19 19 A C5 C 13 121.949 0.000 . . . . . . . 19 A C5 . 51869 1 414 . 1 . 1 19 19 A C5' C 13 65.294 0.022 . . . . . . . 19 A C5' . 51869 1 415 . 1 . 1 19 19 A C6 C 13 157.725 0.018 . . . . . . . 19 A C6 . 51869 1 416 . 1 . 1 19 19 A C8 C 13 139.702 0.009 . . . . . . . 19 A C8 . 51869 1 417 . 1 . 1 19 19 A N1 N 15 221.122 0.000 . . . . . . . 19 A N1 . 51869 1 418 . 1 . 1 19 19 A N3 N 15 212.917 0.000 . . . . . . . 19 A N3 . 51869 1 419 . 1 . 1 19 19 A N6 N 15 82.229 0.000 . . . . . . . 19 A N6 . 51869 1 420 . 1 . 1 19 19 A N7 N 15 231.510 0.000 . . . . . . . 19 A N7 . 51869 1 421 . 1 . 1 19 19 A N9 N 15 170.316 0.000 . . . . . . . 19 A N9 . 51869 1 422 . 1 . 1 19 19 A P P 31 -1.911 0.001 . . . . . . . 19 A P . 51869 1 423 . 1 . 1 20 20 G H1 H 1 13.177 0.000 . . . . . . . 20 G H1 . 51869 1 424 . 1 . 1 20 20 G H1' H 1 5.922 0.011 . . . . . . . 20 G H1' . 51869 1 425 . 1 . 1 20 20 G H2' H 1 4.230 0.013 . . . . . . . 20 G H2' . 51869 1 426 . 1 . 1 20 20 G H3' H 1 4.421 0.180 . . . . . . . 20 G H3' . 51869 1 427 . 1 . 1 20 20 G H4' H 1 4.533 0.009 . . . . . . . 20 G H4' . 51869 1 428 . 1 . 1 20 20 G H5' H 1 4.515 0.007 . . . . . . . 20 G H5' . 51869 1 429 . 1 . 1 20 20 G H5'' H 1 3.999 0.005 . . . . . . . 20 G H5'' . 51869 1 430 . 1 . 1 20 20 G H8 H 1 7.426 0.001 . . . . . . . 20 G H8 . 51869 1 431 . 1 . 1 20 20 G H21 H 1 7.127 0.000 . . . . . . . 20 G H21 . 51869 1 432 . 1 . 1 20 20 G H22 H 1 6.345 0.000 . . . . . . . 20 G H22 . 51869 1 433 . 1 . 1 20 20 G C1' C 13 89.030 0.020 . . . . . . . 20 G C1' . 51869 1 434 . 1 . 1 20 20 G C2 C 13 156.983 0.027 . . . . . . . 20 G C2 . 51869 1 435 . 1 . 1 20 20 G C2' C 13 79.027 0.051 . . . . . . . 20 G C2' . 51869 1 436 . 1 . 1 20 20 G C3' C 13 80.247 0.046 . . . . . . . 20 G C3' . 51869 1 437 . 1 . 1 20 20 G C4 C 13 154.806 0.000 . . . . . . . 20 G C4 . 51869 1 438 . 1 . 1 20 20 G C4' C 13 87.501 0.074 . . . . . . . 20 G C4' . 51869 1 439 . 1 . 1 20 20 G C5' C 13 67.455 0.026 . . . . . . . 20 G C5' . 51869 1 440 . 1 . 1 20 20 G C6 C 13 162.294 0.008 . . . . . . . 20 G C6 . 51869 1 441 . 1 . 1 20 20 G C8 C 13 137.719 0.004 . . . . . . . 20 G C8 . 51869 1 442 . 1 . 1 20 20 G N1 N 15 148.296 0.004 . . . . . . . 20 G N1 . 51869 1 443 . 1 . 1 20 20 G N2 N 15 73.385 0.071 . . . . . . . 20 G N2 . 51869 1 444 . 1 . 1 20 20 G N3 N 15 169.518 0.000 . . . . . . . 20 G N3 . 51869 1 445 . 1 . 1 20 20 G N7 N 15 236.900 0.000 . . . . . . . 20 G N7 . 51869 1 446 . 1 . 1 20 20 G N9 N 15 168.705 0.000 . . . . . . . 20 G N9 . 51869 1 447 . 1 . 1 20 20 G P P 31 0.254 0.007 . . . . . . . 20 G P . 51869 1 448 . 1 . 1 21 21 U H1' H 1 5.443 0.021 . . . . . . . 21 U H1' . 51869 1 449 . 1 . 1 21 21 U H2' H 1 4.102 0.015 . . . . . . . 21 U H2' . 51869 1 450 . 1 . 1 21 21 U H3' H 1 4.601 0.012 . . . . . . . 21 U H3' . 51869 1 451 . 1 . 1 21 21 U H4' H 1 3.743 0.025 . . . . . . . 21 U H4' . 51869 1 452 . 1 . 1 21 21 U H5 H 1 6.237 0.000 . . . . . . . 21 U H5 . 51869 1 453 . 1 . 1 21 21 U H5' H 1 3.970 0.011 . . . . . . . 21 U H5' . 51869 1 454 . 1 . 1 21 21 U H5'' H 1 3.841 0.014 . . . . . . . 21 U H5'' . 51869 1 455 . 1 . 1 21 21 U H6 H 1 7.423 0.000 . . . . . . . 21 U H6 . 51869 1 456 . 1 . 1 21 21 U C1' C 13 89.195 0.045 . . . . . . . 21 U C1' . 51869 1 457 . 1 . 1 21 21 U C2 C 13 154.092 0.001 . . . . . . . 21 U C2 . 51869 1 458 . 1 . 1 21 21 U C2' C 13 77.138 0.068 . . . . . . . 21 U C2' . 51869 1 459 . 1 . 1 21 21 U C3' C 13 78.412 0.050 . . . . . . . 21 U C3' . 51869 1 460 . 1 . 1 21 21 U C4 C 13 169.151 0.000 . . . . . . . 21 U C4 . 51869 1 461 . 1 . 1 21 21 U C4' C 13 86.128 0.069 . . . . . . . 21 U C4' . 51869 1 462 . 1 . 1 21 21 U C5 C 13 106.407 0.036 . . . . . . . 21 U C5 . 51869 1 463 . 1 . 1 21 21 U C5' C 13 68.244 0.082 . . . . . . . 21 U C5' . 51869 1 464 . 1 . 1 21 21 U C6 C 13 142.971 0.009 . . . . . . . 21 U C6 . 51869 1 465 . 1 . 1 21 21 U N1 N 15 144.231 0.000 . . . . . . . 21 U N1 . 51869 1 466 . 1 . 1 21 21 U N3 N 15 158.805 0.000 . . . . . . . 21 U N3 . 51869 1 467 . 1 . 1 21 21 U P P 31 -0.847 0.009 . . . . . . . 21 U P . 51869 1 468 . 1 . 1 22 22 U H1' H 1 6.149 0.008 . . . . . . . 22 U H1' . 51869 1 469 . 1 . 1 22 22 U H2' H 1 4.399 0.013 . . . . . . . 22 U H2' . 51869 1 470 . 1 . 1 22 22 U H3' H 1 4.399 0.013 . . . . . . . 22 U H3' . 51869 1 471 . 1 . 1 22 22 U H4' H 1 4.697 0.007 . . . . . . . 22 U H4' . 51869 1 472 . 1 . 1 22 22 U H5 H 1 5.947 0.000 . . . . . . . 22 U H5 . 51869 1 473 . 1 . 1 22 22 U H5' H 1 4.252 0.009 . . . . . . . 22 U H5' . 51869 1 474 . 1 . 1 22 22 U H5'' H 1 4.071 0.019 . . . . . . . 22 U H5'' . 51869 1 475 . 1 . 1 22 22 U H6 H 1 7.929 0.000 . . . . . . . 22 U H6 . 51869 1 476 . 1 . 1 22 22 U C1' C 13 89.699 0.021 . . . . . . . 22 U C1' . 51869 1 477 . 1 . 1 22 22 U C2 C 13 154.709 0.001 . . . . . . . 22 U C2 . 51869 1 478 . 1 . 1 22 22 U C2' C 13 75.712 0.014 . . . . . . . 22 U C2' . 51869 1 479 . 1 . 1 22 22 U C3' C 13 77.490 0.058 . . . . . . . 22 U C3' . 51869 1 480 . 1 . 1 22 22 U C4 C 13 168.818 0.000 . . . . . . . 22 U C4 . 51869 1 481 . 1 . 1 22 22 U C4' C 13 85.307 0.048 . . . . . . . 22 U C4' . 51869 1 482 . 1 . 1 22 22 U C5 C 13 105.820 0.026 . . . . . . . 22 U C5 . 51869 1 483 . 1 . 1 22 22 U C5' C 13 68.053 0.037 . . . . . . . 22 U C5' . 51869 1 484 . 1 . 1 22 22 U C6 C 13 143.988 0.011 . . . . . . . 22 U C6 . 51869 1 485 . 1 . 1 22 22 U N1 N 15 143.617 0.000 . . . . . . . 22 U N1 . 51869 1 486 . 1 . 1 22 22 U N3 N 15 158.142 0.000 . . . . . . . 22 U N3 . 51869 1 487 . 1 . 1 22 22 U P P 31 -0.846 0.000 . . . . . . . 22 U P . 51869 1 488 . 1 . 1 23 23 A H1' H 1 6.606 0.001 . . . . . . . 23 A H1' . 51869 1 489 . 1 . 1 23 23 A H2 H 1 8.489 0.001 . . . . . . . 23 A H2 . 51869 1 490 . 1 . 1 23 23 A H2' H 1 4.854 0.001 . . . . . . . 23 A H2' . 51869 1 491 . 1 . 1 23 23 A H3' H 1 5.487 0.004 . . . . . . . 23 A H3' . 51869 1 492 . 1 . 1 23 23 A H4' H 1 4.349 0.001 . . . . . . . 23 A H4' . 51869 1 493 . 1 . 1 23 23 A H5' H 1 4.471 0.002 . . . . . . . 23 A H5' . 51869 1 494 . 1 . 1 23 23 A H5'' H 1 4.426 0.002 . . . . . . . 23 A H5'' . 51869 1 495 . 1 . 1 23 23 A H8 H 1 8.323 0.005 . . . . . . . 23 A H8 . 51869 1 496 . 1 . 1 23 23 A H62 H 1 6.651 0.000 . . . . . . . 23 A H62 . 51869 1 497 . 1 . 1 23 23 A C1' C 13 93.457 0.039 . . . . . . . 23 A C1' . 51869 1 498 . 1 . 1 23 23 A C2 C 13 156.933 0.000 . . . . . . . 23 A C2 . 51869 1 499 . 1 . 1 23 23 A C2' C 13 77.446 0.037 . . . . . . . 23 A C2' . 51869 1 500 . 1 . 1 23 23 A C3' C 13 74.657 0.001 . . . . . . . 23 A C3' . 51869 1 501 . 1 . 1 23 23 A C4 C 13 151.720 0.000 . . . . . . . 23 A C4 . 51869 1 502 . 1 . 1 23 23 A C4' C 13 84.310 0.034 . . . . . . . 23 A C4' . 51869 1 503 . 1 . 1 23 23 A C5' C 13 66.718 0.006 . . . . . . . 23 A C5' . 51869 1 504 . 1 . 1 23 23 A C6 C 13 157.460 0.011 . . . . . . . 23 A C6 . 51869 1 505 . 1 . 1 23 23 A C8 C 13 141.654 0.003 . . . . . . . 23 A C8 . 51869 1 506 . 1 . 1 23 23 A N1 N 15 223.262 0.000 . . . . . . . 23 A N1 . 51869 1 507 . 1 . 1 23 23 A N3 N 15 222.196 0.000 . . . . . . . 23 A N3 . 51869 1 508 . 1 . 1 23 23 A N6 N 15 76.675 0.052 . . . . . . . 23 A N6 . 51869 1 509 . 1 . 1 23 23 A N7 N 15 230.580 0.000 . . . . . . . 23 A N7 . 51869 1 510 . 1 . 1 23 23 A P P 31 -1.160 0.000 . . . . . . . 23 A P . 51869 1 511 . 1 . 1 24 24 A H1' H 1 6.048 0.010 . . . . . . . 24 A H1' . 51869 1 512 . 1 . 1 24 24 A H2 H 1 7.992 0.002 . . . . . . . 24 A H2 . 51869 1 513 . 1 . 1 24 24 A H2' H 1 4.543 0.000 . . . . . . . 24 A H2' . 51869 1 514 . 1 . 1 24 24 A H3' H 1 4.717 0.002 . . . . . . . 24 A H3' . 51869 1 515 . 1 . 1 24 24 A H4' H 1 4.575 0.006 . . . . . . . 24 A H4' . 51869 1 516 . 1 . 1 24 24 A H5' H 1 4.512 0.001 . . . . . . . 24 A H5' . 51869 1 517 . 1 . 1 24 24 A H5'' H 1 4.296 0.001 . . . . . . . 24 A H5'' . 51869 1 518 . 1 . 1 24 24 A H8 H 1 8.234 0.000 . . . . . . . 24 A H8 . 51869 1 519 . 1 . 1 24 24 A H61 H 1 6.778 0.000 . . . . . . . 24 A H61 . 51869 1 520 . 1 . 1 24 24 A C1' C 13 92.928 0.040 . . . . . . . 24 A C1' . 51869 1 521 . 1 . 1 24 24 A C2 C 13 154.538 0.000 . . . . . . . 24 A C2 . 51869 1 522 . 1 . 1 24 24 A C2' C 13 76.156 0.029 . . . . . . . 24 A C2' . 51869 1 523 . 1 . 1 24 24 A C3' C 13 72.950 0.003 . . . . . . . 24 A C3' . 51869 1 524 . 1 . 1 24 24 A C4 C 13 150.041 0.000 . . . . . . . 24 A C4 . 51869 1 525 . 1 . 1 24 24 A C4' C 13 82.140 0.022 . . . . . . . 24 A C4' . 51869 1 526 . 1 . 1 24 24 A C5' C 13 65.148 0.030 . . . . . . . 24 A C5' . 51869 1 527 . 1 . 1 24 24 A C6 C 13 157.590 0.010 . . . . . . . 24 A C6 . 51869 1 528 . 1 . 1 24 24 A C8 C 13 140.458 0.003 . . . . . . . 24 A C8 . 51869 1 529 . 1 . 1 24 24 A N1 N 15 225.190 0.000 . . . . . . . 24 A N1 . 51869 1 530 . 1 . 1 24 24 A N3 N 15 215.347 0.000 . . . . . . . 24 A N3 . 51869 1 531 . 1 . 1 24 24 A N6 N 15 82.147 0.000 . . . . . . . 24 A N6 . 51869 1 532 . 1 . 1 24 24 A N7 N 15 232.468 0.000 . . . . . . . 24 A N7 . 51869 1 533 . 1 . 1 24 24 A N9 N 15 170.736 0.000 . . . . . . . 24 A N9 . 51869 1 534 . 1 . 1 24 24 A P P 31 -0.709 0.001 . . . . . . . 24 A P . 51869 1 535 . 1 . 1 25 25 C H1' H 1 5.515 0.010 . . . . . . . 25 C H1' . 51869 1 536 . 1 . 1 25 25 C H2' H 1 4.406 0.009 . . . . . . . 25 C H2' . 51869 1 537 . 1 . 1 25 25 C H3' H 1 4.362 0.006 . . . . . . . 25 C H3' . 51869 1 538 . 1 . 1 25 25 C H4' H 1 4.367 0.009 . . . . . . . 25 C H4' . 51869 1 539 . 1 . 1 25 25 C H5 H 1 5.123 0.001 . . . . . . . 25 C H5 . 51869 1 540 . 1 . 1 25 25 C H5' H 1 4.499 0.007 . . . . . . . 25 C H5' . 51869 1 541 . 1 . 1 25 25 C H5'' H 1 4.146 0.006 . . . . . . . 25 C H5'' . 51869 1 542 . 1 . 1 25 25 C H6 H 1 7.402 0.000 . . . . . . . 25 C H6 . 51869 1 543 . 1 . 1 25 25 C H41 H 1 5.478 0.000 . . . . . . . 25 C H41 . 51869 1 544 . 1 . 1 25 25 C C1' C 13 93.131 0.015 . . . . . . . 25 C C1' . 51869 1 545 . 1 . 1 25 25 C C2 C 13 158.459 0.000 . . . . . . . 25 C C2 . 51869 1 546 . 1 . 1 25 25 C C2' C 13 76.162 0.016 . . . . . . . 25 C C2' . 51869 1 547 . 1 . 1 25 25 C C3' C 13 72.732 0.015 . . . . . . . 25 C C3' . 51869 1 548 . 1 . 1 25 25 C C4 C 13 167.166 0.008 . . . . . . . 25 C C4 . 51869 1 549 . 1 . 1 25 25 C C4' C 13 81.559 0.031 . . . . . . . 25 C C4' . 51869 1 550 . 1 . 1 25 25 C C5 C 13 97.177 0.016 . . . . . . . 25 C C5 . 51869 1 551 . 1 . 1 25 25 C C5' C 13 64.896 0.012 . . . . . . . 25 C C5' . 51869 1 552 . 1 . 1 25 25 C C6 C 13 140.855 0.009 . . . . . . . 25 C C6 . 51869 1 553 . 1 . 1 25 25 C N1 N 15 154.154 0.000 . . . . . . . 25 C N1 . 51869 1 554 . 1 . 1 25 25 C N3 N 15 203.138 0.000 . . . . . . . 25 C N3 . 51869 1 555 . 1 . 1 25 25 C N4 N 15 92.026 0.018 . . . . . . . 25 C N4 . 51869 1 556 . 1 . 1 25 25 C P P 31 -0.256 0.004 . . . . . . . 25 C P . 51869 1 557 . 1 . 1 26 26 A H1' H 1 5.444 0.012 . . . . . . . 26 A H1' . 51869 1 558 . 1 . 1 26 26 A H2 H 1 7.494 0.000 . . . . . . . 26 A H2 . 51869 1 559 . 1 . 1 26 26 A H2' H 1 4.804 0.002 . . . . . . . 26 A H2' . 51869 1 560 . 1 . 1 26 26 A H3' H 1 4.540 0.002 . . . . . . . 26 A H3' . 51869 1 561 . 1 . 1 26 26 A H4' H 1 4.474 0.011 . . . . . . . 26 A H4' . 51869 1 562 . 1 . 1 26 26 A H5' H 1 4.277 0.000 . . . . . . . 26 A H5' . 51869 1 563 . 1 . 1 26 26 A H8 H 1 7.866 0.000 . . . . . . . 26 A H8 . 51869 1 564 . 1 . 1 26 26 A H61 H 1 6.584 0.003 . . . . . . . 26 A H61 . 51869 1 565 . 1 . 1 26 26 A C1' C 13 94.811 0.040 . . . . . . . 26 A C1' . 51869 1 566 . 1 . 1 26 26 A C2 C 13 152.489 0.000 . . . . . . . 26 A C2 . 51869 1 567 . 1 . 1 26 26 A C2' C 13 75.047 0.023 . . . . . . . 26 A C2' . 51869 1 568 . 1 . 1 26 26 A C3' C 13 74.162 0.014 . . . . . . . 26 A C3' . 51869 1 569 . 1 . 1 26 26 A C4 C 13 149.225 0.000 . . . . . . . 26 A C4 . 51869 1 570 . 1 . 1 26 26 A C4' C 13 84.320 0.022 . . . . . . . 26 A C4' . 51869 1 571 . 1 . 1 26 26 A C5 C 13 122.014 0.000 . . . . . . . 26 A C5 . 51869 1 572 . 1 . 1 26 26 A C5' C 13 69.334 0.010 . . . . . . . 26 A C5' . 51869 1 573 . 1 . 1 26 26 A C6 C 13 156.004 0.011 . . . . . . . 26 A C6 . 51869 1 574 . 1 . 1 26 26 A C8 C 13 141.911 0.006 . . . . . . . 26 A C8 . 51869 1 575 . 1 . 1 26 26 A N1 N 15 220.135 0.000 . . . . . . . 26 A N1 . 51869 1 576 . 1 . 1 26 26 A N3 N 15 216.858 0.000 . . . . . . . 26 A N3 . 51869 1 577 . 1 . 1 26 26 A N6 N 15 79.541 0.041 . . . . . . . 26 A N6 . 51869 1 578 . 1 . 1 26 26 A N7 N 15 228.645 0.000 . . . . . . . 26 A N7 . 51869 1 579 . 1 . 1 26 26 A N9 N 15 168.866 0.000 . . . . . . . 26 A N9 . 51869 1 580 . 1 . 1 26 26 A P P 31 -1.243 0.009 . . . . . . . 26 A P . 51869 1 581 . 1 . 1 27 27 A H1' H 1 5.615 0.011 . . . . . . . 27 A H1' . 51869 1 582 . 1 . 1 27 27 A H2 H 1 7.407 0.003 . . . . . . . 27 A H2 . 51869 1 583 . 1 . 1 27 27 A H2' H 1 3.724 0.000 . . . . . . . 27 A H2' . 51869 1 584 . 1 . 1 27 27 A H3' H 1 4.766 0.001 . . . . . . . 27 A H3' . 51869 1 585 . 1 . 1 27 27 A H4' H 1 4.385 0.010 . . . . . . . 27 A H4' . 51869 1 586 . 1 . 1 27 27 A H5' H 1 4.571 0.001 . . . . . . . 27 A H5' . 51869 1 587 . 1 . 1 27 27 A H5'' H 1 4.113 0.003 . . . . . . . 27 A H5'' . 51869 1 588 . 1 . 1 27 27 A H8 H 1 7.735 0.000 . . . . . . . 27 A H8 . 51869 1 589 . 1 . 1 27 27 A H61 H 1 8.492 0.003 . . . . . . . 27 A H61 . 51869 1 590 . 1 . 1 27 27 A H62 H 1 6.450 0.000 . . . . . . . 27 A H62 . 51869 1 591 . 1 . 1 27 27 A C1' C 13 92.934 0.041 . . . . . . . 27 A C1' . 51869 1 592 . 1 . 1 27 27 A C2 C 13 155.258 0.000 . . . . . . . 27 A C2 . 51869 1 593 . 1 . 1 27 27 A C2' C 13 76.500 0.028 . . . . . . . 27 A C2' . 51869 1 594 . 1 . 1 27 27 A C3' C 13 73.082 0.003 . . . . . . . 27 A C3' . 51869 1 595 . 1 . 1 27 27 A C4 C 13 149.252 0.000 . . . . . . . 27 A C4 . 51869 1 596 . 1 . 1 27 27 A C4' C 13 82.347 0.056 . . . . . . . 27 A C4' . 51869 1 597 . 1 . 1 27 27 A C5' C 13 64.560 0.025 . . . . . . . 27 A C5' . 51869 1 598 . 1 . 1 27 27 A C6 C 13 157.777 0.005 . . . . . . . 27 A C6 . 51869 1 599 . 1 . 1 27 27 A C8 C 13 139.482 0.000 . . . . . . . 27 A C8 . 51869 1 600 . 1 . 1 27 27 A N1 N 15 227.034 0.086 . . . . . . . 27 A N1 . 51869 1 601 . 1 . 1 27 27 A N3 N 15 213.278 0.000 . . . . . . . 27 A N3 . 51869 1 602 . 1 . 1 27 27 A N6 N 15 84.342 0.050 . . . . . . . 27 A N6 . 51869 1 603 . 1 . 1 27 27 A N7 N 15 230.337 0.000 . . . . . . . 27 A N7 . 51869 1 604 . 1 . 1 27 27 A N9 N 15 171.161 0.000 . . . . . . . 27 A N9 . 51869 1 605 . 1 . 1 27 27 A P P 31 -1.621 0.000 . . . . . . . 27 A P . 51869 1 606 . 1 . 1 28 28 A H1' H 1 6.144 0.012 . . . . . . . 28 A H1' . 51869 1 607 . 1 . 1 28 28 A H2 H 1 7.768 0.001 . . . . . . . 28 A H2 . 51869 1 608 . 1 . 1 28 28 A H2' H 1 4.997 0.001 . . . . . . . 28 A H2' . 51869 1 609 . 1 . 1 28 28 A H8 H 1 8.204 0.000 . . . . . . . 28 A H8 . 51869 1 610 . 1 . 1 28 28 A H61 H 1 7.518 0.003 . . . . . . . 28 A H61 . 51869 1 611 . 1 . 1 28 28 A H62 H 1 6.989 0.009 . . . . . . . 28 A H62 . 51869 1 612 . 1 . 1 28 28 A C1' C 13 93.197 0.074 . . . . . . . 28 A C1' . 51869 1 613 . 1 . 1 28 28 A C2 C 13 154.405 0.000 . . . . . . . 28 A C2 . 51869 1 614 . 1 . 1 28 28 A C2' C 13 75.881 0.019 . . . . . . . 28 A C2' . 51869 1 615 . 1 . 1 28 28 A C4 C 13 150.652 0.000 . . . . . . . 28 A C4 . 51869 1 616 . 1 . 1 28 28 A C5 C 13 119.947 0.000 . . . . . . . 28 A C5 . 51869 1 617 . 1 . 1 28 28 A C6 C 13 156.821 0.005 . . . . . . . 28 A C6 . 51869 1 618 . 1 . 1 28 28 A C8 C 13 140.795 0.008 . . . . . . . 28 A C8 . 51869 1 619 . 1 . 1 28 28 A N1 N 15 222.239 0.031 . . . . . . . 28 A N1 . 51869 1 620 . 1 . 1 28 28 A N3 N 15 213.163 0.000 . . . . . . . 28 A N3 . 51869 1 621 . 1 . 1 28 28 A N6 N 15 85.610 0.030 . . . . . . . 28 A N6 . 51869 1 622 . 1 . 1 28 28 A N7 N 15 230.919 0.000 . . . . . . . 28 A N7 . 51869 1 623 . 1 . 1 29 29 A H1' H 1 5.983 0.001 . . . . . . . 29 A H1' . 51869 1 624 . 1 . 1 29 29 A H2 H 1 7.979 0.003 . . . . . . . 29 A H2 . 51869 1 625 . 1 . 1 29 29 A H2' H 1 4.765 0.000 . . . . . . . 29 A H2' . 51869 1 626 . 1 . 1 29 29 A H3' H 1 4.358 0.001 . . . . . . . 29 A H3' . 51869 1 627 . 1 . 1 29 29 A H8 H 1 8.094 0.000 . . . . . . . 29 A H8 . 51869 1 628 . 1 . 1 29 29 A H61 H 1 8.928 0.004 . . . . . . . 29 A H61 . 51869 1 629 . 1 . 1 29 29 A H62 H 1 6.128 0.006 . . . . . . . 29 A H62 . 51869 1 630 . 1 . 1 29 29 A C1' C 13 93.225 0.002 . . . . . . . 29 A C1' . 51869 1 631 . 1 . 1 29 29 A C2 C 13 154.541 0.000 . . . . . . . 29 A C2 . 51869 1 632 . 1 . 1 29 29 A C2' C 13 75.183 0.013 . . . . . . . 29 A C2' . 51869 1 633 . 1 . 1 29 29 A C3' C 13 73.780 0.035 . . . . . . . 29 A C3' . 51869 1 634 . 1 . 1 29 29 A C4 C 13 147.968 0.000 . . . . . . . 29 A C4 . 51869 1 635 . 1 . 1 29 29 A C5 C 13 120.992 0.000 . . . . . . . 29 A C5 . 51869 1 636 . 1 . 1 29 29 A C6 C 13 158.408 0.017 . . . . . . . 29 A C6 . 51869 1 637 . 1 . 1 29 29 A C8 C 13 140.162 0.003 . . . . . . . 29 A C8 . 51869 1 638 . 1 . 1 29 29 A N1 N 15 228.547 0.089 . . . . . . . 29 A N1 . 51869 1 639 . 1 . 1 29 29 A N3 N 15 211.111 0.000 . . . . . . . 29 A N3 . 51869 1 640 . 1 . 1 29 29 A N6 N 15 88.111 0.029 . . . . . . . 29 A N6 . 51869 1 641 . 1 . 1 29 29 A N7 N 15 230.510 0.000 . . . . . . . 29 A N7 . 51869 1 642 . 1 . 1 29 29 A N9 N 15 170.448 0.000 . . . . . . . 29 A N9 . 51869 1 643 . 1 . 1 29 29 A P P 31 -1.392 0.000 . . . . . . . 29 A P . 51869 1 644 . 1 . 1 30 30 C H1' H 1 5.195 0.010 . . . . . . . 30 C H1' . 51869 1 645 . 1 . 1 30 30 C H2' H 1 4.238 0.008 . . . . . . . 30 C H2' . 51869 1 646 . 1 . 1 30 30 C H3' H 1 4.637 0.004 . . . . . . . 30 C H3' . 51869 1 647 . 1 . 1 30 30 C H4' H 1 4.477 0.005 . . . . . . . 30 C H4' . 51869 1 648 . 1 . 1 30 30 C H5 H 1 5.301 0.004 . . . . . . . 30 C H5 . 51869 1 649 . 1 . 1 30 30 C H5' H 1 4.573 0.008 . . . . . . . 30 C H5' . 51869 1 650 . 1 . 1 30 30 C H5'' H 1 4.157 0.007 . . . . . . . 30 C H5'' . 51869 1 651 . 1 . 1 30 30 C H6 H 1 7.529 0.001 . . . . . . . 30 C H6 . 51869 1 652 . 1 . 1 30 30 C H41 H 1 8.261 0.002 . . . . . . . 30 C H41 . 51869 1 653 . 1 . 1 30 30 C H42 H 1 6.646 0.002 . . . . . . . 30 C H42 . 51869 1 654 . 1 . 1 30 30 C C1' C 13 94.039 0.065 . . . . . . . 30 C C1' . 51869 1 655 . 1 . 1 30 30 C C2 C 13 158.252 0.000 . . . . . . . 30 C C2 . 51869 1 656 . 1 . 1 30 30 C C2' C 13 75.448 0.008 . . . . . . . 30 C C2' . 51869 1 657 . 1 . 1 30 30 C C3' C 13 72.181 0.003 . . . . . . . 30 C C3' . 51869 1 658 . 1 . 1 30 30 C C4 C 13 168.505 0.002 . . . . . . . 30 C C4 . 51869 1 659 . 1 . 1 30 30 C C4' C 13 81.895 0.086 . . . . . . . 30 C C4' . 51869 1 660 . 1 . 1 30 30 C C5 C 13 98.115 0.043 . . . . . . . 30 C C5 . 51869 1 661 . 1 . 1 30 30 C C5' C 13 64.117 0.069 . . . . . . . 30 C C5' . 51869 1 662 . 1 . 1 30 30 C C6 C 13 139.762 0.012 . . . . . . . 30 C C6 . 51869 1 663 . 1 . 1 30 30 C N1 N 15 151.417 0.000 . . . . . . . 30 C N1 . 51869 1 664 . 1 . 1 30 30 C N3 N 15 201.310 0.026 . . . . . . . 30 C N3 . 51869 1 665 . 1 . 1 30 30 C N4 N 15 96.826 0.036 . . . . . . . 30 C N4 . 51869 1 666 . 1 . 1 30 30 C P P 31 -0.965 0.025 . . . . . . . 30 C P . 51869 1 667 . 1 . 1 31 31 A H1' H 1 5.423 0.010 . . . . . . . 31 A H1' . 51869 1 668 . 1 . 1 31 31 A H2 H 1 7.076 0.000 . . . . . . . 31 A H2 . 51869 1 669 . 1 . 1 31 31 A H2' H 1 4.494 0.005 . . . . . . . 31 A H2' . 51869 1 670 . 1 . 1 31 31 A H8 H 1 8.302 0.000 . . . . . . . 31 A H8 . 51869 1 671 . 1 . 1 31 31 A H61 H 1 6.871 0.000 . . . . . . . 31 A H61 . 51869 1 672 . 1 . 1 31 31 A C1' C 13 91.958 0.060 . . . . . . . 31 A C1' . 51869 1 673 . 1 . 1 31 31 A C2 C 13 153.152 0.000 . . . . . . . 31 A C2 . 51869 1 674 . 1 . 1 31 31 A C2' C 13 76.499 0.033 . . . . . . . 31 A C2' . 51869 1 675 . 1 . 1 31 31 A C4 C 13 150.868 0.000 . . . . . . . 31 A C4 . 51869 1 676 . 1 . 1 31 31 A C5 C 13 120.539 0.000 . . . . . . . 31 A C5 . 51869 1 677 . 1 . 1 31 31 A C6 C 13 157.307 0.019 . . . . . . . 31 A C6 . 51869 1 678 . 1 . 1 31 31 A C8 C 13 140.820 0.020 . . . . . . . 31 A C8 . 51869 1 679 . 1 . 1 31 31 A N1 N 15 222.698 0.000 . . . . . . . 31 A N1 . 51869 1 680 . 1 . 1 31 31 A N3 N 15 218.337 0.000 . . . . . . . 31 A N3 . 51869 1 681 . 1 . 1 31 31 A N6 N 15 81.589 0.070 . . . . . . . 31 A N6 . 51869 1 682 . 1 . 1 31 31 A N7 N 15 233.440 0.000 . . . . . . . 31 A N7 . 51869 1 683 . 1 . 1 31 31 A N9 N 15 170.459 0.000 . . . . . . . 31 A N9 . 51869 1 684 . 1 . 1 31 31 A P P 31 -0.898 0.000 . . . . . . . 31 A P . 51869 1 685 . 1 . 1 32 32 A H1' H 1 5.454 0.012 . . . . . . . 32 A H1' . 51869 1 686 . 1 . 1 32 32 A H2 H 1 7.608 0.000 . . . . . . . 32 A H2 . 51869 1 687 . 1 . 1 32 32 A H2' H 1 4.364 0.001 . . . . . . . 32 A H2' . 51869 1 688 . 1 . 1 32 32 A H3' H 1 4.697 0.001 . . . . . . . 32 A H3' . 51869 1 689 . 1 . 1 32 32 A H4' H 1 4.442 0.010 . . . . . . . 32 A H4' . 51869 1 690 . 1 . 1 32 32 A H5' H 1 4.542 0.001 . . . . . . . 32 A H5' . 51869 1 691 . 1 . 1 32 32 A H5'' H 1 4.250 0.005 . . . . . . . 32 A H5'' . 51869 1 692 . 1 . 1 32 32 A H8 H 1 8.127 0.002 . . . . . . . 32 A H8 . 51869 1 693 . 1 . 1 32 32 A H61 H 1 7.405 0.000 . . . . . . . 32 A H61 . 51869 1 694 . 1 . 1 32 32 A C1' C 13 91.626 0.028 . . . . . . . 32 A C1' . 51869 1 695 . 1 . 1 32 32 A C2 C 13 154.247 0.000 . . . . . . . 32 A C2 . 51869 1 696 . 1 . 1 32 32 A C2' C 13 76.796 0.028 . . . . . . . 32 A C2' . 51869 1 697 . 1 . 1 32 32 A C3' C 13 73.556 0.008 . . . . . . . 32 A C3' . 51869 1 698 . 1 . 1 32 32 A C4 C 13 149.254 0.000 . . . . . . . 32 A C4 . 51869 1 699 . 1 . 1 32 32 A C4' C 13 82.521 0.019 . . . . . . . 32 A C4' . 51869 1 700 . 1 . 1 32 32 A C5' C 13 66.081 0.019 . . . . . . . 32 A C5' . 51869 1 701 . 1 . 1 32 32 A C6 C 13 157.893 0.006 . . . . . . . 32 A C6 . 51869 1 702 . 1 . 1 32 32 A C8 C 13 141.154 0.005 . . . . . . . 32 A C8 . 51869 1 703 . 1 . 1 32 32 A N6 N 15 81.838 0.000 . . . . . . . 32 A N6 . 51869 1 704 . 1 . 1 32 32 A N7 N 15 236.116 0.000 . . . . . . . 32 A N7 . 51869 1 705 . 1 . 1 32 32 A N9 N 15 170.349 0.000 . . . . . . . 32 A N9 . 51869 1 706 . 1 . 1 32 32 A P P 31 -0.869 0.007 . . . . . . . 32 A P . 51869 1 707 . 1 . 1 33 33 G H1' H 1 4.764 0.010 . . . . . . . 33 G H1' . 51869 1 708 . 1 . 1 33 33 G H2' H 1 4.235 0.000 . . . . . . . 33 G H2' . 51869 1 709 . 1 . 1 33 33 G H3' H 1 4.040 0.000 . . . . . . . 33 G H3' . 51869 1 710 . 1 . 1 33 33 G H4' H 1 4.028 0.000 . . . . . . . 33 G H4' . 51869 1 711 . 1 . 1 33 33 G H5' H 1 4.214 0.000 . . . . . . . 33 G H5' . 51869 1 712 . 1 . 1 33 33 G H5'' H 1 4.062 0.000 . . . . . . . 33 G H5'' . 51869 1 713 . 1 . 1 33 33 G H8 H 1 7.723 0.000 . . . . . . . 33 G H8 . 51869 1 714 . 1 . 1 33 33 G H21 H 1 6.910 0.000 . . . . . . . 33 G H21 . 51869 1 715 . 1 . 1 33 33 G C1' C 13 90.784 0.013 . . . . . . . 33 G C1' . 51869 1 716 . 1 . 1 33 33 G C2 C 13 156.657 0.011 . . . . . . . 33 G C2 . 51869 1 717 . 1 . 1 33 33 G C2' C 13 79.884 0.000 . . . . . . . 33 G C2' . 51869 1 718 . 1 . 1 33 33 G C3' C 13 70.345 0.000 . . . . . . . 33 G C3' . 51869 1 719 . 1 . 1 33 33 G C4 C 13 153.197 0.000 . . . . . . . 33 G C4 . 51869 1 720 . 1 . 1 33 33 G C4' C 13 83.802 0.000 . . . . . . . 33 G C4' . 51869 1 721 . 1 . 1 33 33 G C5' C 13 66.750 0.000 . . . . . . . 33 G C5' . 51869 1 722 . 1 . 1 33 33 G C6 C 13 161.963 0.000 . . . . . . . 33 G C6 . 51869 1 723 . 1 . 1 33 33 G C8 C 13 138.723 0.000 . . . . . . . 33 G C8 . 51869 1 724 . 1 . 1 33 33 G N1 N 15 148.353 0.000 . . . . . . . 33 G N1 . 51869 1 725 . 1 . 1 33 33 G N2 N 15 74.273 0.036 . . . . . . . 33 G N2 . 51869 1 726 . 1 . 1 33 33 G N3 N 15 166.975 0.000 . . . . . . . 33 G N3 . 51869 1 727 . 1 . 1 33 33 G N9 N 15 168.472 0.000 . . . . . . . 33 G N9 . 51869 1 728 . 1 . 1 33 33 G P P 31 2.114 0.000 . . . . . . . 33 G P . 51869 1 729 . 2 . 2 1 1 PRF H1 H 1 12.777 0.001 . . . . . . . 1 PRF H1 . 51869 1 730 . 2 . 2 1 1 PRF H9 H 1 11.200 0.000 . . . . . . . 1 PRF H9 . 51869 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51869 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name preQ1_holo_313 _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 4 '3D 1H-13C NOESY' . . . 51869 2 7 '3D HNN COSY' . . . 51869 2 8 '3D HCP TOCSY' . . . 51869 2 9 '2D CC-TOCSY' . . . 51869 2 10 '2D HDQC' . . . 51869 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51869 2 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 33 33 G H1' H 1 5.075 0.099 . . . . . . . 33 G H1' . 51869 2 2 . 1 . 1 33 33 G H2' H 1 4.736 0.003 . . . . . . . 33 G H2' . 51869 2 3 . 1 . 1 33 33 G H3' H 1 4.848 0.051 . . . . . . . 33 G H3' . 51869 2 4 . 1 . 1 33 33 G H4' H 1 4.389 0.016 . . . . . . . 33 G H4' . 51869 2 5 . 1 . 1 33 33 G H5' H 1 4.196 0.024 . . . . . . . 33 G H5' . 51869 2 6 . 1 . 1 33 33 G H5'' H 1 4.030 0.041 . . . . . . . 33 G H5'' . 51869 2 7 . 1 . 1 33 33 G C1' C 13 91.915 0.234 . . . . . . . 33 G C1' . 51869 2 8 . 1 . 1 33 33 G C2' C 13 84.558 0.038 . . . . . . . 33 G C2' . 51869 2 9 . 1 . 1 33 33 G C3' C 13 79.089 0.030 . . . . . . . 33 G C3' . 51869 2 10 . 1 . 1 33 33 G C4' C 13 86.888 0.167 . . . . . . . 33 G C4' . 51869 2 11 . 1 . 1 33 33 G C5' C 13 66.884 0.148 . . . . . . . 33 G C5' . 51869 2 stop_ save_