data_27452 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27452 _Entry.Title ; NMR resonance assignment for the SAM/SAH binding riboswitch RNA bound to S-Adenosylhomocysteine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-04-16 _Entry.Accession_date 2018-04-16 _Entry.Last_release_date 2018-04-16 _Entry.Original_release_date 2018-04-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 . _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 'Anna Katharina' Weickhmann . . . . 27452 2 Heiko Keller . . . . 27452 3 Elke Duchardt-Ferner . . . . 27452 4 Christoph Wunderlich . H. . . 27452 5 Michael Juen . . . . 27452 6 Johannes Kremser . . . . 27452 7 Christoph Kreutz . . . . 27452 8 Jens Woehnert . . . . 27452 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Goethe University Frankfurt' . 27452 2 . 'Center for Biomolecular Magnetic Resonance (BMRZ)' . 27452 3 . 'University of Innsbruck' . 27452 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27452 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 313 27452 '15N chemical shifts' 126 27452 '1H chemical shifts' 318 27452 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 3 . . 2018-11-07 2018-04-16 update BMRB 'update assignments' 27452 2 . . 2018-10-12 2018-04-16 update author 'update assignments' 27452 1 . . 2018-08-09 2018-04-16 original author 'original release' 27452 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27452 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s12104-018-9834-3 _Citation.PubMed_ID 30051308 _Citation.Full_citation . _Citation.Title ; NMR resonance assignments for the SAM/SAH-binding riboswitch RNA bound to S-adenosylhomocysteine ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 12 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 329 _Citation.Page_last 334 _Citation.Year 2018 _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 'A Katharina' Weickhmann A. K. . . 27452 1 2 Heiko Keller H. . . . 27452 1 3 Elke Duchardt-Ferner E. . . . 27452 1 4 Elisabeth Strebitzer E. . . . 27452 1 5 Michael Juen M. A. . . 27452 1 6 Johannes Kremser J. . . . 27452 1 7 'Jan Philip' Wurm J. P. . . 27452 1 8 Christoph Kreutz C. . . . 27452 1 9 Jens Wohnert J. . . . 27452 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR-assignment 27452 1 RNA 27452 1 Riboswitch 27452 1 S-Adenosylhomocysteine 27452 1 S-Adenosylmethionine 27452 1 'Site-specific isotope labeling' 27452 1 'Triple resonance experiments' 27452 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27452 _Assembly.ID 1 _Assembly.Name env9b_SAH _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 env9b 1 $env9b A . yes native no no . . . 27452 1 2 SAH 2 $entity_SAH A . no native no no . . . 27452 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_env9b _Entity.Sf_category entity _Entity.Sf_framecode env9b _Entity.Entry_ID 27452 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name env9b _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 ; GUCACAACGGCUUCCUGACG UGGCAGAUUGAAUUAUUGGA GCA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes EMBL RF01727 . SAM-SAH . . . . . . . . . . . . . . 27452 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'SAM/SAH binding riboswitch' 27452 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 G . 27452 1 2 2 U . 27452 1 3 3 C . 27452 1 4 4 A . 27452 1 5 5 C . 27452 1 6 6 A . 27452 1 7 7 A . 27452 1 8 8 C . 27452 1 9 9 G . 27452 1 10 10 G . 27452 1 11 11 C . 27452 1 12 12 U . 27452 1 13 13 U . 27452 1 14 14 C . 27452 1 15 15 C . 27452 1 16 16 U . 27452 1 17 17 G . 27452 1 18 18 A . 27452 1 19 19 C . 27452 1 20 20 G . 27452 1 21 21 U . 27452 1 22 22 G . 27452 1 23 23 G . 27452 1 24 24 C . 27452 1 25 25 A . 27452 1 26 26 G . 27452 1 27 27 A . 27452 1 28 28 U . 27452 1 29 29 U . 27452 1 30 30 G . 27452 1 31 31 A . 27452 1 32 32 A . 27452 1 33 33 U . 27452 1 34 34 U . 27452 1 35 35 A . 27452 1 36 36 U . 27452 1 37 37 U . 27452 1 38 38 G . 27452 1 39 39 G . 27452 1 40 40 A . 27452 1 41 41 G . 27452 1 42 42 C . 27452 1 43 43 A . 27452 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 27452 1 . U 2 2 27452 1 . C 3 3 27452 1 . A 4 4 27452 1 . C 5 5 27452 1 . A 6 6 27452 1 . A 7 7 27452 1 . C 8 8 27452 1 . G 9 9 27452 1 . G 10 10 27452 1 . C 11 11 27452 1 . U 12 12 27452 1 . U 13 13 27452 1 . C 14 14 27452 1 . C 15 15 27452 1 . U 16 16 27452 1 . G 17 17 27452 1 . A 18 18 27452 1 . C 19 19 27452 1 . G 20 20 27452 1 . U 21 21 27452 1 . G 22 22 27452 1 . G 23 23 27452 1 . C 24 24 27452 1 . A 25 25 27452 1 . G 26 26 27452 1 . A 27 27 27452 1 . U 28 28 27452 1 . U 29 29 27452 1 . G 30 30 27452 1 . A 31 31 27452 1 . A 32 32 27452 1 . U 33 33 27452 1 . U 34 34 27452 1 . A 35 35 27452 1 . U 36 36 27452 1 . U 37 37 27452 1 . G 38 38 27452 1 . G 39 39 27452 1 . A 40 40 27452 1 . G 41 41 27452 1 . C 42 42 27452 1 . A 43 43 27452 1 stop_ save_ save_entity_SAH _Entity.Sf_category entity _Entity.Sf_framecode entity_SAH _Entity.Entry_ID 27452 _Entity.ID 2 _Entity.BMRB_code SAH _Entity.Name S-ADENOSYL-L-HOMOCYSTEINE _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 SAH _Entity.Nonpolymer_comp_label $chem_comp_SAH _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 384.411 _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 S-ADENOSYL-L-HOMOCYSTEINE BMRB 27452 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID S-ADENOSYL-L-HOMOCYSTEINE BMRB 27452 2 SAH 'Three letter code' 27452 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 SAH $chem_comp_SAH 27452 2 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 27452 _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 $env9b . . 'multiple natural sources' . 'marine environmental probe' . . . . . . . . . . . . . . . . . . . 'marine environmental sample' 27452 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 27452 _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 $env9b . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pSP64 . . . 27452 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SAH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SAH _Chem_comp.Entry_ID 27452 _Chem_comp.ID SAH _Chem_comp.Provenance PDB _Chem_comp.Name S-ADENOSYL-L-HOMOCYSTEINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SAH _Chem_comp.PDB_code SAH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code SAH _Chem_comp.Number_atoms_all 46 _Chem_comp.Number_atoms_nh 26 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID CYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C14 H20 N6 O5 S' _Chem_comp.Formula_weight 384.411 _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 1VP9 _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/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 ; InChI InChI 1.03 27452 SAH N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O SMILES_CANONICAL CACTVS 3.341 27452 SAH N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O SMILES CACTVS 3.341 27452 SAH O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 27452 SAH ZJUKTBDSGOFHSH-WFMPWKQPSA-N InChIKey InChI 1.03 27452 SAH c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 27452 SAH c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27452 SAH 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 ; (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name) ; 'SYSTEMATIC NAME' ACDLabs 10.04 27452 SAH '(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfanyl]butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27452 SAH 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 N N N N . N . . N 0 . . . 1 no no . . . . -3.939 . 12.949 . 23.901 . 0.663 0.742 6.843 1 . 27452 SAH CA CA CA CA . C . . S 0 . . . 1 no no . . . . -4.200 . 11.982 . 24.960 . -0.668 0.558 6.251 2 . 27452 SAH CB CB CB CB . C . . N 0 . . . 1 no no . . . . -2.943 . 11.132 . 25.184 . -0.553 -0.315 5.000 3 . 27452 SAH CG CG CG CG . C . . N 0 . . . 1 no no . . . . -2.492 . 10.496 . 23.863 . 0.365 0.365 3.985 4 . 27452 SAH SD SD SD SD . S . . N 0 . . . 1 no no . . . . -1.157 . 9.287 . 23.889 . 0.501 -0.669 2.501 5 . 27452 SAH C C C C . C . . N 0 . . . 1 no no . . . . -4.719 . 12.651 . 26.250 . -1.573 -0.112 7.251 6 . 27452 SAH O O O O . O . . N 0 . . . 1 no no . . . . -5.617 . 13.513 . 26.083 . -1.112 -0.872 8.070 7 . 27452 SAH OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -4.557 . 12.062 . 27.354 . -2.893 0.132 7.232 8 . 27452 SAH C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -1.266 . 8.748 . 22.187 . 1.616 0.354 1.503 9 . 27452 SAH C4' C4' C4' C4* . C . . S 0 . . . 1 no no . . . . -2.548 . 8.017 . 21.888 . 1.883 -0.337 0.164 10 . 27452 SAH O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -2.591 . 7.839 . 20.440 . 0.652 -0.486 -0.561 11 . 27452 SAH C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . -2.781 . 6.590 . 22.615 . 2.824 0.529 -0.694 12 . 27452 SAH O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -3.878 . 6.611 . 23.589 . 4.026 -0.179 -1.001 13 . 27452 SAH C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . -3.023 . 5.688 . 21.355 . 2.009 0.800 -1.986 14 . 27452 SAH O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . -3.902 . 4.527 . 21.448 . 2.844 0.710 -3.143 15 . 27452 SAH C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -3.483 . 6.739 . 20.313 . 0.970 -0.349 -1.963 16 . 27452 SAH N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . -3.468 . 6.341 . 18.914 . -0.223 0.014 -2.730 17 . 27452 SAH C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -2.455 . 5.677 . 18.202 . -1.297 0.715 -2.267 18 . 27452 SAH N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -2.858 . 5.266 . 17.036 . -2.176 0.859 -3.215 19 . 27452 SAH C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -4.192 . 5.728 . 16.955 . -1.724 0.261 -4.344 20 . 27452 SAH C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -5.166 . 5.614 . 15.968 . -2.228 0.098 -5.645 21 . 27452 SAH N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . -4.869 . 5.106 . 14.769 . -3.462 0.617 -5.997 22 . 27452 SAH N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . -6.425 . 5.947 . 16.306 . -1.493 -0.566 -6.531 23 . 27452 SAH C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -6.694 . 6.366 . 17.522 . -0.314 -1.065 -6.204 24 . 27452 SAH N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . -5.859 . 6.623 . 18.501 . 0.196 -0.936 -4.998 25 . 27452 SAH C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -4.599 . 6.290 . 18.133 . -0.463 -0.283 -4.048 26 . 27452 SAH HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . -4.774 . 13.514 . 23.752 . 1.260 1.096 6.110 27 . 27452 SAH HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . -3.612 . 12.505 . 23.042 . 1.006 -0.176 7.077 28 . 27452 SAH HA HA HA HA . H . . N 0 . . . 1 no no . . . . -5.026 . 11.304 . 24.641 . -1.082 1.528 5.979 29 . 27452 SAH HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . -2.124 . 11.716 . 25.665 . -0.139 -1.286 5.272 30 . 27452 SAH HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . -3.092 . 10.369 . 25.983 . -1.541 -0.452 4.561 31 . 27452 SAH HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . -3.378 . 10.042 . 23.361 . -0.048 1.336 3.713 32 . 27452 SAH HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . -2.228 . 11.307 . 23.145 . 1.354 0.502 4.424 33 . 27452 SAH HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -4.876 . 12.473 . 28.148 . -3.474 -0.297 7.874 34 . 27452 SAH H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . -1.121 . 9.603 . 21.486 . 1.155 1.325 1.324 35 . 27452 SAH H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . -0.380 . 8.132 . 21.905 . 2.557 0.491 2.035 36 . 27452 SAH H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -3.369 . 8.644 . 22.305 . 2.333 -1.315 0.336 37 . 27452 SAH H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -1.945 . 6.236 . 23.263 . 3.052 1.464 -0.184 38 . 27452 SAH HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . -4.014 . 5.773 . 24.015 . 4.544 0.389 -1.587 39 . 27452 SAH H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . -2.095 . 5.118 . 21.112 . 1.516 1.771 -1.940 40 . 27452 SAH HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . -4.048 . 3.980 . 20.684 . 3.465 1.449 -3.098 41 . 27452 SAH H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -4.554 . 6.943 . 20.542 . 1.407 -1.269 -2.349 42 . 27452 SAH H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -1.419 . 5.492 . 18.534 . -1.402 1.095 -1.262 43 . 27452 SAH HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 no no . . . . -5.583 . 5.022 . 14.045 . -3.799 0.498 -6.899 44 . 27452 SAH HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 no no . . . . -4.448 . 4.187 . 14.908 . -3.989 1.101 -5.343 45 . 27452 SAH H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . -7.761 . 6.522 . 17.751 . 0.250 -1.598 -6.954 46 . 27452 SAH 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 N CA no N 1 . 27452 SAH 2 . SING N HN1 no N 2 . 27452 SAH 3 . SING N HN2 no N 3 . 27452 SAH 4 . SING CA CB no N 4 . 27452 SAH 5 . SING CA C no N 5 . 27452 SAH 6 . SING CA HA no N 6 . 27452 SAH 7 . SING CB CG no N 7 . 27452 SAH 8 . SING CB HB1 no N 8 . 27452 SAH 9 . SING CB HB2 no N 9 . 27452 SAH 10 . SING CG SD no N 10 . 27452 SAH 11 . SING CG HG1 no N 11 . 27452 SAH 12 . SING CG HG2 no N 12 . 27452 SAH 13 . SING SD C5' no N 13 . 27452 SAH 14 . DOUB C O no N 14 . 27452 SAH 15 . SING C OXT no N 15 . 27452 SAH 16 . SING OXT HXT no N 16 . 27452 SAH 17 . SING C5' C4' no N 17 . 27452 SAH 18 . SING C5' H5'1 no N 18 . 27452 SAH 19 . SING C5' H5'2 no N 19 . 27452 SAH 20 . SING C4' O4' no N 20 . 27452 SAH 21 . SING C4' C3' no N 21 . 27452 SAH 22 . SING C4' H4' no N 22 . 27452 SAH 23 . SING O4' C1' no N 23 . 27452 SAH 24 . SING C3' O3' no N 24 . 27452 SAH 25 . SING C3' C2' no N 25 . 27452 SAH 26 . SING C3' H3' no N 26 . 27452 SAH 27 . SING O3' HO3' no N 27 . 27452 SAH 28 . SING C2' O2' no N 28 . 27452 SAH 29 . SING C2' C1' no N 29 . 27452 SAH 30 . SING C2' H2' no N 30 . 27452 SAH 31 . SING O2' HO2' no N 31 . 27452 SAH 32 . SING C1' N9 no N 32 . 27452 SAH 33 . SING C1' H1' no N 33 . 27452 SAH 34 . SING N9 C8 yes N 34 . 27452 SAH 35 . SING N9 C4 yes N 35 . 27452 SAH 36 . DOUB C8 N7 yes N 36 . 27452 SAH 37 . SING C8 H8 no N 37 . 27452 SAH 38 . SING N7 C5 yes N 38 . 27452 SAH 39 . SING C5 C6 yes N 39 . 27452 SAH 40 . DOUB C5 C4 yes N 40 . 27452 SAH 41 . SING C6 N6 no N 41 . 27452 SAH 42 . DOUB C6 N1 yes N 42 . 27452 SAH 43 . SING N6 HN61 no N 43 . 27452 SAH 44 . SING N6 HN62 no N 44 . 27452 SAH 45 . SING N1 C2 yes N 45 . 27452 SAH 46 . DOUB C2 N3 yes N 46 . 27452 SAH 47 . SING C2 H2 no N 47 . 27452 SAH 48 . SING N3 C4 yes N 48 . 27452 SAH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C15N _Sample.Sf_category sample _Sample.Sf_framecode 13C15N _Sample.Entry_ID 27452 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 env9b '[U-13C; U-15N]' . . 1 $env9b . . 710 . . uM . . . . 27452 1 2 S-Adenosylhomocysteine 'natural abundance' . . . . . . 2 . . mM . . . . 27452 1 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27452 1 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27452 1 5 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 27452 1 stop_ save_ save_15N _Sample.Sf_category sample _Sample.Sf_framecode 15N _Sample.Entry_ID 27452 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 env9b [U-15N] . . 1 $env9b . . 910 . . uM . . . . 27452 2 2 S-Adenosylhomocysteine 'natural abundance' . . . . . . 2.5 . . mM . . . . 27452 2 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27452 2 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27452 2 5 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 27452 2 stop_ save_ save_13C15N-U _Sample.Sf_category sample _Sample.Sf_framecode 13C15N-U _Sample.Entry_ID 27452 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 env9b '[U-13C; U-15N]-Ura' . . 1 $env9b . . 800 . . uM . . . . 27452 3 2 S-Adenosylhomocysteine 'natural abundance' . . . . . . 1.6 . . mM . . . . 27452 3 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27452 3 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27452 3 5 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 27452 3 stop_ save_ save_seldeut _Sample.Sf_category sample _Sample.Sf_framecode seldeut _Sample.Entry_ID 27452 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 env9b '[U-5-D1/ribose-3 ,4 ,5 ,5 -D4]' . . 1 $env9b . . 750 . . uM . . . . 27452 4 2 S-Adenosylhomocysteine 'natural abundance' . . . . . . 3 . . mM . . . . 27452 4 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27452 4 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27452 4 5 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 27452 4 stop_ save_ save_13C15N-SAH _Sample.Sf_category sample _Sample.Sf_framecode 13C15N-SAH _Sample.Entry_ID 27452 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 env9b 'natural abundance' . . 1 $env9b . . 700 . . uM . . . . 27452 5 2 S-Adenosylhomocysteine '[U-13C; U-15N]' . . . . . . 0.5 . . mM . . . . 27452 5 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27452 5 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27452 5 5 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 27452 5 stop_ save_ save_13C15N-AC _Sample.Sf_category sample _Sample.Sf_framecode 13C15N-AC _Sample.Entry_ID 27452 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 env9b '[U-13C; U-15N]-Ade, [U-13C; U-15N]-Ade' . . 1 $env9b . . 800 . . uM . . . . 27452 6 2 S-Adenosylhomocysteine 'natural abundance' . . . . . . 2 . . mM . . . . 27452 6 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27452 6 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27452 6 5 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 27452 6 stop_ save_ save_13C15N-G _Sample.Sf_category sample _Sample.Sf_framecode 13C15N-G _Sample.Entry_ID 27452 _Sample.ID 7 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 env9b '[U-13C; U-15N]-Gua' . . 1 $env9b . . 850 . . uM . . . . 27452 7 2 S-Adenosylhomocysteine 'natural abundance' . . . . . . 2 . . mM . . . . 27452 7 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27452 7 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27452 7 5 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 27452 7 stop_ save_ save_unlab _Sample.Sf_category sample _Sample.Sf_framecode unlab _Sample.Entry_ID 27452 _Sample.ID 8 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 env9b 'natural abundance' . . 1 $env9b . . 1.2 . . uM . . . . 27452 8 2 S-Adenosylhomocysteine 'natural abundance' . . . . . . 4 . . mM . . . . 27452 8 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27452 8 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27452 8 5 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 27452 8 stop_ save_ save_13C15N-AC_D2O _Sample.Sf_category sample _Sample.Sf_framecode 13C15N-AC_D2O _Sample.Entry_ID 27452 _Sample.ID 9 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 env9b '[U-13C; U-15N]-Ade, [U-13C; U-15N]-Ade' . . 1 $env9b . . 800 . . uM . . . . 27452 9 2 S-Adenosylhomocysteine 'natural abundance' . . . . . . 2 . . mM . . . . 27452 9 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27452 9 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27452 9 5 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 27452 9 stop_ save_ save_13C15N-U_D2O _Sample.Sf_category sample _Sample.Sf_framecode 13C15N-U_D2O _Sample.Entry_ID 27452 _Sample.ID 10 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 env9b '[U-13C; U-15N]-Ura' . . 1 $env9b . . 800 . . uM . . . . 27452 10 2 S-Adenosylhomocysteine 'natural abundance' . . . . . . 1.6 . . mM . . . . 27452 10 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27452 10 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27452 10 5 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 27452 10 stop_ save_ save_13C15N-G_D2O _Sample.Sf_category sample _Sample.Sf_framecode 13C15N-G_D2O _Sample.Entry_ID 27452 _Sample.ID 11 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 env9b '[U-13C; U-15N]-Gua' . . 1 $env9b . . 850 . . uM . . . . 27452 11 2 S-Adenosylhomocysteine 'natural abundance' . . . . . . 2 . . mM . . . . 27452 11 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27452 11 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27452 11 5 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 27452 11 stop_ save_ save_13C15N-U_13C15N-SAH _Sample.Sf_category sample _Sample.Sf_framecode 13C15N-U_13C15N-SAH _Sample.Entry_ID 27452 _Sample.ID 12 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 env9b '[U-13C; U-15N]-Ura' . . 1 $env9b . . 480 . . uM . . . . 27452 12 2 S-Adenosylhomocysteine '[U-13C; U-15N]' . . . . . . 750 . . mM . . . . 27452 12 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27452 12 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27452 12 5 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 27452 12 stop_ save_ ####################### # Sample conditions # ####################### save_298K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 298K _Sample_condition_list.Entry_ID 27452 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 75 . mM 27452 1 pH 6.2 . pH 27452 1 pressure 1 . atm 27452 1 temperature 298 . K 27452 1 stop_ save_ save_283K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 283K _Sample_condition_list.Entry_ID 27452 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 75 . mM 27452 2 pH 6.2 . pH 27452 2 pressure 1 . atm 27452 2 temperature 283 . K 27452 2 stop_ save_ save_271K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 271K _Sample_condition_list.Entry_ID 27452 _Sample_condition_list.ID 3 _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' 75 . mM 27452 3 pH 6.2 . pH 27452 3 pressure 1 . atm 27452 3 temperature 271 . K 27452 3 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27452 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.2 or 3.5' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 27452 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27452 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27452 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.1b9 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27452 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27452 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27452 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27452 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 27452 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 27452 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_5 _NMR_spectrometer.Entry_ID 27452 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27452 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 950 . . . 27452 1 2 spectrometer_2 Bruker Avance . 900 . . . 27452 1 3 spectrometer_3 Bruker Avance . 800 . . . 27452 1 4 spectrometer_4 Bruker Avance . 700 . . . 27452 1 5 spectrometer_5 Bruker Avance . 600 . . . 27452 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 27452 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $13C15N isotropic . . 2 $283K . . . . . . . . . . . . . . . . . . . . . 27452 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $13C15N-U isotropic . . 2 $283K . . . . . . . . . . . . . . . . . . . . . 27452 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 6 $13C15N-AC isotropic . . 2 $283K . . . . . . . . . . . . . . . . . . . . . 27452 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 7 $13C15N-G isotropic . . 2 $283K . . . . . . . . . . . . . . . . . . . . . 27452 1 5 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . 2 $15N isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 6 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $13C15N isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 7 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 6 $13C15N-AC isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 8 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 3 $13C15N-U isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 9 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 7 $13C15N-G isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 10 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $13C15N isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 11 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 6 $13C15N-AC isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 12 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 3 $13C15N-U isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 13 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 7 $13C15N-G isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 14 '2D 1H-1H NOESY' no . . . . . . . . . . 8 $unlab isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 15 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 6 $13C15N-AC isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 16 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 3 $13C15N-U isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 17 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 7 $13C15N-G isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 18 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 9 $13C15N-AC_D2O isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 19 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 10 $13C15N-U_D2O isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 20 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 11 $13C15N-G_D2O isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 21 '2D 1H-1H NOESY' no . . . . . . . . . . 8 $unlab isotropic . . 3 $271K . . . . . . . . . . . . . . . . . . . . . 27452 1 22 '3D HCCH-TOCSY' no . . . . . . . . . . 9 $13C15N-AC_D2O isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 23 '3D HCCH-COSY' no . . . . . . . . . . 9 $13C15N-AC_D2O isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 24 '3D HCCH-TOCSY' no . . . . . . . . . . 10 $13C15N-U_D2O isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 25 '3D HCCH-COSY' no . . . . . . . . . . 10 $13C15N-U_D2O isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 26 '3D HCCH-TOCSY' no . . . . . . . . . . 11 $13C15N-G_D2O isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 27 '3D HCCH-COSY' no . . . . . . . . . . 11 $13C15N-G_D2O isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 28 '1D 1H-HS11ECHO' no . . . . . . . . . . 8 $unlab isotropic . . 2 $283K . . . . . . . . . . . . . . . . . . . . . 27452 1 29 '2D 1H-15N HNN-COSY' no . . . . . . . . . . 1 $13C15N isotropic . . 2 $283K . . . . . . . . . . . . . . . . . . . . . 27452 1 30 '2D 1H-13C HNCO' no . . . . . . . . . . 7 $13C15N-G isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 31 '2D 1H-13C HNCO' no . . . . . . . . . . 3 $13C15N-U isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 32 '2D 1H-13C H5C5(C4N)H' no . . . . . . . . . . 6 $13C15N-AC isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 33 '2D 1H-15N HCN aromatic' no . . . . . . . . . . 3 $13C15N-U isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 34 '2D 1H-15N HCN aliphatic' no . . . . . . . . . . 10 $13C15N-U_D2O isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 35 '2D 1H-15N 2bond-HSQC' no . . . . . . . . . . 2 $15N isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 36 'TROSY relayed HCCH-COSY' no . . . . . . . . . . 9 $13C15N-AC_D2O isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 37 '2D 1H-13C long-rangeH8(C8)C5(N1)H1' no . . . . . . . . . . 7 $13C15N-G isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 38 '2D 1H-13C H5C5(C4N)H' no . . . . . . . . . . 3 $13C15N-U isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 39 '2D 1H-15N HCN aromatic' no . . . . . . . . . . 6 $13C15N-AC isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 40 '2D 1H-15N HCN aliphatic' no . . . . . . . . . . 9 $13C15N-AC_D2O isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 41 '2D 1H-15N HCN aromatic' no . . . . . . . . . . 7 $13C15N-G isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 42 '2D 1H-15N HCN aliphatic' no . . . . . . . . . . 11 $13C15N-G_D2O isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 43 '2D 1H-15N HNN-COSY' no . . . . . . . . . . 12 $13C15N-U_13C15N-SAH isotropic . . 2 $283K . . . . . . . . . . . . . . . . . . . . . 27452 1 44 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $15N isotropic . . 3 $271K . . . . . . . . . . . . . . . . . . . . . 27452 1 45 '2D lr-1H,15N-HSQC' no . . . . . . . . . . 2 $15N isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 46 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 5 $13C15N-SAH isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 47 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 5 $13C15N-SAH isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 48 '3D HCCH-COSY' no . . . . . . . . . . 5 $13C15N-SAH isotropic . . 1 $298K . . . . . . . . . . . . . . . . . . . . . 27452 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27452 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 external indirect 0.251449530 . . . . . 27452 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 . . . . . 27452 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 . . . . . 27452 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27452 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $298K _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27452 1 2 '2D 1H-15N HSQC' . . . 27452 1 3 '2D 1H-15N HSQC' . . . 27452 1 4 '2D 1H-15N HSQC' . . . 27452 1 5 '2D 1H-15N HSQC NH2 only' . . . 27452 1 6 '2D 1H-13C HSQC aliphatic' . . . 27452 1 7 '2D 1H-13C HSQC aliphatic' . . . 27452 1 8 '2D 1H-13C HSQC aliphatic' . . . 27452 1 9 '2D 1H-13C HSQC aliphatic' . . . 27452 1 10 '2D 1H-13C HSQC aromatic' . . . 27452 1 11 '2D 1H-13C HSQC aromatic' . . . 27452 1 12 '2D 1H-13C HSQC aromatic' . . . 27452 1 13 '2D 1H-13C HSQC aromatic' . . . 27452 1 14 '2D 1H-1H NOESY' . . . 27452 1 15 '3D 1H-13C NOESY aromatic' . . . 27452 1 16 '3D 1H-13C NOESY aromatic' . . . 27452 1 17 '3D 1H-13C NOESY aromatic' . . . 27452 1 18 '3D 1H-13C NOESY aliphatic' . . . 27452 1 19 '3D 1H-13C NOESY aliphatic' . . . 27452 1 20 '3D 1H-13C NOESY aliphatic' . . . 27452 1 21 '2D 1H-1H NOESY' . . . 27452 1 22 '3D HCCH-TOCSY' . . . 27452 1 23 '3D HCCH-COSY' . . . 27452 1 24 '3D HCCH-TOCSY' . . . 27452 1 25 '3D HCCH-COSY' . . . 27452 1 26 '3D HCCH-TOCSY' . . . 27452 1 27 '3D HCCH-COSY' . . . 27452 1 28 '1D 1H-HS11ECHO' . . . 27452 1 29 '2D 1H-15N HNN-COSY' . . . 27452 1 30 '2D 1H-13C HNCO' . . . 27452 1 31 '2D 1H-13C HNCO' . . . 27452 1 32 '2D 1H-13C H5C5(C4N)H' . . . 27452 1 33 '2D 1H-15N HCN aromatic' . . . 27452 1 34 '2D 1H-15N HCN aliphatic' . . . 27452 1 35 '2D 1H-15N 2bond-HSQC' . . . 27452 1 36 'TROSY relayed HCCH-COSY' . . . 27452 1 37 '2D 1H-13C long-rangeH8(C8)C5(N1)H1' . . . 27452 1 38 '2D 1H-13C H5C5(C4N)H' . . . 27452 1 39 '2D 1H-15N HCN aromatic' . . . 27452 1 40 '2D 1H-15N HCN aliphatic' . . . 27452 1 41 '2D 1H-15N HCN aromatic' . . . 27452 1 42 '2D 1H-15N HCN aliphatic' . . . 27452 1 43 '2D 1H-15N HNN-COSY' . . . 27452 1 44 '2D 1H-15N HSQC' . . . 27452 1 45 '2D lr-1H,15N-HSQC' . . . 27452 1 46 '2D 1H-13C HSQC aliphatic' . . . 27452 1 47 '2D 1H-13C HSQC aromatic' . . . 27452 1 48 '3D HCCH-COSY' . . . 27452 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 12.616 0.02 . 1 . . . . . 1 G H1 . 27452 1 2 . 1 1 1 1 G H1' H 1 5.515 0.02 . 1 . . . . . 1 G H1' . 27452 1 3 . 1 1 1 1 G H2' H 1 4.666 0.02 . 1 . . . . . 1 G H2' . 27452 1 4 . 1 1 1 1 G H3' H 1 4.121 0.02 . 1 . . . . . 1 G H3' . 27452 1 5 . 1 1 1 1 G H4' H 1 4.319 0.02 . 1 . . . . . 1 G H4' . 27452 1 6 . 1 1 1 1 G H8 H 1 7.995 0.02 . 1 . . . . . 1 G H8 . 27452 1 7 . 1 1 1 1 G C1' C 13 85.710 0.3 . 1 . . . . . 1 G C1' . 27452 1 8 . 1 1 1 1 G C2 C 13 150.886 0.3 . 1 . . . . . 1 G C2 . 27452 1 9 . 1 1 1 1 G C2' C 13 70.629 0.3 . 1 . . . . . 1 G C2' . 27452 1 10 . 1 1 1 1 G C3' C 13 67.58 0.3 . 1 . . . . . 1 G C3' . 27452 1 11 . 1 1 1 1 G C4' C 13 78.786 0.3 . 1 . . . . . 1 G C4' . 27452 1 12 . 1 1 1 1 G C5 C 13 78.786 0.3 . 1 . . . . . 1 G C5 . 27452 1 13 . 1 1 1 1 G C6 C 13 156.067 0.3 . 1 . . . . . 1 G C6 . 27452 1 14 . 1 1 1 1 G C8 C 13 134.235 0.3 . 1 . . . . . 1 G C8 . 27452 1 15 . 1 1 1 1 G N1 N 15 146.361 0.3 . 1 . . . . . 1 G N1 . 27452 1 16 . 1 1 1 1 G N7 N 15 230.411 0.3 . 1 . . . . . 1 G N7 . 27452 1 17 . 1 1 1 1 G N9 N 15 167.552 0.3 . 1 . . . . . 1 G N9 . 27452 1 18 . 1 1 2 2 U H1' H 1 5.368 0.02 . 1 . . . . . 2 U H1' . 27452 1 19 . 1 1 2 2 U H2' H 1 3.927 0.02 . 1 . . . . . 2 U H2' . 27452 1 20 . 1 1 2 2 U H3 H 1 12.149 0.02 . 1 . . . . . 2 U H3 . 27452 1 21 . 1 1 2 2 U H3' H 1 4.396 0.02 . 1 . . . . . 2 U H3' . 27452 1 22 . 1 1 2 2 U H4' H 1 4.39 0.02 . 1 . . . . . 2 U H4' . 27452 1 23 . 1 1 2 2 U H5 H 1 5.302 0.02 . 1 . . . . . 2 U H5 . 27452 1 24 . 1 1 2 2 U H6 H 1 7.766 0.3 . 1 . . . . . 2 U H6 . 27452 1 25 . 1 1 2 2 U C1' C 13 87.95 0.3 . 1 . . . . . 2 U C1' . 27452 1 26 . 1 1 2 2 U C2 C 13 149.012 0.3 . 1 . . . . . 2 U C2 . 27452 1 27 . 1 1 2 2 U C2' C 13 70.116 0.3 . 1 . . . . . 2 U C2' . 27452 1 28 . 1 1 2 2 U C3' C 13 71.927 0.3 . 1 . . . . . 2 U C3' . 27452 1 29 . 1 1 2 2 U C4 C 13 161.371 0.3 . 1 . . . . . 2 U C4 . 27452 1 30 . 1 1 2 2 U C5 C 13 99.544 0.3 . 1 . . . . . 2 U C5 . 27452 1 31 . 1 1 2 2 U C6 C 13 135.939 0.3 . 1 . . . . . 2 U C6 . 27452 1 32 . 1 1 2 2 U N3 N 15 157.766 0.3 . 1 . . . . . 2 U N3 . 27452 1 33 . 1 1 3 3 C H1' H 1 5.362 0.02 . 1 . . . . . 3 C H1' . 27452 1 34 . 1 1 3 3 C H2' H 1 4.161 0.02 . 1 . . . . . 3 C H2' . 27452 1 35 . 1 1 3 3 C H3' H 1 4.406 0.02 . 1 . . . . . 3 C H3' . 27452 1 36 . 1 1 3 3 C H5 H 1 5.45 0.02 . 1 . . . . . 3 C H5 . 27452 1 37 . 1 1 3 3 C H6 H 1 7.742 0.02 . 1 . . . . . 3 C H6 . 27452 1 38 . 1 1 3 3 C H41 H 1 8.246 0.02 . 2 . . . . . 3 C H41 . 27452 1 39 . 1 1 3 3 C H42 H 1 6.817 0.02 . 2 . . . . . 3 C H42 . 27452 1 40 . 1 1 3 3 C C1' C 13 87.854 0.3 . 1 . . . . . 3 C C1' . 27452 1 41 . 1 1 3 3 C C2' C 13 69.939 0.3 . 1 . . . . . 3 C C2' . 27452 1 42 . 1 1 3 3 C C3' C 13 66.76 0.3 . 1 . . . . . 3 C C3' . 27452 1 43 . 1 1 3 3 C C5 C 13 92.004 0.3 . 1 . . . . . 3 C C5 . 27452 1 44 . 1 1 3 3 C C6 C 13 136.75 0.3 . 1 . . . . . 3 C C6 . 27452 1 45 . 1 1 3 3 C N1 N 15 150.874 0.3 . 1 . . . . . 3 C N1 . 27452 1 46 . 1 1 3 3 C N3 N 15 195.158 0.3 . 1 . . . . . 3 C N3 . 27452 1 47 . 1 1 3 3 C N4 N 15 97.947 0.3 . 1 . . . . . 3 C N4 . 27452 1 48 . 1 1 4 4 A H1' H 1 5.618 0.02 . 1 . . . . . 4 A H1' . 27452 1 49 . 1 1 4 4 A H2 H 1 7.138 0.02 . 1 . . . . . 4 A H2 . 27452 1 50 . 1 1 4 4 A H2' H 1 4.282 0.02 . 1 . . . . . 4 A H2' . 27452 1 51 . 1 1 4 4 A H3' H 1 3.903 0.02 . 1 . . . . . 4 A H3' . 27452 1 52 . 1 1 4 4 A H4' H 1 4.191 0.02 . 2 . . . . . 4 A H4' . 27452 1 53 . 1 1 4 4 A H8 H 1 7.73 0.02 . 1 . . . . . 4 A H8 . 27452 1 54 . 1 1 4 4 A H61 H 1 7.918 0.02 . 2 . . . . . 4 A H61 . 27452 1 55 . 1 1 4 4 A H62 H 1 6.058 0.02 . 1 . . . . . 4 A H62 . 27452 1 56 . 1 1 4 4 A C1' C 13 87.184 0.3 . 1 . . . . . 4 A C1' . 27452 1 57 . 1 1 4 4 A C2 C 13 147.681 0.3 . 1 . . . . . 4 A C2 . 27452 1 58 . 1 1 4 4 A C2' C 13 70.137 0.3 . 1 . . . . . 4 A C2' . 27452 1 59 . 1 1 4 4 A C3' C 13 67.293 0.3 . 1 . . . . . 4 A C3' . 27452 1 60 . 1 1 4 4 A C4 C 13 143.046 0.3 . 1 . . . . . 4 A C4 . 27452 1 61 . 1 1 4 4 A C4' C 13 76.542 0.3 . 1 . . . . . 4 A C4' . 27452 1 62 . 1 1 4 4 A C6 C 13 153.716 0.3 . 1 . . . . . 4 A C6 . 27452 1 63 . 1 1 4 4 A C8 C 13 133.746 0.3 . 1 . . . . . 4 A C8 . 27452 1 64 . 1 1 4 4 A N1 N 15 220.725 0.3 . 1 . . . . . 4 A N1 . 27452 1 65 . 1 1 4 4 A N3 N 15 211.993 0.3 . 1 . . . . . 4 A N3 . 27452 1 66 . 1 1 4 4 A N6 N 15 84.334 0.3 . 1 . . . . . 4 A N6 . 27452 1 67 . 1 1 4 4 A N7 N 15 229.598 0.3 . 1 . . . . . 4 A N7 . 27452 1 68 . 1 1 4 4 A N9 N 15 169.827 0.3 . 1 . . . . . 4 A N9 . 27452 1 69 . 1 1 5 5 C H1' H 1 4.86 0.02 . 1 . . . . . 5 C H1' . 27452 1 70 . 1 1 5 5 C H2' H 1 4.259 0.02 . 1 . . . . . 5 C H2' . 27452 1 71 . 1 1 5 5 C H3' H 1 4.188 0.02 . 1 . . . . . 5 C H3' . 27452 1 72 . 1 1 5 5 C H5 H 1 4.665 0.02 . 1 . . . . . 5 C H5 . 27452 1 73 . 1 1 5 5 C H6 H 1 6.815 0.02 . 1 . . . . . 5 C H6 . 27452 1 74 . 1 1 5 5 C H41 H 1 6.836 0.02 . 2 . . . . . 5 C H41 . 27452 1 75 . 1 1 5 5 C H42 H 1 6.095 0.02 . 2 . . . . . 5 C H42 . 27452 1 76 . 1 1 5 5 C C1' C 13 88.529 0.3 . 1 . . . . . 5 C C1' . 27452 1 77 . 1 1 5 5 C C2' C 13 69.971 0.3 . 1 . . . . . 5 C C2' . 27452 1 78 . 1 1 5 5 C C3' C 13 66.505 0.3 . 1 . . . . . 5 C C3' . 27452 1 79 . 1 1 5 5 C C5 C 13 91.026 0.3 . 1 . . . . . 5 C C5 . 27452 1 80 . 1 1 5 5 C C6 C 13 134.182 0.3 . 1 . . . . . 5 C C6 . 27452 1 81 . 1 1 5 5 C N1 N 15 148.916 0.3 . 1 . . . . . 5 C N1 . 27452 1 82 . 1 1 5 5 C N3 N 15 194.553 0.3 . 1 . . . . . 5 C N3 . 27452 1 83 . 1 1 5 5 C N4 N 15 95.957 0.3 . 1 . . . . . 5 C N4 . 27452 1 84 . 1 1 6 6 A H1' H 1 5.487 0.02 . 1 . . . . . 6 A H1' . 27452 1 85 . 1 1 6 6 A H2 H 1 7.033 0.02 . 1 . . . . . 6 A H2 . 27452 1 86 . 1 1 6 6 A H2' H 1 3.994 0.02 . 1 . . . . . 6 A H2' . 27452 1 87 . 1 1 6 6 A H3' H 1 4.876 0.02 . 1 . . . . . 6 A H3' . 27452 1 88 . 1 1 6 6 A H4' H 1 4.349 0.02 . 1 . . . . . 6 A H4' . 27452 1 89 . 1 1 6 6 A H8 H 1 8.132 0.02 . 1 . . . . . 6 A H8 . 27452 1 90 . 1 1 6 6 A C1' C 13 87.694 0.3 . 1 . . . . . 6 A C1' . 27452 1 91 . 1 1 6 6 A C2 C 13 149.491 0.3 . 1 . . . . . 6 A C2 . 27452 1 92 . 1 1 6 6 A C2' C 13 72.077 0.3 . 1 . . . . . 6 A C2' . 27452 1 93 . 1 1 6 6 A C3' C 13 68.809 0.3 . 1 . . . . . 6 A C3' . 27452 1 94 . 1 1 6 6 A C4 C 13 143.478 0.3 . 1 . . . . . 6 A C4 . 27452 1 95 . 1 1 6 6 A C4' C 13 77.161 0.3 . 1 . . . . . 6 A C4' . 27452 1 96 . 1 1 6 6 A C6 C 13 153.014 0.3 . 1 . . . . . 6 A C6 . 27452 1 97 . 1 1 6 6 A C8 C 13 134.77 0.3 . 1 . . . . . 6 A C8 . 27452 1 98 . 1 1 6 6 A N1 N 15 223.619 0.3 . 1 . . . . . 6 A N1 . 27452 1 99 . 1 1 6 6 A N3 N 15 213.802 0.3 . 1 . . . . . 6 A N3 . 27452 1 100 . 1 1 6 6 A N7 N 15 229.215 0.3 . 1 . . . . . 6 A N7 . 27452 1 101 . 1 1 6 6 A N9 N 15 170.426 0.3 . 1 . . . . . 6 A N9 . 27452 1 102 . 1 1 7 7 A H1' H 1 5.863 0.02 . 1 . . . . . 7 A H1' . 27452 1 103 . 1 1 7 7 A H2 H 1 7.999 0.02 . 1 . . . . . 7 A H2 . 27452 1 104 . 1 1 7 7 A H2' H 1 4.779 0.02 . 1 . . . . . 7 A H2' . 27452 1 105 . 1 1 7 7 A H3' H 1 4.485 0.02 . 1 . . . . . 7 A H3' . 27452 1 106 . 1 1 7 7 A H4' H 1 4.385 0.02 . 1 . . . . . 7 A H4' . 27452 1 107 . 1 1 7 7 A H8 H 1 7.964 0.02 . 1 . . . . . 7 A H8 . 27452 1 108 . 1 1 7 7 A C1' C 13 88.193 0.3 . 1 . . . . . 7 A C1' . 27452 1 109 . 1 1 7 7 A C2 C 13 148.472 0.3 . 1 . . . . . 7 A C2 . 27452 1 110 . 1 1 7 7 A C2' C 13 70.262 0.3 . 1 . . . . . 7 A C2' . 27452 1 111 . 1 1 7 7 A C3' C 13 67.075 0.3 . 1 . . . . . 7 A C3' . 27452 1 112 . 1 1 7 7 A C4 C 13 142.912 0.3 . 1 . . . . . 7 A C4 . 27452 1 113 . 1 1 7 7 A C4' C 13 77.955 0.3 . 1 . . . . . 7 A C4' . 27452 1 114 . 1 1 7 7 A C6 C 13 154.691 0.3 . 1 . . . . . 7 A C6 . 27452 1 115 . 1 1 7 7 A C8 C 13 135.849 0.3 . 1 . . . . . 7 A C8 . 27452 1 116 . 1 1 7 7 A N1 N 15 221.403 0.3 . 1 . . . . . 7 A N1 . 27452 1 117 . 1 1 7 7 A N3 N 15 216.215 0.3 . 1 . . . . . 7 A N3 . 27452 1 118 . 1 1 7 7 A N7 N 15 236.629 0.3 . 1 . . . . . 7 A N7 . 27452 1 119 . 1 1 7 7 A N9 N 15 168.245 0.3 . 1 . . . . . 7 A N9 . 27452 1 120 . 1 1 8 8 C H1' H 1 4.913 0.02 . 1 . . . . . 8 C H1' . 27452 1 121 . 1 1 8 8 C H2' H 1 3.895 0.02 . 1 . . . . . 8 C H2' . 27452 1 122 . 1 1 8 8 C H3' H 1 4.492 0.02 . 1 . . . . . 8 C H3' . 27452 1 123 . 1 1 8 8 C H4' H 1 4.099 0.02 . 1 . . . . . 8 C H4' . 27452 1 124 . 1 1 8 8 C H5 H 1 5.56 0.02 . 1 . . . . . 8 C H5 . 27452 1 125 . 1 1 8 8 C H6 H 1 7.545 0.02 . 1 . . . . . 8 C H6 . 27452 1 126 . 1 1 8 8 C H41 H 1 7.429 0.02 . 2 . . . . . 8 C H41 . 27452 1 127 . 1 1 8 8 C H42 H 1 6.372 0.02 . 2 . . . . . 8 C H42 . 27452 1 128 . 1 1 8 8 C C1' C 13 88.7 0.3 . 1 . . . . . 8 C C1' . 27452 1 129 . 1 1 8 8 C C2' C 13 71.716 0.3 . 1 . . . . . 8 C C2' . 27452 1 130 . 1 1 8 8 C C3' C 13 67.163 0.3 . 1 . . . . . 8 C C3' . 27452 1 131 . 1 1 8 8 C C4' C 13 77.527 0.3 . 1 . . . . . 8 C C4' . 27452 1 132 . 1 1 8 8 C C5 C 13 93.488 0.3 . 1 . . . . . 8 C C5 . 27452 1 133 . 1 1 8 8 C C6 C 13 135.18 0.3 . 1 . . . . . 8 C C6 . 27452 1 134 . 1 1 8 8 C N1 N 15 151.067 0.3 . 1 . . . . . 8 C N1 . 27452 1 135 . 1 1 8 8 C N3 N 15 200.119 0.3 . 1 . . . . . 8 C N3 . 27452 1 136 . 1 1 8 8 C N4 N 15 94.612 0.3 . 1 . . . . . 8 C N4 . 27452 1 137 . 1 1 9 9 G H1 H 1 10.845 0.02 . 1 . . . . . 9 G H1 . 27452 1 138 . 1 1 9 9 G H1' H 1 5.594 0.02 . 1 . . . . . 9 G H1' . 27452 1 139 . 1 1 9 9 G H2' H 1 4.503 0.02 . 1 . . . . . 9 G H2' . 27452 1 140 . 1 1 9 9 G H3' H 1 4.608 0.02 . 1 . . . . . 9 G H3' . 27452 1 141 . 1 1 9 9 G H4' H 1 4.329 0.02 . 1 . . . . . 9 G H4' . 27452 1 142 . 1 1 9 9 G H5' H 1 4.117 0.02 . 2 . . . . . 9 G H5' . 27452 1 143 . 1 1 9 9 G H5'' H 1 3.918 0.02 . 2 . . . . . 9 G H5'' . 27452 1 144 . 1 1 9 9 G H8 H 1 7.958 0.02 . 1 . . . . . 9 G H8 . 27452 1 145 . 1 1 9 9 G C1' C 13 80.124 0.3 . 1 . . . . . 9 G C1' . 27452 1 146 . 1 1 9 9 G C2 C 13 151.583 0.3 . 1 . . . . . 9 G C2 . 27452 1 147 . 1 1 9 9 G C2' C 13 67.715 0.3 . 1 . . . . . 9 G C2' . 27452 1 148 . 1 1 9 9 G C3' C 13 71.176 0.3 . 1 . . . . . 9 G C3' . 27452 1 149 . 1 1 9 9 G C4' C 13 81.415 0.3 . 1 . . . . . 9 G C4' . 27452 1 150 . 1 1 9 9 G C5 C 13 115.007 0.3 . 1 . . . . . 9 G C5 . 27452 1 151 . 1 1 9 9 G C5' C 13 61.94 0.3 . 1 . . . . . 9 G C5' . 27452 1 152 . 1 1 9 9 G C6 C 13 155.376 0.3 . 1 . . . . . 9 G C6 . 27452 1 153 . 1 1 9 9 G C8 C 13 131.747 0.3 . 1 . . . . . 9 G C8 . 27452 1 154 . 1 1 9 9 G N1 N 15 148.069 0.3 . 1 . . . . . 9 G N1 . 27452 1 155 . 1 1 9 9 G N7 N 15 236.52 0.3 . 1 . . . . . 9 G N7 . 27452 1 156 . 1 1 9 9 G N9 N 15 162.81 0.3 . 1 . . . . . 9 G N9 . 27452 1 157 . 1 1 10 10 G H1 H 1 12.61 0.02 . 1 . . . . . 10 G H1 . 27452 1 158 . 1 1 10 10 G H1' H 1 5.672 0.02 . 1 . . . . . 10 G H1' . 27452 1 159 . 1 1 10 10 G H2' H 1 4.646 0.02 . 1 . . . . . 10 G H2' . 27452 1 160 . 1 1 10 10 G H3' H 1 4.716 0.02 . 1 . . . . . 10 G H3' . 27452 1 161 . 1 1 10 10 G H4' H 1 4.361 0.02 . 1 . . . . . 10 G H4' . 27452 1 162 . 1 1 10 10 G H5' H 1 4.384 0.02 . 2 . . . . . 10 G H5' . 27452 1 163 . 1 1 10 10 G H5'' H 1 4.056 0.02 . 2 . . . . . 10 G H5'' . 27452 1 164 . 1 1 10 10 G H8 H 1 8.148 0.02 . 1 . . . . . 10 G H8 . 27452 1 165 . 1 1 10 10 G C1' C 13 89.256 0.3 . 1 . . . . . 10 G C1' . 27452 1 166 . 1 1 10 10 G C2 C 13 151.177 0.3 . 1 . . . . . 10 G C2 . 27452 1 167 . 1 1 10 10 G C2' C 13 69.455 0.3 . 1 . . . . . 10 G C2' . 27452 1 168 . 1 1 10 10 G C3' C 13 67.073 0.3 . 1 . . . . . 10 G C3' . 27452 1 169 . 1 1 10 10 G C4' C 13 78.474 0.3 . 1 . . . . . 10 G C4' . 27452 1 170 . 1 1 10 10 G C5 C 13 115.686 0.3 . 1 . . . . . 10 G C5 . 27452 1 171 . 1 1 10 10 G C5' C 13 59.064 0.3 . 1 . . . . . 10 G C5' . 27452 1 172 . 1 1 10 10 G C6 C 13 156.754 0.3 . 1 . . . . . 10 G C6 . 27452 1 173 . 1 1 10 10 G C8 C 13 134.571 0.3 . 1 . . . . . 10 G C8 . 27452 1 174 . 1 1 10 10 G N1 N 15 147.146 0.3 . 1 . . . . . 10 G N1 . 27452 1 175 . 1 1 10 10 G N7 N 15 229.664 0.3 . 1 . . . . . 10 G N7 . 27452 1 176 . 1 1 10 10 G N9 N 15 167.344 0.3 . 1 . . . . . 10 G N9 . 27452 1 177 . 1 1 11 11 C H1' H 1 5.378 0.02 . 1 . . . . . 11 C H1' . 27452 1 178 . 1 1 11 11 C H2' H 1 3.866 0.02 . 1 . . . . . 11 C H2' . 27452 1 179 . 1 1 11 11 C H3' H 1 4.338 0.02 . 1 . . . . . 11 C H3' . 27452 1 180 . 1 1 11 11 C H4' H 1 4.185 0.02 . 1 . . . . . 11 C H4' . 27452 1 181 . 1 1 11 11 C H5 H 1 5.196 0.02 . 1 . . . . . 11 C H5 . 27452 1 182 . 1 1 11 11 C H5' H 1 3.922 0.02 . 2 . . . . . 11 C H5' . 27452 1 183 . 1 1 11 11 C H5'' H 1 3.922 0.02 . 2 . . . . . 11 C H5'' . 27452 1 184 . 1 1 11 11 C H6 H 1 7.391 0.02 . 1 . . . . . 11 C H6 . 27452 1 185 . 1 1 11 11 C H41 H 1 7.995 0.02 . 2 . . . . . 11 C H41 . 27452 1 186 . 1 1 11 11 C H42 H 1 6.52 0.02 . 2 . . . . . 11 C H42 . 27452 1 187 . 1 1 11 11 C C1' C 13 88.695 0.3 . 1 . . . . . 11 C C1' . 27452 1 188 . 1 1 11 11 C C2' C 13 70.029 0.3 . 1 . . . . . 11 C C2' . 27452 1 189 . 1 1 11 11 C C3' C 13 66.398 0.3 . 1 . . . . . 11 C C3' . 27452 1 190 . 1 1 11 11 C C4' C 13 76.325 0.3 . 1 . . . . . 11 C C4' . 27452 1 191 . 1 1 11 11 C C5 C 13 93.426 0.3 . 1 . . . . . 11 C C5 . 27452 1 192 . 1 1 11 11 C C5' C 13 58.917 0.3 . 1 . . . . . 11 C C5' . 27452 1 193 . 1 1 11 11 C C6 C 13 134.89 0.3 . 1 . . . . . 11 C C6 . 27452 1 194 . 1 1 11 11 C N1 N 15 149.51 0.3 . 1 . . . . . 11 C N1 . 27452 1 195 . 1 1 11 11 C N3 N 15 196.184 0.3 . 1 . . . . . 11 C N3 . 27452 1 196 . 1 1 11 11 C N4 N 15 99.878 0.3 . 1 . . . . . 11 C N4 . 27452 1 197 . 1 1 12 12 U H1' H 1 5.879 0.02 . 1 . . . . . 12 U H1' . 27452 1 198 . 1 1 12 12 U H2' H 1 4.275 0.02 . 1 . . . . . 12 U H2' . 27452 1 199 . 1 1 12 12 U H3 H 1 12.907 0.02 . 1 . . . . . 12 U H3 . 27452 1 200 . 1 1 12 12 U H3' H 1 4.634 0.02 . 1 . . . . . 12 U H3' . 27452 1 201 . 1 1 12 12 U H4' H 1 4.306 0.02 . 1 . . . . . 12 U H4' . 27452 1 202 . 1 1 12 12 U H5 H 1 4.025 0.02 . 1 . . . . . 12 U H5 . 27452 1 203 . 1 1 12 12 U H6 H 1 7.356 0.02 . 1 . . . . . 12 U H6 . 27452 1 204 . 1 1 12 12 U C1' C 13 83.654 0.3 . 1 . . . . . 12 U C1' . 27452 1 205 . 1 1 12 12 U C2 C 13 148.598 0.3 . 1 . . . . . 12 U C2 . 27452 1 206 . 1 1 12 12 U C2' C 13 69.86 0.3 . 1 . . . . . 12 U C2' . 27452 1 207 . 1 1 12 12 U C3' C 13 73.904 0.3 . 1 . . . . . 12 U C3' . 27452 1 208 . 1 1 12 12 U C4 C 13 161.289 0.3 . 1 . . . . . 12 U C4 . 27452 1 209 . 1 1 12 12 U C4' C 13 80.759 0.3 . 1 . . . . . 12 U C4' . 27452 1 210 . 1 1 12 12 U C5 C 13 99.864 0.3 . 1 . . . . . 12 U C5 . 27452 1 211 . 1 1 12 12 U C6 C 13 135.88 0.3 . 1 . . . . . 12 U C6 . 27452 1 212 . 1 1 12 12 U N1 N 15 138.691 0.3 . 1 . . . . . 12 U N1 . 27452 1 213 . 1 1 12 12 U N3 N 15 158.421 0.3 . 1 . . . . . 12 U N3 . 27452 1 214 . 1 1 13 13 U H1' H 1 6.025 0.02 . 1 . . . . . 13 U H1' . 27452 1 215 . 1 1 13 13 U H2' H 1 4.416 0.02 . 1 . . . . . 13 U H2' . 27452 1 216 . 1 1 13 13 U H3' H 1 4.625 0.02 . 1 . . . . . 13 U H3' . 27452 1 217 . 1 1 13 13 U H4' H 1 4.424 0.02 . 1 . . . . . 13 U H4' . 27452 1 218 . 1 1 13 13 U H5 H 1 5.869 0.02 . 1 . . . . . 13 U H5 . 27452 1 219 . 1 1 13 13 U H6 H 1 7.847 0.02 . 1 . . . . . 13 U H6 . 27452 1 220 . 1 1 13 13 U C1' C 13 84.326 0.3 . 1 . . . . . 13 U C1' . 27452 1 221 . 1 1 13 13 U C2' C 13 70.185 0.3 . 1 . . . . . 13 U C2' . 27452 1 222 . 1 1 13 13 U C3' C 13 72.306 0.3 . 1 . . . . . 13 U C3' . 27452 1 223 . 1 1 13 13 U C4' C 13 80.567 0.3 . 1 . . . . . 13 U C4' . 27452 1 224 . 1 1 13 13 U C5 C 13 100.232 0.3 . 1 . . . . . 13 U C5 . 27452 1 225 . 1 1 13 13 U C6 C 13 138.33 0.3 . 1 . . . . . 13 U C6 . 27452 1 226 . 1 1 13 13 U N1 N 15 142.496 0.3 . 1 . . . . . 13 U N1 . 27452 1 227 . 1 1 14 14 C H1' H 1 5.498 0.02 . 1 . . . . . 14 C H1' . 27452 1 228 . 1 1 14 14 C H2' H 1 4.349 0.02 . 1 . . . . . 14 C H2' . 27452 1 229 . 1 1 14 14 C H3' H 1 4.348 0.02 . 1 . . . . . 14 C H3' . 27452 1 230 . 1 1 14 14 C H5 H 1 5.825 0.02 . 1 . . . . . 14 C H5 . 27452 1 231 . 1 1 14 14 C H6 H 1 7.824 0.02 . 1 . . . . . 14 C H6 . 27452 1 232 . 1 1 14 14 C H41 H 1 8.6 0.02 . 2 . . . . . 14 C H41 . 27452 1 233 . 1 1 14 14 C H42 H 1 6.126 0.02 . 2 . . . . . 14 C H42 . 27452 1 234 . 1 1 14 14 C C1' C 13 89.113 0.3 . 1 . . . . . 14 C C1' . 27452 1 235 . 1 1 14 14 C C2' C 13 70.074 0.3 . 1 . . . . . 14 C C2' . 27452 1 236 . 1 1 14 14 C C3' C 13 66.945 0.3 . 1 . . . . . 14 C C3' . 27452 1 237 . 1 1 14 14 C C5 C 13 93.598 0.3 . 1 . . . . . 14 C C5 . 27452 1 238 . 1 1 14 14 C C6 C 13 136.55 0.3 . 1 . . . . . 14 C C6 . 27452 1 239 . 1 1 14 14 C N1 N 15 149.941 0.3 . 1 . . . . . 14 C N1 . 27452 1 240 . 1 1 14 14 C N3 N 15 196.222 0.3 . 1 . . . . . 14 C N3 . 27452 1 241 . 1 1 14 14 C N4 N 15 100.196 0.3 . 1 . . . . . 14 C N4 . 27452 1 242 . 1 1 15 15 C H1' H 1 5.239 0.02 . 1 . . . . . 15 C H1' . 27452 1 243 . 1 1 15 15 C H2' H 1 4.19 0.02 . 1 . . . . . 15 C H2' . 27452 1 244 . 1 1 15 15 C H3' H 1 4.347 0.02 . 1 . . . . . 15 C H3' . 27452 1 245 . 1 1 15 15 C H5 H 1 5.384 0.02 . 1 . . . . . 15 C H5 . 27452 1 246 . 1 1 15 15 C H6 H 1 7.543 0.02 . 1 . . . . . 15 C H6 . 27452 1 247 . 1 1 15 15 C H41 H 1 8.411 0.02 . 2 . . . . . 15 C H41 . 27452 1 248 . 1 1 15 15 C H42 H 1 6.792 0.02 . 2 . . . . . 15 C H42 . 27452 1 249 . 1 1 15 15 C C1' C 13 89.37 0.3 . 1 . . . . . 15 C C1' . 27452 1 250 . 1 1 15 15 C C2' C 13 69.518 0.3 . 1 . . . . . 15 C C2' . 27452 1 251 . 1 1 15 15 C C3' C 13 66.591 0.3 . 1 . . . . . 15 C C3' . 27452 1 252 . 1 1 15 15 C C5 C 13 92.343 0.3 . 1 . . . . . 15 C C5 . 27452 1 253 . 1 1 15 15 C C6 C 13 135.372 0.3 . 1 . . . . . 15 C C6 . 27452 1 254 . 1 1 15 15 C N1 N 15 148.789 0.3 . 1 . . . . . 15 C N1 . 27452 1 255 . 1 1 15 15 C N3 N 15 196.069 0.3 . 1 . . . . . 15 C N3 . 27452 1 256 . 1 1 15 15 C N4 N 15 99.774 0.3 . 1 . . . . . 15 C N4 . 27452 1 257 . 1 1 16 16 U H1' H 1 5.301 0.02 . 1 . . . . . 16 U H1' . 27452 1 258 . 1 1 16 16 U H2' H 1 4.42 0.02 . 1 . . . . . 16 U H2' . 27452 1 259 . 1 1 16 16 U H3 H 1 13.52 0.02 . 1 . . . . . 16 U H3 . 27452 1 260 . 1 1 16 16 U H3' H 1 4.388 0.02 . 1 . . . . . 16 U H3' . 27452 1 261 . 1 1 16 16 U H4' H 1 4.282 0.02 . 1 . . . . . 16 U H4' . 27452 1 262 . 1 1 16 16 U H5 H 1 5.219 0.02 . 1 . . . . . 16 U H5 . 27452 1 263 . 1 1 16 16 U H6 H 1 7.763 0.02 . 1 . . . . . 16 U H6 . 27452 1 264 . 1 1 16 16 U C1' C 13 87.355 0.3 . 1 . . . . . 16 U C1' . 27452 1 265 . 1 1 16 16 U C2 C 13 147.996 0.3 . 1 . . . . . 16 U C2 . 27452 1 266 . 1 1 16 16 U C2' C 13 69.67 0.3 . 1 . . . . . 16 U C2' . 27452 1 267 . 1 1 16 16 U C3' C 13 66.373 0.3 . 1 . . . . . 16 U C3' . 27452 1 268 . 1 1 16 16 U C4 C 13 162.167 0.3 . 1 . . . . . 16 U C4 . 27452 1 269 . 1 1 16 16 U C4' C 13 76.36 0.3 . 1 . . . . . 16 U C4' . 27452 1 270 . 1 1 16 16 U C5 C 13 97.888 0.3 . 1 . . . . . 16 U C5 . 27452 1 271 . 1 1 16 16 U C6 C 13 135.24 0.3 . 1 . . . . . 16 U C6 . 27452 1 272 . 1 1 16 16 U N3 N 15 160.201 0.3 . 1 . . . . . 16 U N3 . 27452 1 273 . 1 1 17 17 G H1 H 1 12.021 0.02 . 1 . . . . . 17 G H1 . 27452 1 274 . 1 1 17 17 G H1' H 1 5.642 0.02 . 1 . . . . . 17 G H1' . 27452 1 275 . 1 1 17 17 G H2' H 1 3.993 0.02 . 1 . . . . . 17 G H2' . 27452 1 276 . 1 1 17 17 G H3' H 1 4.352 0.02 . 1 . . . . . 17 G H3' . 27452 1 277 . 1 1 17 17 G H4' H 1 4.259 0.02 . 1 . . . . . 17 G H4' . 27452 1 278 . 1 1 17 17 G H8 H 1 7.164 0.02 . 1 . . . . . 17 G H8 . 27452 1 279 . 1 1 17 17 G H21 H 1 7.973 0.02 . 2 . . . . . 17 G H21 . 27452 1 280 . 1 1 17 17 G C1' C 13 88.414 0.3 . 1 . . . . . 17 G C1' . 27452 1 281 . 1 1 17 17 G C2 C 13 150.249 0.3 . 1 . . . . . 17 G C2 . 27452 1 282 . 1 1 17 17 G C2' C 13 70.622 0.3 . 1 . . . . . 17 G C2' . 27452 1 283 . 1 1 17 17 G C3' C 13 66.583 0.3 . 1 . . . . . 17 G C3' . 27452 1 284 . 1 1 17 17 G C4' C 13 76.576 0.3 . 1 . . . . . 17 G C4' . 27452 1 285 . 1 1 17 17 G C5 C 13 112.818 0.3 . 1 . . . . . 17 G C5 . 27452 1 286 . 1 1 17 17 G C6 C 13 154.496 0.3 . 1 . . . . . 17 G C6 . 27452 1 287 . 1 1 17 17 G C8 C 13 128.331 0.3 . 1 . . . . . 17 G C8 . 27452 1 288 . 1 1 17 17 G N1 N 15 144.192 0.3 . 1 . . . . . 17 G N1 . 27452 1 289 . 1 1 17 17 G N2 N 15 75.603 0.3 . 1 . . . . . 17 G N2 . 27452 1 290 . 1 1 17 17 G N7 N 15 235.847 0.3 . 1 . . . . . 17 G N7 . 27452 1 291 . 1 1 17 17 G N9 N 15 168.145 0.3 . 1 . . . . . 17 G N9 . 27452 1 292 . 1 1 18 18 A H1' H 1 5.072 0.02 . 1 . . . . . 18 A H1' . 27452 1 293 . 1 1 18 18 A H2 H 1 8.449 0.02 . 1 . . . . . 18 A H2 . 27452 1 294 . 1 1 18 18 A H2' H 1 3.962 0.02 . 1 . . . . . 18 A H2' . 27452 1 295 . 1 1 18 18 A H3' H 1 4.203 0.02 . 1 . . . . . 18 A H3' . 27452 1 296 . 1 1 35 35 A H5' H 1 3.736 0.02 . 2 . . . . . 18 A H5' . 27452 1 297 . 1 1 35 35 A H5'' H 1 3.621 0.02 . 2 . . . . . 18 A H5'' . 27452 1 298 . 1 1 18 18 A H8 H 1 7.667 0.02 . 1 . . . . . 18 A H8 . 27452 1 299 . 1 1 18 18 A C1' C 13 83.815 0.3 . 1 . . . . . 18 A C1' . 27452 1 300 . 1 1 18 18 A C2 C 13 150.926 0.3 . 1 . . . . . 18 A C2 . 27452 1 301 . 1 1 18 18 A C2' C 13 73.928 0.3 . 1 . . . . . 18 A C2' . 27452 1 302 . 1 1 18 18 A C3' C 13 72.299 0.3 . 1 . . . . . 18 A C3' . 27452 1 303 . 1 1 35 35 A C5' C 13 61.485 0.3 . 1 . . . . . 35 A C5' . 27452 1 304 . 1 1 18 18 A C4 C 13 144.88 0.3 . 1 . . . . . 18 A C4 . 27452 1 305 . 1 1 18 18 A C8 C 13 134.88 0.3 . 1 . . . . . 18 A C8 . 27452 1 306 . 1 1 18 18 A N3 N 15 216.495 0.3 . 1 . . . . . 18 A N3 . 27452 1 307 . 1 1 18 18 A N7 N 15 234.515 0.3 . 1 . . . . . 18 A N7 . 27452 1 308 . 1 1 18 18 A N9 N 15 166.757 0.3 . 1 . . . . . 18 A N9 . 27452 1 309 . 1 1 19 19 C H1' H 1 4.696 0.02 . 1 . . . . . 19 C H1' . 27452 1 310 . 1 1 19 19 C H2' H 1 4.402 0.02 . 1 . . . . . 19 C H2' . 27452 1 311 . 1 1 19 19 C H3' H 1 4.12 0.02 . 1 . . . . . 19 C H3' . 27452 1 312 . 1 1 19 19 C H4' H 1 4.346 0.02 . 1 . . . . . 19 C H4' . 27452 1 313 . 1 1 19 19 C H5 H 1 4.821 0.02 . 1 . . . . . 19 C H5 . 27452 1 314 . 1 1 19 19 C H6 H 1 7.199 0.02 . 1 . . . . . 19 C H6 . 27452 1 315 . 1 1 19 19 C H41 H 1 7.347 0.02 . 2 . . . . . 19 C H41 . 27452 1 316 . 1 1 19 19 C H42 H 1 6.244 0.02 . 2 . . . . . 19 C H42 . 27452 1 317 . 1 1 19 19 C C1' C 13 88.123 0.3 . 1 . . . . . 19 C C1' . 27452 1 318 . 1 1 19 19 C C2' C 13 70.189 0.3 . 1 . . . . . 19 C C2' . 27452 1 319 . 1 1 19 19 C C3' C 13 66.353 0.3 . 1 . . . . . 19 C C3' . 27452 1 320 . 1 1 19 19 C C4' C 13 77.202 0.3 . 1 . . . . . 19 C C4' . 27452 1 321 . 1 1 19 19 C C5 C 13 91.131 0.3 . 1 . . . . . 19 C C5 . 27452 1 322 . 1 1 19 19 C C6 C 13 136.042 0.3 . 1 . . . . . 19 C C6 . 27452 1 323 . 1 1 19 19 C N1 N 15 150.95 0.3 . 1 . . . . . 19 C N1 . 27452 1 324 . 1 1 19 19 C N3 N 15 198.498 0.3 . 1 . . . . . 19 C N3 . 27452 1 325 . 1 1 19 19 C N4 N 15 94.607 0.3 . 1 . . . . . 19 C N4 . 27452 1 326 . 1 1 20 20 G H1 H 1 12.793 0.02 . 1 . . . . . 20 G H1 . 27452 1 327 . 1 1 20 20 G H1' H 1 5.164 0.02 . 1 . . . . . 20 G H1' . 27452 1 328 . 1 1 20 20 G H2' H 1 4.124 0.02 . 1 . . . . . 20 G H2' . 27452 1 329 . 1 1 20 20 G H3' H 1 4.454 0.02 . 1 . . . . . 20 G H3' . 27452 1 330 . 1 1 20 20 G H4' H 1 4.268 0.02 . 1 . . . . . 20 G H4' . 27452 1 331 . 1 1 20 20 G H8 H 1 7.491 0.02 . 1 . . . . . 20 G H8 . 27452 1 332 . 1 1 20 20 G H21 H 1 8.671 0.02 . 2 . . . . . 20 G H21 . 27452 1 333 . 1 1 20 20 G H22 H 1 6.509 0.02 . 2 . . . . . 20 G H22 . 27452 1 334 . 1 1 20 20 G C1' C 13 87.84 0.3 . 1 . . . . . 20 G C1' . 27452 1 335 . 1 1 20 20 G C2 C 13 151.07 0.3 . 1 . . . . . 20 G C2 . 27452 1 336 . 1 1 20 20 G C2' C 13 69.481 0.3 . 1 . . . . . 20 G C2' . 27452 1 337 . 1 1 20 20 G C3' C 13 68.133 0.3 . 1 . . . . . 20 G C3' . 27452 1 338 . 1 1 20 20 G C4' C 13 76.307 0.3 . 1 . . . . . 20 G C4' . 27452 1 339 . 1 1 20 20 G C5 C 13 113.962 0.3 . 1 . . . . . 20 G C5 . 27452 1 340 . 1 1 20 20 G C6 C 13 156.42 0.3 . 1 . . . . . 20 G C6 . 27452 1 341 . 1 1 20 20 G C8 C 13 132.644 0.3 . 1 . . . . . 20 G C8 . 27452 1 342 . 1 1 20 20 G N1 N 15 147.198 0.3 . 1 . . . . . 20 G N1 . 27452 1 343 . 1 1 20 20 G N2 N 15 75.546 0.3 . 1 . . . . . 20 G N2 . 27452 1 344 . 1 1 20 20 G N7 N 15 222.345 0.3 . 1 . . . . . 20 G N7 . 27452 1 345 . 1 1 20 20 G N9 N 15 168.67 0.3 . 1 . . . . . 20 G N9 . 27452 1 346 . 1 1 21 21 U H1' H 1 5.399 0.02 . 1 . . . . . 21 U H1' . 27452 1 347 . 1 1 21 21 U H2' H 1 4.448 0.02 . 1 . . . . . 21 U H2' . 27452 1 348 . 1 1 21 21 U H3 H 1 13.466 0.02 . 1 . . . . . 21 U H3 . 27452 1 349 . 1 1 21 21 U H3' H 1 4.434 0.02 . 1 . . . . . 21 U H3' . 27452 1 350 . 1 1 21 21 U H4' H 1 4.282 0.02 . 1 . . . . . 21 U H4' . 27452 1 351 . 1 1 21 21 U H5 H 1 4.84 0.02 . 1 . . . . . 21 U H5 . 27452 1 352 . 1 1 21 21 U H6 H 1 7.746 0.02 . 1 . . . . . 21 U H6 . 27452 1 353 . 1 1 21 21 U C1' C 13 88.205 0.3 . 1 . . . . . 21 U C1' . 27452 1 354 . 1 1 21 21 U C2 C 13 146.992 0.3 . 1 . . . . . 21 U C2 . 27452 1 355 . 1 1 21 21 U C2' C 13 69.778 0.3 . 1 . . . . . 21 U C2' . 27452 1 356 . 1 1 21 21 U C3' C 13 66.508 0.3 . 1 . . . . . 21 U C3' . 27452 1 357 . 1 1 21 21 U C4 C 13 164.291 0.3 . 1 . . . . . 21 U C4 . 27452 1 358 . 1 1 21 21 U C4' C 13 76.518 0.3 . 1 . . . . . 21 U C4' . 27452 1 359 . 1 1 21 21 U C5 C 13 98.175 0.3 . 1 . . . . . 21 U C5 . 27452 1 360 . 1 1 21 21 U C6 C 13 136.573 0.3 . 1 . . . . . 21 U C6 . 27452 1 361 . 1 1 21 21 U N1 N 15 142.474 0.3 . 1 . . . . . 21 U N1 . 27452 1 362 . 1 1 21 21 U N3 N 15 160.73 0.3 . 1 . . . . . 21 U N3 . 27452 1 363 . 1 1 22 22 G H1 H 1 11.957 0.02 . 1 . . . . . 22 G H1 . 27452 1 364 . 1 1 22 22 G H1' H 1 5.673 0.02 . 1 . . . . . 22 G H1' . 27452 1 365 . 1 1 22 22 G H2' H 1 4.275 0.02 . 1 . . . . . 22 G H2' . 27452 1 366 . 1 1 22 22 G H3' H 1 4.453 0.02 . 1 . . . . . 22 G H3' . 27452 1 367 . 1 1 22 22 G H4' H 1 4.343 0.02 . 1 . . . . . 22 G H4' . 27452 1 368 . 1 1 22 22 G H5' H 1 4.33 0.02 . 2 . . . . . 22 G H5' . 27452 1 369 . 1 1 22 22 G H5'' H 1 3.991 0.02 . 2 . . . . . 22 G H5'' . 27452 1 370 . 1 1 22 22 G H8 H 1 7.582 0.02 . 1 . . . . . 22 G H8 . 27452 1 371 . 1 1 22 22 G H21 H 1 7.205 0.02 . 2 . . . . . 22 G H21 . 27452 1 372 . 1 1 22 22 G C1' C 13 86.523 0.3 . 1 . . . . . 22 G C1' . 27452 1 373 . 1 1 22 22 G C2 C 13 150.174 0.3 . 1 . . . . . 22 G C2 . 27452 1 374 . 1 1 22 22 G C2' C 13 70.4 0.3 . 1 . . . . . 22 G C2' . 27452 1 375 . 1 1 22 22 G C3' C 13 67.704 0.3 . 1 . . . . . 22 G C3' . 27452 1 376 . 1 1 22 22 G C4' C 13 76.566 0.3 . 1 . . . . . 22 G C4' . 27452 1 377 . 1 1 22 22 G C5 C 13 115.366 0.3 . 1 . . . . . 22 G C5 . 27452 1 378 . 1 1 22 22 G C5' C 13 60.269 0.3 . 1 . . . . . 22 G C5' . 27452 1 379 . 1 1 22 22 G C6 C 13 156.304 0.3 . 1 . . . . . 22 G C6 . 27452 1 380 . 1 1 22 22 G C8 C 13 130.95 0.3 . 1 . . . . . 22 G C8 . 27452 1 381 . 1 1 22 22 G N1 N 15 146.288 0.3 . 1 . . . . . 22 G N1 . 27452 1 382 . 1 1 22 22 G N2 N 15 72.351 0.3 . 1 . . . . . 22 G N2 . 27452 1 383 . 1 1 22 22 G N7 N 15 233.759 0.3 . 1 . . . . . 22 G N7 . 27452 1 384 . 1 1 22 22 G N9 N 15 168.396 0.3 . 1 . . . . . 22 G N9 . 27452 1 385 . 1 1 23 23 G H1 H 1 11.284 0.02 . 1 . . . . . 23 G H1 . 27452 1 386 . 1 1 23 23 G H1' H 1 5.52 0.02 . 1 . . . . . 23 G H1' . 27452 1 387 . 1 1 23 23 G H2' H 1 4.352 0.02 . 1 . . . . . 23 G H2' . 27452 1 388 . 1 1 23 23 G H3' H 1 4.146 0.02 . 1 . . . . . 23 G H3' . 27452 1 389 . 1 1 23 23 G H4' H 1 4.288 0.02 . 1 . . . . . 23 G H4' . 27452 1 390 . 1 1 23 23 G H8 H 1 7.076 0.02 . 1 . . . . . 23 G H8 . 27452 1 391 . 1 1 23 23 G H21 H 1 6.141 0.02 . 2 . . . . . 23 G H21 . 27452 1 392 . 1 1 23 23 G H22 H 1 6.141 0.02 . 2 . . . . . 23 G H22 . 27452 1 393 . 1 1 23 23 G C1' C 13 87.685 0.3 . 1 . . . . . 23 G C1' . 27452 1 394 . 1 1 23 23 G C2 C 13 150.053 0.3 . 1 . . . . . 23 G C2 . 27452 1 395 . 1 1 23 23 G C2' C 13 69.859 0.3 . 1 . . . . . 23 G C2' . 27452 1 396 . 1 1 23 23 G C3' C 13 67.34 0.3 . 1 . . . . . 23 G C3' . 27452 1 397 . 1 1 23 23 G C4' C 13 76.687 0.3 . 1 . . . . . 23 G C4' . 27452 1 398 . 1 1 23 23 G C5 C 13 114.709 0.3 . 1 . . . . . 23 G C5 . 27452 1 399 . 1 1 23 23 G C6 C 13 155.493 0.3 . 1 . . . . . 23 G C6 . 27452 1 400 . 1 1 23 23 G C8 C 13 131.092 0.3 . 1 . . . . . 23 G C8 . 27452 1 401 . 1 1 23 23 G N1 N 15 143.897 0.3 . 1 . . . . . 23 G N1 . 27452 1 402 . 1 1 23 23 G N2 N 15 71.957 0.3 . 1 . . . . . 23 G N2 . 27452 1 403 . 1 1 23 23 G N7 N 15 231.768 0.3 . 1 . . . . . 23 G N7 . 27452 1 404 . 1 1 23 23 G N9 N 15 168.675 0.3 . 1 . . . . . 23 G N9 . 27452 1 405 . 1 1 24 24 C H1' H 1 5.25 0.02 . 1 . . . . . 24 C H1' . 27452 1 406 . 1 1 24 24 C H2' H 1 4.275 0.02 . 1 . . . . . 24 C H2' . 27452 1 407 . 1 1 24 24 C H3' H 1 3.915 0.02 . 1 . . . . . 24 C H3' . 27452 1 408 . 1 1 24 24 C H5 H 1 5.096 0.02 . 1 . . . . . 24 C H5 . 27452 1 409 . 1 1 24 24 C H6 H 1 7.362 0.02 . 1 . . . . . 24 C H6 . 27452 1 410 . 1 1 24 24 C H41 H 1 7.898 0.02 . 2 . . . . . 24 C H41 . 27452 1 411 . 1 1 24 24 C H42 H 1 6.678 0.02 . 2 . . . . . 24 C H42 . 27452 1 412 . 1 1 24 24 C C1' C 13 88.021 0.3 . 1 . . . . . 24 C C1' . 27452 1 413 . 1 1 24 24 C C2' C 13 70.058 0.3 . 1 . . . . . 24 C C2' . 27452 1 414 . 1 1 24 24 C C3' C 13 67.385 0.3 . 1 . . . . . 24 C C3' . 27452 1 415 . 1 1 24 24 C C5 C 13 91.992 0.3 . 1 . . . . . 24 C C5 . 27452 1 416 . 1 1 24 24 C C6 C 13 134.292 0.3 . 1 . . . . . 24 C C6 . 27452 1 417 . 1 1 24 24 C N1 N 15 149.767 0.3 . 1 . . . . . 24 C N1 . 27452 1 418 . 1 1 24 24 C N3 N 15 194.768 0.3 . 1 . . . . . 24 C N3 . 27452 1 419 . 1 1 24 24 C N4 N 15 98.313 0.3 . 1 . . . . . 24 C N4 . 27452 1 420 . 1 1 25 25 A H1' H 1 5.665 0.02 . 1 . . . . . 25 A H1' . 27452 1 421 . 1 1 25 25 A H2 H 1 6.878 0.02 . 1 . . . . . 25 A H2 . 27452 1 422 . 1 1 25 25 A H2' H 1 4.339 0.02 . 1 . . . . . 25 A H2' . 27452 1 423 . 1 1 25 25 A H3' H 1 4.302 0.02 . 1 . . . . . 25 A H3' . 27452 1 424 . 1 1 25 25 A H8 H 1 7.608 0.02 . 1 . . . . . 25 A H8 . 27452 1 425 . 1 1 25 25 A C1' C 13 87.838 0.3 . 1 . . . . . 25 A C1' . 27452 1 426 . 1 1 25 25 A C2 C 13 148.087 0.3 . 1 . . . . . 25 A C2 . 27452 1 427 . 1 1 25 25 A C2' C 13 70.095 0.3 . 1 . . . . . 25 A C2' . 27452 1 428 . 1 1 25 25 A C3' C 13 67.754 0.3 . 1 . . . . . 25 A C3' . 27452 1 429 . 1 1 25 25 A C4 C 13 143.1 0.3 . 1 . . . . . 25 A C4 . 27452 1 430 . 1 1 25 25 A C6 C 13 152.852 0.3 . 1 . . . . . 25 A C6 . 27452 1 431 . 1 1 25 25 A C8 C 13 133.893 0.3 . 1 . . . . . 25 A C8 . 27452 1 432 . 1 1 25 25 A N1 N 15 223.701 0.3 . 1 . . . . . 25 A N1 . 27452 1 433 . 1 1 25 25 A N3 N 15 214.314 0.3 . 1 . . . . . 25 A N3 . 27452 1 434 . 1 1 25 25 A N7 N 15 230.259 0.3 . 1 . . . . . 25 A N7 . 27452 1 435 . 1 1 25 25 A N9 N 15 168.716 0.3 . 1 . . . . . 25 A N9 . 27452 1 436 . 1 1 26 26 G H1' H 1 5.03 0.02 . 1 . . . . . 26 G H1' . 27452 1 437 . 1 1 26 26 G H2' H 1 4.172 0.02 . 1 . . . . . 26 G H2' . 27452 1 438 . 1 1 26 26 G H3' H 1 4.336 0.02 . 1 . . . . . 26 G H3' . 27452 1 439 . 1 1 26 26 G H4' H 1 4.138 0.02 . 1 . . . . . 26 G H4' . 27452 1 440 . 1 1 26 26 G H5' H 1 4.158 0.02 . 2 . . . . . 26 G H5' . 27452 1 441 . 1 1 26 26 G H5'' H 1 3.872 0.02 . 2 . . . . . 26 G H5'' . 27452 1 442 . 1 1 26 26 G H8 H 1 7.22 0.02 . 1 . . . . . 26 G H8 . 27452 1 443 . 1 1 26 26 G C1' C 13 86.168 0.3 . 1 . . . . . 26 G C1' . 27452 1 444 . 1 1 26 26 G C2' C 13 69.769 0.3 . 1 . . . . . 26 G C2' . 27452 1 445 . 1 1 26 26 G C3' C 13 69.11 0.3 . 1 . . . . . 26 G C3' . 27452 1 446 . 1 1 26 26 G C4' C 13 77.752 0.3 . 1 . . . . . 26 G C4' . 27452 1 447 . 1 1 26 26 G C5' C 13 60.441 0.3 . 1 . . . . . 26 G C5' . 27452 1 448 . 1 1 26 26 G C8 C 13 132.149 0.3 . 1 . . . . . 26 G C8 . 27452 1 449 . 1 1 26 26 G N7 N 15 234.343 0.3 . 1 . . . . . 26 G N7 . 27452 1 450 . 1 1 26 26 G N9 N 15 167.257 0.3 . 1 . . . . . 26 G N9 . 27452 1 451 . 1 1 27 27 A H1' H 1 5.756 0.02 . 1 . . . . . 27 A H1' . 27452 1 452 . 1 1 27 27 A H2 H 1 7.954 0.02 . 1 . . . . . 27 A H2 . 27452 1 453 . 1 1 27 27 A H2' H 1 4.348 0.02 . 1 . . . . . 27 A H2' . 27452 1 454 . 1 1 27 27 A H3' H 1 4.479 0.02 . 1 . . . . . 27 A H3' . 27452 1 455 . 1 1 27 27 A H4' H 1 4.276 0.02 . 1 . . . . . 27 A H4' . 27452 1 456 . 1 1 27 27 A H5' H 1 4.151 0.02 . 2 . . . . . 27 A H5' . 27452 1 457 . 1 1 27 27 A H5'' H 1 3.889 0.02 . 2 . . . . . 27 A H5'' . 27452 1 458 . 1 1 27 27 A H8 H 1 7.914 0.02 . 1 . . . . . 27 A H8 . 27452 1 459 . 1 1 27 27 A C1' C 13 85.619 0.3 . 1 . . . . . 27 A C1' . 27452 1 460 . 1 1 27 27 A C2 C 13 149.812 0.3 . 1 . . . . . 27 A C2 . 27452 1 461 . 1 1 27 27 A C2' C 13 70.644 0.3 . 1 . . . . . 27 A C2' . 27452 1 462 . 1 1 27 27 A C3' C 13 67.144 0.3 . 1 . . . . . 27 A C3' . 27452 1 463 . 1 1 27 27 A C4 C 13 144.476 0.3 . 1 . . . . . 27 A C4 . 27452 1 464 . 1 1 27 27 A C4' C 13 78.825 0.3 . 1 . . . . . 27 A C4' . 27452 1 465 . 1 1 27 27 A C5' C 13 61.071 0.3 . 1 . . . . . 27 A C5' . 27452 1 466 . 1 1 27 27 A C6 C 13 153.877 0.3 . 1 . . . . . 27 A C6 . 27452 1 467 . 1 1 27 27 A C8 C 13 135.438 0.3 . 1 . . . . . 27 A C8 . 27452 1 468 . 1 1 27 27 A N1 N 15 224.934 0.3 . 1 . . . . . 27 A N1 . 27452 1 469 . 1 1 27 27 A N3 N 15 215.077 0.3 . 1 . . . . . 27 A N3 . 27452 1 470 . 1 1 27 27 A N7 N 15 230.88 0.3 . 1 . . . . . 27 A N7 . 27452 1 471 . 1 1 27 27 A N9 N 15 168.4 0.3 . 1 . . . . . 27 A N9 . 27452 1 472 . 1 1 28 28 U H1' H 1 5.549 0.02 . 1 . . . . . 28 U H1' . 27452 1 473 . 1 1 28 28 U H2' H 1 4.072 0.02 . 1 . . . . . 28 U H2' . 27452 1 474 . 1 1 28 28 U H3' H 1 4.394 0.02 . 1 . . . . . 28 U H3' . 27452 1 475 . 1 1 28 28 U H5 H 1 5.353 0.02 . 1 . . . . . 28 U H5 . 27452 1 476 . 1 1 28 28 U H6 H 1 7.43 0.02 . 1 . . . . . 28 U H6 . 27452 1 477 . 1 1 28 28 U C1' C 13 85.19 0.3 . 1 . . . . . 28 U C1' . 27452 1 478 . 1 1 28 28 U C2' C 13 70.159 0.3 . 1 . . . . . 28 U C2' . 27452 1 479 . 1 1 28 28 U C3' C 13 71.336 0.3 . 1 . . . . . 28 U C3' . 27452 1 480 . 1 1 28 28 U C5 C 13 99.003 0.3 . 1 . . . . . 28 U C5 . 27452 1 481 . 1 1 28 28 U C6 C 13 137.512 0.3 . 1 . . . . . 28 U C6 . 27452 1 482 . 1 1 28 28 U N1 N 15 142.493 0.3 . 1 . . . . . 28 U N1 . 27452 1 483 . 1 1 29 29 U H1' H 1 5.652 0.02 . 1 . . . . . 29 U H1' . 27452 1 484 . 1 1 29 29 U H2' H 1 4.148 0.02 . 1 . . . . . 29 U H2' . 27452 1 485 . 1 1 29 29 U H3' H 1 4.394 0.02 . 1 . . . . . 29 U H3' . 27452 1 486 . 1 1 29 29 U H4' H 1 4.183 0.02 . 1 . . . . . 29 U H4' . 27452 1 487 . 1 1 29 29 U H5 H 1 5.612 0.02 . 1 . . . . . 29 U H5 . 27452 1 488 . 1 1 29 29 U H6 H 1 7.528 0.02 . 1 . . . . . 29 U H6 . 27452 1 489 . 1 1 29 29 U C1' C 13 85.336 0.3 . 1 . . . . . 29 U C1' . 27452 1 490 . 1 1 29 29 U C2' C 13 70.232 0.3 . 1 . . . . . 29 U C2' . 27452 1 491 . 1 1 29 29 U C3' C 13 71.504 0.3 . 1 . . . . . 29 U C3' . 27452 1 492 . 1 1 29 29 U C4' C 13 79.286 0.3 . 1 . . . . . 29 U C4' . 27452 1 493 . 1 1 29 29 U C5 C 13 99.504 0.3 . 1 . . . . . 29 U C5 . 27452 1 494 . 1 1 29 29 U C6 C 13 138.014 0.3 . 1 . . . . . 29 U C6 . 27452 1 495 . 1 1 29 29 U N1 N 15 142.828 0.3 . 1 . . . . . 29 U N1 . 27452 1 496 . 1 1 30 30 G H1' H 1 5.525 0.02 . 1 . . . . . 30 G H1' . 27452 1 497 . 1 1 30 30 G H2' H 1 4.602 0.02 . 1 . . . . . 30 G H2' . 27452 1 498 . 1 1 30 30 G H3' H 1 4.497 0.02 . 1 . . . . . 30 G H3' . 27452 1 499 . 1 1 30 30 G H8 H 1 7.778 0.02 . 1 . . . . . 30 G H8 . 27452 1 500 . 1 1 30 30 G C1' C 13 85.502 0.3 . 1 . . . . . 30 G C1' . 27452 1 501 . 1 1 30 30 G C2' C 13 70.19 0.3 . 1 . . . . . 30 G C2' . 27452 1 502 . 1 1 30 30 G C3' C 13 67.828 0.3 . 1 . . . . . 30 G C3' . 27452 1 503 . 1 1 30 30 G C8 C 13 134.13 0.3 . 1 . . . . . 30 G C8 . 27452 1 504 . 1 1 30 30 G N7 N 15 234.413 0.3 . 1 . . . . . 30 G N7 . 27452 1 505 . 1 1 30 30 G N9 N 15 167.11 0.3 . 1 . . . . . 30 G N9 . 27452 1 506 . 1 1 31 31 A H1' H 1 5.753 0.02 . 1 . . . . . 31 A H1' . 27452 1 507 . 1 1 31 31 A H2 H 1 7.782 0.02 . 1 . . . . . 31 A H2 . 27452 1 508 . 1 1 31 31 A H2' H 1 4.58 0.02 . 1 . . . . . 31 A H2' . 27452 1 509 . 1 1 31 31 A H8 H 1 8.082 0.02 . 1 . . . . . 31 A H8 . 27452 1 510 . 1 1 31 31 A C1' C 13 86.008 0.3 . 1 . . . . . 31 A C1' . 27452 1 511 . 1 1 31 31 A C2 C 13 149.227 0.3 . 1 . . . . . 31 A C2 . 27452 1 512 . 1 1 31 31 A C2' C 13 70.309 0.3 . 1 . . . . . 31 A C2' . 27452 1 513 . 1 1 31 31 A C4 C 13 143.824 0.3 . 1 . . . . . 31 A C4 . 27452 1 514 . 1 1 31 31 A C6 C 13 153.384 0.3 . 1 . . . . . 31 A C6 . 27452 1 515 . 1 1 31 31 A C8 C 13 135.743 0.3 . 1 . . . . . 31 A C8 . 27452 1 516 . 1 1 31 31 A N1 N 15 223.937 0.3 . 1 . . . . . 31 A N1 . 27452 1 517 . 1 1 31 31 A N3 N 15 214.88 0.3 . 1 . . . . . 31 A N3 . 27452 1 518 . 1 1 31 31 A N7 N 15 229.872 0.3 . 1 . . . . . 31 A N7 . 27452 1 519 . 1 1 31 31 A N9 N 15 167.82 0.3 . 1 . . . . . 31 A N9 . 27452 1 520 . 1 1 32 32 A H1' H 1 5.717 0.02 . 1 . . . . . 32 A H1' . 27452 1 521 . 1 1 32 32 A H2 H 1 7.997 0.02 . 1 . . . . . 32 A H2 . 27452 1 522 . 1 1 32 32 A H2' H 1 4.393 0.02 . 1 . . . . . 32 A H2' . 27452 1 523 . 1 1 32 32 A H3' H 1 4.509 0.02 . 1 . . . . . 32 A H3' . 27452 1 524 . 1 1 32 32 A H8 H 1 7.978 0.02 . 1 . . . . . 32 A H8 . 27452 1 525 . 1 1 32 32 A C1' C 13 86.01 0.3 . 1 . . . . . 32 A C1' . 27452 1 526 . 1 1 32 32 A C2 C 13 149.783 0.3 . 1 . . . . . 32 A C2 . 27452 1 527 . 1 1 32 32 A C2' C 13 70.471 0.3 . 1 . . . . . 32 A C2' . 27452 1 528 . 1 1 32 32 A C3' C 13 68.921 0.3 . 1 . . . . . 32 A C3' . 27452 1 529 . 1 1 32 32 A C4 C 13 143.963 0.3 . 1 . . . . . 32 A C4 . 27452 1 530 . 1 1 32 32 A C6 C 13 153.886 0.3 . 1 . . . . . 32 A C6 . 27452 1 531 . 1 1 32 32 A C8 C 13 135.093 0.3 . 1 . . . . . 32 A C8 . 27452 1 532 . 1 1 32 32 A N1 N 15 224.595 0.3 . 1 . . . . . 32 A N1 . 27452 1 533 . 1 1 32 32 A N3 N 15 214.78 0.3 . 1 . . . . . 32 A N3 . 27452 1 534 . 1 1 32 32 A N7 N 15 230.603 0.3 . 1 . . . . . 32 A N7 . 27452 1 535 . 1 1 32 32 A N9 N 15 168.596 0.3 . 1 . . . . . 32 A N9 . 27452 1 536 . 1 1 33 33 U H1' H 1 5.557 0.02 . 1 . . . . . 33 U H1' . 27452 1 537 . 1 1 33 33 U H2' H 1 4.104 0.02 . 1 . . . . . 33 U H2' . 27452 1 538 . 1 1 33 33 U H3' H 1 4.395 0.02 . 1 . . . . . 33 U H3' . 27452 1 539 . 1 1 33 33 U H5 H 1 5.373 0.02 . 1 . . . . . 33 U H5 . 27452 1 540 . 1 1 33 33 U H6 H 1 7.482 0.02 . 1 . . . . . 33 U H6 . 27452 1 541 . 1 1 33 33 U C1' C 13 86.183 0.3 . 1 . . . . . 33 U C1' . 27452 1 542 . 1 1 33 33 U C2' C 13 70.168 0.3 . 1 . . . . . 33 U C2' . 27452 1 543 . 1 1 33 33 U C3' C 13 71.087 0.3 . 1 . . . . . 33 U C3' . 27452 1 544 . 1 1 33 33 U C5 C 13 99.360 0.3 . 1 . . . . . 33 U C5 . 27452 1 545 . 1 1 33 33 U C6 C 13 136.897 0.3 . 1 . . . . . 33 U C6 . 27452 1 546 . 1 1 33 33 U N1 N 15 143.528 0.3 . 1 . . . . . 33 U N1 . 27452 1 547 . 1 1 34 34 U H1' H 1 5.897 0.02 . 1 . . . . . 34 U H1' . 27452 1 548 . 1 1 34 34 U H2' H 1 4.334 0.02 . 1 . . . . . 34 U H2' . 27452 1 549 . 1 1 34 34 U H3' H 1 4.639 0.02 . 1 . . . . . 34 U H3' . 27452 1 550 . 1 1 34 34 U H4' H 1 4.358 0.02 . 1 . . . . . 34 U H4' . 27452 1 551 . 1 1 34 34 U H5 H 1 5.726 0.02 . 1 . . . . . 34 U H5 . 27452 1 552 . 1 1 34 34 U H5' H 1 4.106 0.02 . 2 . . . . . 34 U H5' . 27452 1 553 . 1 1 34 34 U H5'' H 1 4.031 0.02 . 2 . . . . . 34 U H5'' . 27452 1 554 . 1 1 34 34 U H6 H 1 7.719 0.3 . 1 . . . . . 34 U H6 . 27452 1 555 . 1 1 34 34 U C1' C 13 85.678 0.3 . 1 . . . . . 34 U C1' . 27452 1 556 . 1 1 34 34 U C2' C 13 69.937 0.3 . 1 . . . . . 34 U C2' . 27452 1 557 . 1 1 34 34 U C3' C 13 71.081 0.3 . 1 . . . . . 34 U C3' . 27452 1 558 . 1 1 34 34 U C4' C 13 79.708 0.3 . 1 . . . . . 34 U C4' . 27452 1 559 . 1 1 34 34 U C5 C 13 99.726 0.3 . 1 . . . . . 34 U C5 . 27452 1 560 . 1 1 34 34 U C5' C 13 62.102 0.3 . 1 . . . . . 34 U C5' . 27452 1 561 . 1 1 34 34 U C6 C 13 138.449 0.3 . 1 . . . . . 34 U C6 . 27452 1 562 . 1 1 34 34 U N1 N 15 143.287 0.3 . 1 . . . . . 34 U N1 . 27452 1 563 . 1 1 35 35 A H1' H 1 5.786 0.02 . 1 . . . . . 35 A H1' . 27452 1 564 . 1 1 35 35 A H2 H 1 8.263 0.02 . 1 . . . . . 35 A H2 . 27452 1 565 . 1 1 35 35 A H2' H 1 4.755 0.02 . 1 . . . . . 35 A H2' . 27452 1 566 . 1 1 35 35 A H3' H 1 4.613 0.02 . 1 . . . . . 35 A H3' . 27452 1 567 . 1 1 35 35 A H4' H 1 4.343 0.02 . 1 . . . . . 35 A H4' . 27452 1 568 . 1 1 35 35 A H8 H 1 8.252 0.02 . 1 . . . . . 35 A H8 . 27452 1 569 . 1 1 35 35 A H61 H 1 7.758 0.02 . 2 . . . . . 35 A H61 . 27452 1 570 . 1 1 35 35 A H62 H 1 7.01 0.02 . 2 . . . . . 35 A H62 . 27452 1 571 . 1 1 35 35 A C1' C 13 87.528 0.3 . 1 . . . . . 35 A C1' . 27452 1 572 . 1 1 35 35 A C2 C 13 151.853 0.3 . 1 . . . . . 35 A C2 . 27452 1 573 . 1 1 35 35 A C2' C 13 70.242 0.3 . 1 . . . . . 35 A C2' . 27452 1 574 . 1 1 35 35 A C3' C 13 66.53 0.3 . 1 . . . . . 35 A C3' . 27452 1 575 . 1 1 35 35 A C4 C 13 143.066 0.3 . 1 . . . . . 35 A C4 . 27452 1 576 . 1 1 35 35 A C4' C 13 76.714 0.3 . 1 . . . . . 35 A C4' . 27452 1 577 . 1 1 35 35 A C6 C 13 154.723 0.3 . 1 . . . . . 35 A C6 . 27452 1 578 . 1 1 35 35 A C8 C 13 135.893 0.3 . 1 . . . . . 35 A C8 . 27452 1 579 . 1 1 35 35 A N1 N 15 228.715 0.3 . 1 . . . . . 35 A N1 . 27452 1 580 . 1 1 35 35 A N3 N 15 206.807 0.3 . 1 . . . . . 35 A N3 . 27452 1 581 . 1 1 35 35 A N6 N 15 83.06 0.3 . 1 . . . . . 35 A N6 . 27452 1 582 . 1 1 35 35 A N9 N 15 168.729 0.3 . 1 . . . . . 35 A N9 . 27452 1 583 . 1 1 36 36 U H1' H 1 5.32 0.02 . 1 . . . . . 36 U H1' . 27452 1 584 . 1 1 36 36 U H2' H 1 4.166 0.02 . 1 . . . . . 36 U H2' . 27452 1 585 . 1 1 36 36 U H3 H 1 10.931 0.02 . 1 . . . . . 36 U H3 . 27452 1 586 . 1 1 36 36 U H3' H 1 4.253 0.02 . 1 . . . . . 36 U H3' . 27452 1 587 . 1 1 36 36 U H4' H 1 4.379 0.02 . 1 . . . . . 36 U H4' . 27452 1 588 . 1 1 36 36 U H5 H 1 5.197 0.02 . 1 . . . . . 36 U H5 . 27452 1 589 . 1 1 36 36 U H6 H 1 7.439 0.02 . 1 . . . . . 36 U H6 . 27452 1 590 . 1 1 36 36 U C1' C 13 88.693 0.3 . 1 . . . . . 36 U C1' . 27452 1 591 . 1 1 36 36 U C2' C 13 70.067 0.3 . 1 . . . . . 36 U C2' . 27452 1 592 . 1 1 36 36 U C3' C 13 66.434 0.3 . 1 . . . . . 36 U C3' . 27452 1 593 . 1 1 36 36 U C4' C 13 77.237 0.3 . 1 . . . . . 36 U C4' . 27452 1 594 . 1 1 36 36 U C5 C 13 97.566 0.3 . 1 . . . . . 36 U C5 . 27452 1 595 . 1 1 36 36 U C6 C 13 135.005 0.3 . 1 . . . . . 36 U C6 . 27452 1 596 . 1 1 36 36 U N3 N 15 156.962 0.3 . 1 . . . . . 36 U N3 . 27452 1 597 . 1 1 37 37 U H1' H 1 6.071 0.02 . 1 . . . . . 37 U H1' . 27452 1 598 . 1 1 37 37 U H2' H 1 4.152 0.02 . 1 . . . . . 37 U H2' . 27452 1 599 . 1 1 37 37 U H3' H 1 4.397 0.02 . 1 . . . . . 37 U H3' . 27452 1 600 . 1 1 37 37 U H4' H 1 4.618 0.02 . 1 . . . . . 37 U H4' . 27452 1 601 . 1 1 37 37 U H5 H 1 5.664 0.02 . 1 . . . . . 37 U H5 . 27452 1 602 . 1 1 37 37 U H5' H 1 4.138 0.02 . 2 . . . . . 37 U H5' . 27452 1 603 . 1 1 37 37 U H5'' H 1 4.034 0.02 . 2 . . . . . 37 U H5'' . 27452 1 604 . 1 1 37 37 U H6 H 1 7.699 0.3 . 1 . . . . . 37 U H6 . 27452 1 605 . 1 1 37 37 U C1' C 13 84.328 0.3 . 1 . . . . . 37 U C1' . 27452 1 606 . 1 1 37 37 U C2' C 13 69.996 0.3 . 1 . . . . . 37 U C2' . 27452 1 607 . 1 1 37 37 U C3' C 13 71.205 0.3 . 1 . . . . . 37 U C3' . 27452 1 608 . 1 1 37 37 U C4' C 13 80.329 0.3 . 1 . . . . . 37 U C4' . 27452 1 609 . 1 1 37 37 U C5 C 13 100.725 0.3 . 1 . . . . . 37 U C5 . 27452 1 610 . 1 1 37 37 U C5' C 13 62.115 0.3 . 1 . . . . . 37 U C5' . 27452 1 611 . 1 1 37 37 U C6 C 13 137.067 0.3 . 1 . . . . . 37 U C6 . 27452 1 612 . 1 1 37 37 U N1 N 15 141.517 0.3 . 1 . . . . . 37 U N1 . 27452 1 613 . 1 1 38 38 G H1 H 1 12.089 0.02 . 1 . . . . . 38 G H1 . 27452 1 614 . 1 1 38 38 G H1' H 1 5.291 0.02 . 1 . . . . . 38 G H1' . 27452 1 615 . 1 1 38 38 G H2' H 1 4.54 0.02 . 1 . . . . . 38 G H2' . 27452 1 616 . 1 1 38 38 G H3' H 1 3.853 0.02 . 1 . . . . . 38 G H3' . 27452 1 617 . 1 1 38 38 G H4' H 1 4.394 0.02 . 1 . . . . . 38 G H4' . 27452 1 618 . 1 1 38 38 G H5' H 1 4.084 0.02 . 2 . . . . . 38 G H5' . 27452 1 619 . 1 1 38 38 G H5'' H 1 3.988 0.02 . 2 . . . . . 38 G H5'' . 27452 1 620 . 1 1 38 38 G H8 H 1 6.811 0.02 . 1 . . . . . 38 G H8 . 27452 1 621 . 1 1 38 38 G H21 H 1 7.928 0.02 . 2 . . . . . 38 G H21 . 27452 1 622 . 1 1 38 38 G C1' C 13 88.208 0.3 . 1 . . . . . 38 G C1' . 27452 1 623 . 1 1 38 38 G C2 C 13 150.322 0.3 . 1 . . . . . 38 G C2 . 27452 1 624 . 1 1 38 38 G C2' C 13 68.539 0.3 . 1 . . . . . 38 G C2' . 27452 1 625 . 1 1 38 38 G C3' C 13 69.18 0.3 . 1 . . . . . 38 G C3' . 27452 1 626 . 1 1 38 38 G C4' C 13 78.152 0.3 . 1 . . . . . 38 G C4' . 27452 1 627 . 1 1 38 38 G C5 C 13 115.095 0.3 . 1 . . . . . 38 G C5 . 27452 1 628 . 1 1 38 38 G C5' C 13 63.919 0.3 . 1 . . . . . 38 G C5' . 27452 1 629 . 1 1 38 38 G C6 C 13 155.062 0.3 . 1 . . . . . 38 G C6 . 27452 1 630 . 1 1 38 38 G C8 C 13 129.07 0.3 . 1 . . . . . 38 G C8 . 27452 1 631 . 1 1 38 38 G N1 N 15 147.283 0.3 . 1 . . . . . 38 G N1 . 27452 1 632 . 1 1 38 38 G N2 N 15 71.329 0.3 . 1 . . . . . 38 G N2 . 27452 1 633 . 1 1 38 38 G N7 N 15 229.948 0.3 . 1 . . . . . 38 G N7 . 27452 1 634 . 1 1 38 38 G N9 N 15 166.518 0.3 . 1 . . . . . 38 G N9 . 27452 1 635 . 1 1 39 39 G H1 H 1 12.408 0.02 . 1 . . . . . 39 G H1 . 27452 1 636 . 1 1 39 39 G H1' H 1 5.451 0.02 . 1 . . . . . 39 G H1' . 27452 1 637 . 1 1 39 39 G H2' H 1 4.612 0.02 . 1 . . . . . 39 G H2' . 27452 1 638 . 1 1 39 39 G H3' H 1 4.534 0.02 . 1 . . . . . 39 G H3' . 27452 1 639 . 1 1 39 39 G H4' H 1 4.352 0.02 . 1 . . . . . 39 G H4' . 27452 1 640 . 1 1 39 39 G H5' H 1 4.121 0.02 . 2 . . . . . 39 G H5' . 27452 1 641 . 1 1 39 39 G H5'' H 1 4.034 0.02 . 2 . . . . . 39 G H5'' . 27452 1 642 . 1 1 39 39 G H8 H 1 6.902 0.02 . 1 . . . . . 39 G H8 . 27452 1 643 . 1 1 39 39 G H21 H 1 8.228 0.02 . 2 . . . . . 39 G H21 . 27452 1 644 . 1 1 39 39 G C1' C 13 88.196 0.3 . 1 . . . . . 39 G C1' . 27452 1 645 . 1 1 39 39 G C2 C 13 150.199 0.3 . 1 . . . . . 39 G C2 . 27452 1 646 . 1 1 39 39 G C2' C 13 69.625 0.3 . 1 . . . . . 39 G C2' . 27452 1 647 . 1 1 39 39 G C3' C 13 66.608 0.3 . 1 . . . . . 39 G C3' . 27452 1 648 . 1 1 39 39 G C4' C 13 76.829 0.3 . 1 . . . . . 39 G C4' . 27452 1 649 . 1 1 39 39 G C5 C 13 114.618 0.3 . 1 . . . . . 39 G C5 . 27452 1 650 . 1 1 39 39 G C5' C 13 62.064 0.3 . 1 . . . . . 39 G C5' . 27452 1 651 . 1 1 39 39 G C6 C 13 154.881 0.3 . 1 . . . . . 39 G C6 . 27452 1 652 . 1 1 39 39 G C8 C 13 130.334 0.3 . 1 . . . . . 39 G C8 . 27452 1 653 . 1 1 39 39 G N1 N 15 145.185 0.3 . 1 . . . . . 39 G N1 . 27452 1 654 . 1 1 39 39 G N2 N 15 72.393 0.3 . 1 . . . . . 39 G N2 . 27452 1 655 . 1 1 39 39 G N7 N 15 233.042 0.3 . 1 . . . . . 39 G N7 . 27452 1 656 . 1 1 39 39 G N9 N 15 167.48 0.3 . 1 . . . . . 39 G N9 . 27452 1 657 . 1 1 40 40 A H1' H 1 5.658 0.02 . 1 . . . . . 40 A H1' . 27452 1 658 . 1 1 40 40 A H2 H 1 7.443 0.02 . 1 . . . . . 40 A H2 . 27452 1 659 . 1 1 40 40 A H2' H 1 4.452 0.02 . 1 . . . . . 40 A H2' . 27452 1 660 . 1 1 40 40 A H3' H 1 4.349 0.02 . 1 . . . . . 40 A H3' . 27452 1 661 . 1 1 40 40 A H8 H 1 7.839 0.02 . 1 . . . . . 40 A H8 . 27452 1 662 . 1 1 40 40 A H61 H 1 8.475 0.02 . 2 . . . . . 40 A H61 . 27452 1 663 . 1 1 40 40 A H62 H 1 5.878 0.02 . 2 . . . . . 40 A H62 . 27452 1 664 . 1 1 40 40 A C1' C 13 86.854 0.3 . 1 . . . . . 40 A C1' . 27452 1 665 . 1 1 40 40 A C2 C 13 148.806 0.3 . 1 . . . . . 40 A C2 . 27452 1 666 . 1 1 40 40 A C2' C 13 70.156 0.3 . 1 . . . . . 40 A C2' . 27452 1 667 . 1 1 40 40 A C3' C 13 66.9 0.3 . 1 . . . . . 40 A C3' . 27452 1 668 . 1 1 40 40 A C4 C 13 141.438 0.3 . 1 . . . . . 40 A C4 . 27452 1 669 . 1 1 40 40 A C6 C 13 153.967 0.3 . 1 . . . . . 40 A C6 . 27452 1 670 . 1 1 40 40 A C8 C 13 132.768 0.3 . 1 . . . . . 40 A C8 . 27452 1 671 . 1 1 40 40 A N1 N 15 222.49 0.3 . 1 . . . . . 40 A N1 . 27452 1 672 . 1 1 40 40 A N3 N 15 207.78 0.3 . 1 . . . . . 40 A N3 . 27452 1 673 . 1 1 40 40 A N6 N 15 84.014 0.3 . 1 . . . . . 40 A N6 . 27452 1 674 . 1 1 40 40 A N7 N 15 226.752 0.3 . 1 . . . . . 40 A N7 . 27452 1 675 . 1 1 40 40 A N9 N 15 169.971 0.3 . 1 . . . . . 40 A N9 . 27452 1 676 . 1 1 41 41 G H1 H 1 13.733 0.02 . 1 . . . . . 41 G H1 . 27452 1 677 . 1 1 41 41 G H1' H 1 5.289 0.02 . 1 . . . . . 41 G H1' . 27452 1 678 . 1 1 41 41 G H2' H 1 4.08 0.02 . 1 . . . . . 41 G H2' . 27452 1 679 . 1 1 41 41 G H3' H 1 4.215 0.02 . 1 . . . . . 41 G H3' . 27452 1 680 . 1 1 41 41 G H4' H 1 4.217 0.02 . 1 . . . . . 41 G H4' . 27452 1 681 . 1 1 41 41 G H5' H 1 4.253 0.02 . 2 . . . . . 41 G H5' . 27452 1 682 . 1 1 41 41 G H5'' H 1 3.869 0.02 . 2 . . . . . 41 G H5'' . 27452 1 683 . 1 1 41 41 G H8 H 1 6.793 0.02 . 1 . . . . . 41 G H8 . 27452 1 684 . 1 1 41 41 G C1' C 13 86.868 0.3 . 1 . . . . . 41 G C1' . 27452 1 685 . 1 1 41 41 G C2 C 13 151.564 0.3 . 1 . . . . . 41 G C2 . 27452 1 686 . 1 1 41 41 G C2' C 13 69.921 0.3 . 1 . . . . . 41 G C2' . 27452 1 687 . 1 1 41 41 G C3' C 13 66.829 0.3 . 1 . . . . . 41 G C3' . 27452 1 688 . 1 1 41 41 G C4' C 13 76.183 0.3 . 1 . . . . . 41 G C4' . 27452 1 689 . 1 1 41 41 G C5 C 13 114.69 0.3 . 1 . . . . . 41 G C5 . 27452 1 690 . 1 1 41 41 G C5' C 13 59.56 0.3 . 1 . . . . . 41 G C5' . 27452 1 691 . 1 1 41 41 G C6 C 13 155.852 0.3 . 1 . . . . . 41 G C6 . 27452 1 692 . 1 1 41 41 G C8 C 13 128.747 0.3 . 1 . . . . . 41 G C8 . 27452 1 693 . 1 1 41 41 G N1 N 15 147.439 0.3 . 1 . . . . . 41 G N1 . 27452 1 694 . 1 1 41 41 G N7 N 15 233.135 0.3 . 1 . . . . . 41 G N7 . 27452 1 695 . 1 1 41 41 G N9 N 15 168.338 0.3 . 1 . . . . . 41 G N9 . 27452 1 696 . 1 1 42 42 C H1' H 1 5.17 0.02 . 1 . . . . . 42 C H1' . 27452 1 697 . 1 1 42 42 C H2' H 1 4.013 0.02 . 1 . . . . . 42 C H2' . 27452 1 698 . 1 1 42 42 C H3' H 1 4.189 0.02 . 1 . . . . . 42 C H3' . 27452 1 699 . 1 1 42 42 C H4' H 1 4.11 0.02 . 1 . . . . . 42 C H4' . 27452 1 700 . 1 1 42 42 C H5 H 1 5.03 0.02 . 1 . . . . . 42 C H5 . 27452 1 701 . 1 1 42 42 C H6 H 1 7.174 0.02 . 1 . . . . . 42 C H6 . 27452 1 702 . 1 1 42 42 C H41 H 1 8.113 0.02 . 2 . . . . . 42 C H41 . 27452 1 703 . 1 1 42 42 C H42 H 1 6.74 0.02 . 2 . . . . . 42 C H42 . 27452 1 704 . 1 1 42 42 C C1' C 13 88.528 0.3 . 1 . . . . . 42 C C1' . 27452 1 705 . 1 1 42 42 C C2' C 13 70.092 0.3 . 1 . . . . . 42 C C2' . 27452 1 706 . 1 1 42 42 C C3' C 13 66.732 0.3 . 1 . . . . . 42 C C3' . 27452 1 707 . 1 1 42 42 C C4' C 13 76.509 0.3 . 1 . . . . . 42 C C4' . 27452 1 708 . 1 1 42 42 C C5 C 13 92.146 0.3 . 1 . . . . . 42 C C5 . 27452 1 709 . 1 1 42 42 C C6 C 13 134.145 0.3 . 1 . . . . . 42 C C6 . 27452 1 710 . 1 1 42 42 C N1 N 15 149.18 0.3 . 1 . . . . . 42 C N1 . 27452 1 711 . 1 1 42 42 C N3 N 15 196.413 0.3 . 1 . . . . . 42 C N3 . 27452 1 712 . 1 1 42 42 C N4 N 15 97.695 0.3 . 1 . . . . . 42 C N4 . 27452 1 713 . 1 1 43 43 A H1' H 1 6.105 0.02 . 1 . . . . . 43 A H1' . 27452 1 714 . 1 1 43 43 A H2 H 1 7.45 0.02 . 1 . . . . . 43 A H2 . 27452 1 715 . 1 1 43 43 A H2' H 1 4.516 0.02 . 1 . . . . . 43 A H2' . 27452 1 716 . 1 1 43 43 A H3' H 1 4.851 0.02 . 1 . . . . . 43 A H3' . 27452 1 717 . 1 1 43 43 A H4' H 1 4.299 0.02 . 1 . . . . . 43 A H4' . 27452 1 718 . 1 1 43 43 A H5' H 1 4.302 0.02 . 2 . . . . . 43 A H5' . 27452 1 719 . 1 1 43 43 A H5'' H 1 3.942 0.02 . 2 . . . . . 43 A H5'' . 27452 1 720 . 1 1 43 43 A H8 H 1 7.81 0.02 . 1 . . . . . 43 A H8 . 27452 1 721 . 1 1 43 43 A C1' C 13 85.66 0.3 . 1 . . . . . 43 A C1' . 27452 1 722 . 1 1 43 43 A C2 C 13 149.153 0.3 . 1 . . . . . 43 A C2 . 27452 1 723 . 1 1 43 43 A C2' C 13 79.468 0.3 . 1 . . . . . 43 A C2' . 27452 1 724 . 1 1 43 43 A C3' C 13 72.673 0.3 . 1 . . . . . 43 A C3' . 27452 1 725 . 1 1 43 43 A C4 C 13 144.356 0.3 . 1 . . . . . 43 A C4 . 27452 1 726 . 1 1 43 43 A C4' C 13 80.242 0.3 . 1 . . . . . 43 A C4' . 27452 1 727 . 1 1 43 43 A C5' C 13 60.387 0.3 . 1 . . . . . 43 A C5' . 27452 1 728 . 1 1 43 43 A C6 C 13 153.905 0.3 . 1 . . . . . 43 A C6 . 27452 1 729 . 1 1 43 43 A C8 C 13 135.123 0.3 . 1 . . . . . 43 A C8 . 27452 1 730 . 1 1 43 43 A N1 N 15 224.584 0.3 . 1 . . . . . 43 A N1 . 27452 1 731 . 1 1 43 43 A N3 N 15 214.956 0.3 . 1 . . . . . 43 A N3 . 27452 1 732 . 1 1 43 43 A N7 N 15 232.564 0.3 . 1 . . . . . 43 A N7 . 27452 1 733 . 1 1 43 43 A N9 N 15 166.743 0.3 . 1 . . . . . 43 A N9 . 27452 1 734 . 2 2 1 1 SAH H1' H 1 5.111 0.02 . 1 . . . . . 76 SAH H1' . 27452 1 735 . 2 2 1 1 SAH H2 H 1 7.889 0.02 . 1 . . . . . 76 SAH H2 . 27452 1 736 . 2 2 1 1 SAH H2' H 1 3.89 0.02 . 1 . . . . . 76 SAH H2' . 27452 1 737 . 2 2 1 1 SAH H3' H 1 2.124 0.02 . 1 . . . . . 76 SAH H3' . 27452 1 738 . 2 2 1 1 SAH H4' H 1 2.983 0.02 . 1 . . . . . 76 SAH H4' . 27452 1 739 . 2 2 1 1 SAH H5' H 1 2.251 0.02 . 2 . . . . . 76 SAH H5' . 27452 1 740 . 2 2 1 1 SAH H5'' H 1 2.335 0.02 . 2 . . . . . 76 SAH H5'' . 27452 1 741 . 2 2 1 1 SAH H8 H 1 7.397 0.02 . 1 . . . . . 76 SAH H8 . 27452 1 742 . 2 2 1 1 SAH HA H 1 3.777 0.02 . 1 . . . . . 76 SAH HA . 27452 1 743 . 2 2 1 1 SAH HB1 H 1 2.13 0.02 . 4 . . . . . 76 SAH HB1 . 27452 1 744 . 2 2 1 1 SAH HB2 H 1 1.779 0.02 . 4 . . . . . 76 SAH HB2 . 27452 1 745 . 2 2 1 1 SAH HG1 H 1 2.572 0.02 . 4 . . . . . 76 SAH HG1 . 27452 1 746 . 2 2 1 1 SAH HG2 H 1 2.275 0.02 . 4 . . . . . 76 SAH HG2 . 27452 1 747 . 2 2 1 1 SAH C1' C 13 84.04 0.3 . 1 . . . . . 76 SAH C1' . 27452 1 748 . 2 2 1 1 SAH C2 C 13 149.511 0.3 . 1 . . . . . 76 SAH C2 . 27452 1 749 . 2 2 1 1 SAH C2' C 13 72.776 0.3 . 1 . . . . . 76 SAH C2' . 27452 1 750 . 2 2 1 1 SAH C3' C 13 69.243 0.3 . 1 . . . . . 76 SAH C3' . 27452 1 751 . 2 2 1 1 SAH C4' C 13 82.649 0.3 . 1 . . . . . 76 SAH C4' . 27452 1 752 . 2 2 1 1 SAH C5' C 13 30.718 0.3 . 1 . . . . . 76 SAH C5' . 27452 1 753 . 2 2 1 1 SAH C8 C 13 136.526 0.3 . 1 . . . . . 76 SAH C8 . 27452 1 754 . 2 2 1 1 SAH CA C 13 51.175 0.3 . 1 . . . . . 76 SAH CA . 27452 1 755 . 2 2 1 1 SAH CB C 13 28.86 0.3 . 1 . . . . . 76 SAH CB . 27452 1 756 . 2 2 1 1 SAH CG C 13 27.118 0.3 . 1 . . . . . 76 SAH CG . 27452 1 757 . 2 2 1 1 SAH N7 N 15 225.71 0.3 . 1 . . . . . 76 SAH N7 . 27452 1 stop_ save_