data_18974 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18974 _Entry.Title ; Modified Helix 69 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-01-25 _Entry.Accession_date 2013-01-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 JUN JIANG . . . 18974 2 RAVIPRASAD ADURI . . . 18974 3 CHRISTINE CHOW . S. . 18974 4 JOHN SANTALUCIA . . Jr. 18974 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18974 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Helix 69' . 18974 Pseudouridine . 18974 Ribosomal . 18974 RNA . 18974 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18974 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 46 18974 '1H chemical shifts' 155 18974 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-02-17 2013-01-25 update BMRB 'update entry citation' 18974 1 . . 2014-01-02 2013-01-25 original author 'original release' 18974 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18974 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24371282 _Citation.Full_citation . _Citation.Title 'Structure modulation of helix 69 from Escherichia coli 23S ribosomal RNA by pseudouridylations.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jun Jiang . . . 18974 1 2 Raviprasad Aduri . . . 18974 1 3 Christine Chow . S. . 18974 1 4 John Santalucia . . Jr. 18974 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18974 _Assembly.ID 1 _Assembly.Name HELIX_69 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 HELIX_69 1 $HELIX_69 A . yes native no no . . . 18974 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HELIX_69 _Entity.Sf_category entity _Entity.Sf_framecode HELIX_69 _Entity.Entry_ID 18974 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HELIX_69 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GGCCGXAACXAXAACGGUC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6077.715 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 G . 18974 1 2 2 G . 18974 1 3 3 C . 18974 1 4 4 C . 18974 1 5 5 G . 18974 1 6 6 PSU . 18974 1 7 7 A . 18974 1 8 8 A . 18974 1 9 9 C . 18974 1 10 10 PSU . 18974 1 11 11 A . 18974 1 12 12 PSU . 18974 1 13 13 A . 18974 1 14 14 A . 18974 1 15 15 C . 18974 1 16 16 G . 18974 1 17 17 G . 18974 1 18 18 U . 18974 1 19 19 C . 18974 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 18974 1 . G 2 2 18974 1 . C 3 3 18974 1 . C 4 4 18974 1 . G 5 5 18974 1 . PSU 6 6 18974 1 . A 7 7 18974 1 . A 8 8 18974 1 . C 9 9 18974 1 . PSU 10 10 18974 1 . A 11 11 18974 1 . PSU 12 12 18974 1 . A 13 13 18974 1 . A 14 14 18974 1 . C 15 15 18974 1 . G 16 16 18974 1 . G 17 17 18974 1 . U 18 18 18974 1 . C 19 19 18974 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18974 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HELIX_69 . 562 organism . 'Escherichia coli' Enterobacteria . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 18974 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 18974 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HELIX_69 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18974 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PSU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PSU _Chem_comp.Entry_ID 18974 _Chem_comp.ID PSU _Chem_comp.Provenance PDB _Chem_comp.Name PSEUDOURIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code PSU _Chem_comp.PDB_code PSU _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 U _Chem_comp.Three_letter_code PSU _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID U _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 no _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H13 N2 O9 P' _Chem_comp.Formula_weight 324.181 _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 1EVV _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 C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 18974 PSU C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18974 PSU InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1 InChI InChI 1.03 18974 PSU MOBMOJGXNHLLIR-GBNDHIKLSA-N InChIKey InChI 1.03 18974 PSU O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 18974 PSU O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O SMILES CACTVS 3.341 18974 PSU O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O SMILES ACDLabs 10.04 18974 PSU 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 (1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol 'SYSTEMATIC NAME' ACDLabs 10.04 18974 PSU '[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18974 PSU stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 45.951 . -8.341 . 4.943 . -0.870 1.101 4.517 1 . 18974 PSU C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 46.362 . -7.425 . 4.009 . -1.587 -0.035 4.567 2 . 18974 PSU N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 47.688 . -7.503 . 3.694 . -1.510 -0.946 3.580 3 . 18974 PSU C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 48.598 . -8.394 . 4.227 . -0.710 -0.728 2.516 4 . 18974 PSU C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 48.053 . -9.304 . 5.200 . 0.053 0.461 2.453 5 . 18974 PSU C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 46.756 . -9.231 . 5.507 . -0.043 1.357 3.458 6 . 18974 PSU O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 45.614 . -6.612 . 3.505 . -2.316 -0.243 5.518 7 . 18974 PSU O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 49.766 . -8.353 . 3.851 . -0.639 -1.552 1.621 8 . 18974 PSU C1' C1' C1' C1* . C . . S 0 . . . 1 no no . . . . 49.020 . -10.144 . 6.016 . 0.959 0.726 1.278 9 . 18974 PSU C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 49.879 . -9.330 . 6.985 . 2.031 -0.380 1.165 10 . 18974 PSU O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 51.185 . -9.867 . 7.050 . 3.261 0.048 1.751 11 . 18974 PSU C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 49.121 . -9.511 . 8.293 . 2.199 -0.585 -0.357 12 . 18974 PSU C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 48.635 . -10.947 . 8.182 . 1.208 0.418 -0.986 13 . 18974 PSU O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 50.001 . -9.367 . 9.401 . 3.537 -0.286 -0.758 14 . 18974 PSU O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 48.275 . -11.076 . 6.785 . 0.217 0.649 0.042 15 . 18974 PSU C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 47.442 . -11.306 . 9.040 . 0.553 -0.178 -2.233 16 . 18974 PSU O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 46.269 . -10.652 . 8.557 . -0.409 0.741 -2.751 17 . 18974 PSU P P P P . P . . N 0 . . . 1 no no . . . . 44.869 . -10.863 . 9.283 . -1.056 0.052 -4.055 18 . 18974 PSU OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 43.953 . -9.768 . 8.868 . -1.701 -1.222 -3.670 19 . 18974 PSU OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . 45.141 . -11.096 . 10.723 . -2.156 1.039 -4.694 20 . 18974 PSU OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . 44.318 . -12.244 . 8.663 . 0.099 -0.236 -5.138 21 . 18974 PSU HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 45.171 . -8.856 . 4.535 . -0.940 1.745 5.239 22 . 18974 PSU HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 48.028 . -6.837 . 2.999 . -2.033 -1.761 3.631 23 . 18974 PSU H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 46.335 . -9.928 . 6.250 . 0.529 2.273 3.426 24 . 18974 PSU H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 49.706 . -10.634 . 5.286 . 1.432 1.703 1.377 25 . 18974 PSU H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 50.019 . -8.260 . 6.703 . 1.683 -1.298 1.638 26 . 18974 PSU HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 51.718 . -9.361 . 7.651 . 3.905 -0.656 1.596 27 . 18974 PSU H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 48.304 . -8.768 . 8.449 . 1.936 -1.606 -0.635 28 . 18974 PSU H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 49.434 . -11.635 . 8.543 . 1.720 1.348 -1.235 29 . 18974 PSU HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no yes . . . . 49.528 . -9.479 . 10.217 . 4.111 -0.924 -0.312 30 . 18974 PSU H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . 47.301 . -12.409 . 9.115 . 1.315 -0.369 -2.987 31 . 18974 PSU H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 47.625 . -11.088 . 10.118 . 0.058 -1.113 -1.971 32 . 18974 PSU HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 44.305 . -11.222 . 11.156 . -2.517 0.589 -5.470 33 . 18974 PSU HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 43.482 . -12.370 . 9.096 . 0.493 0.617 -5.361 34 . 18974 PSU stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 no N 1 . 18974 PSU 2 . SING N1 C6 no N 2 . 18974 PSU 3 . SING N1 HN1 no N 3 . 18974 PSU 4 . SING C2 N3 no N 4 . 18974 PSU 5 . DOUB C2 O2 no N 5 . 18974 PSU 6 . SING N3 C4 no N 6 . 18974 PSU 7 . SING N3 HN3 no N 7 . 18974 PSU 8 . SING C4 C5 no N 8 . 18974 PSU 9 . DOUB C4 O4 no N 9 . 18974 PSU 10 . DOUB C5 C6 no N 10 . 18974 PSU 11 . SING C5 C1' no N 11 . 18974 PSU 12 . SING C6 H6 no N 12 . 18974 PSU 13 . SING C1' C2' no N 13 . 18974 PSU 14 . SING C1' O4' no N 14 . 18974 PSU 15 . SING C1' H1' no N 15 . 18974 PSU 16 . SING C2' O2' no N 16 . 18974 PSU 17 . SING C2' C3' no N 17 . 18974 PSU 18 . SING C2' H2' no N 18 . 18974 PSU 19 . SING O2' HO2' no N 19 . 18974 PSU 20 . SING C3' C4' no N 20 . 18974 PSU 21 . SING C3' O3' no N 21 . 18974 PSU 22 . SING C3' H3' no N 22 . 18974 PSU 23 . SING C4' O4' no N 23 . 18974 PSU 24 . SING C4' C5' no N 24 . 18974 PSU 25 . SING C4' H4' no N 25 . 18974 PSU 26 . SING O3' HO3' no N 26 . 18974 PSU 27 . SING C5' O5' no N 27 . 18974 PSU 28 . SING C5' H5' no N 28 . 18974 PSU 29 . SING C5' H5'' no N 29 . 18974 PSU 30 . SING O5' P no N 30 . 18974 PSU 31 . DOUB P OP1 no N 31 . 18974 PSU 32 . SING P OP2 no N 32 . 18974 PSU 33 . SING P OP3 no N 33 . 18974 PSU 34 . SING OP2 HOP2 no N 34 . 18974 PSU 35 . SING OP3 HOP3 no N 35 . 18974 PSU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18974 _Sample.ID 1 _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 HELIX_69 'natural abundance' . . 1 $HELIX_69 . . 1.0 . . mM . . . . 18974 1 2 'Potassium Phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 18974 1 3 'Potassium Chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18974 1 4 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 18974 1 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18974 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18974 _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 HELIX_69 'natural abundance' . . 1 $HELIX_69 . . 1.0 . . mM . . . . 18974 2 2 'Potassium Phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 18974 2 3 'Potassium Chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18974 2 4 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 18974 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18974 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18974 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18974 _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' 70 . mM 18974 1 pH 7.3 . pH 18974 1 pressure 1 . atm 18974 1 temperature 310.2 . K 18974 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 18974 _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' 70 . mM 18974 2 pH 7.3 . pH 18974 2 pressure 1 . atm 18974 2 temperature 283.2 . K 18974 2 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18974 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18974 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18974 1 'data analysis' 18974 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18974 _Software.ID 2 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18974 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18974 2 'structure solution' 18974 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18974 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18974 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18974 3 processing 18974 3 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 18974 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18974 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Mercury _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 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 18974 _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 . 700 . . . 18974 1 2 spectrometer_2 Varian Mercury . 400 . . . 18974 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 18974 _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-13C NATURAL ABUNDANCE HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18974 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18974 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18974 1 4 '3D 1H-1H-1H TOCSY-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18974 1 5 '2D 1H-31P HETCOR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18974 1 6 '1D 31P' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18974 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 18974 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 18974 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 18974 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 18974 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _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-13C NATURAL ABUNDANCE HMQC' . . . 18974 1 2 '2D 1H-1H NOESY' . . . 18974 1 3 '2D DQF-COSY' . . . 18974 1 4 '3D 1H-1H-1H TOCSY-NOESY' . . . 18974 1 7 '2D 1H-1H NOESY' . . . 18974 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G C1' C 13 90.134 0.000 1 1 . . . A 1 G C1' . 18974 1 2 . 1 1 1 1 G C8 C 13 136.210 0.000 1 1 . . . A 1 G C8 . 18974 1 3 . 1 1 1 1 G H1' H 1 5.794 0.002 29 1 . . . A 1 G H1' . 18974 1 4 . 1 1 1 1 G H2' H 1 4.814 0.002 26 1 . . . A 1 G H2' . 18974 1 5 . 1 1 1 1 G H3' H 1 4.613 0.003 19 1 . . . A 1 G H3' . 18974 1 6 . 1 1 1 1 G H4' H 1 4.406 0.002 12 1 . . . A 1 G H4' . 18974 1 7 . 1 1 1 1 G H5'' H 1 3.966 0.001 7 2 . . . A 1 G H5'' . 18974 1 8 . 1 1 1 1 G H5' H 1 4.077 0.002 7 2 . . . A 1 G H5' . 18974 1 9 . 1 1 1 1 G H8 H 1 8.084 0.001 31 1 . . . A 1 G H8 . 18974 1 10 . 1 1 2 2 G C1' C 13 90.579 0.000 1 1 . . . A 2 G C1' . 18974 1 11 . 1 1 2 2 G C8 C 13 134.499 0.000 1 1 . . . A 2 G C8 . 18974 1 12 . 1 1 2 2 G H1 H 1 11.843 0.006 6 1 . . . A 2 G H1 . 18974 1 13 . 1 1 2 2 G H1' H 1 5.936 0.001 34 1 . . . A 2 G H1' . 18974 1 14 . 1 1 2 2 G H2' H 1 4.729 0.001 23 1 . . . A 2 G H2' . 18974 1 15 . 1 1 2 2 G H3' H 1 4.602 0.001 19 1 . . . A 2 G H3' . 18974 1 16 . 1 1 2 2 G H4' H 1 4.573 0.003 8 1 . . . A 2 G H4' . 18974 1 17 . 1 1 2 2 G H5'' H 1 4.228 0.001 7 2 . . . A 2 G H5'' . 18974 1 18 . 1 1 2 2 G H5' H 1 4.607 0.002 3 2 . . . A 2 G H5' . 18974 1 19 . 1 1 2 2 G H8 H 1 7.581 0.002 43 1 . . . A 2 G H8 . 18974 1 20 . 1 1 3 3 C C1' C 13 91.180 0.000 1 1 . . . A 3 C C1' . 18974 1 21 . 1 1 3 3 C C5 C 13 94.861 0.000 1 1 . . . A 3 C C5 . 18974 1 22 . 1 1 3 3 C C6 C 13 137.978 0.000 1 1 . . . A 3 C C6 . 18974 1 23 . 1 1 3 3 C H1' H 1 5.585 0.003 26 1 . . . A 3 C H1' . 18974 1 24 . 1 1 3 3 C H2' H 1 4.344 0.001 20 1 . . . A 3 C H2' . 18974 1 25 . 1 1 3 3 C H3' H 1 4.562 0.002 17 1 . . . A 3 C H3' . 18974 1 26 . 1 1 3 3 C H4' H 1 4.469 0.002 8 1 . . . A 3 C H4' . 18974 1 27 . 1 1 3 3 C H41 H 1 8.532 0.003 4 1 . . . A 3 C H41 . 18974 1 28 . 1 1 3 3 C H42 H 1 7.061 0.005 3 1 . . . A 3 C H42 . 18974 1 29 . 1 1 3 3 C H5 H 1 5.510 0.002 18 1 . . . A 3 C H5 . 18974 1 30 . 1 1 3 3 C H5'' H 1 4.156 0.003 6 2 . . . A 3 C H5'' . 18974 1 31 . 1 1 3 3 C H5' H 1 4.588 0.000 4 2 . . . A 3 C H5' . 18974 1 32 . 1 1 3 3 C H6 H 1 7.799 0.002 42 1 . . . A 3 C H6 . 18974 1 33 . 1 1 4 4 C C1' C 13 91.309 0.000 1 1 . . . A 4 C C1' . 18974 1 34 . 1 1 4 4 C C5 C 13 95.575 0.000 1 1 . . . A 4 C C5 . 18974 1 35 . 1 1 4 4 C C6 C 13 138.068 0.000 1 1 . . . A 4 C C6 . 18974 1 36 . 1 1 4 4 C H1' H 1 5.572 0.001 28 1 . . . A 4 C H1' . 18974 1 37 . 1 1 4 4 C H2' H 1 4.607 0.002 19 1 . . . A 4 C H2' . 18974 1 38 . 1 1 4 4 C H3' H 1 4.565 0.002 17 1 . . . A 4 C H3' . 18974 1 39 . 1 1 4 4 C H4' H 1 4.459 0.002 8 1 . . . A 4 C H4' . 18974 1 40 . 1 1 4 4 C H41 H 1 8.450 0.005 2 1 . . . A 4 C H41 . 18974 1 41 . 1 1 4 4 C H42 H 1 6.893 0.001 2 1 . . . A 4 C H42 . 18974 1 42 . 1 1 4 4 C H5 H 1 5.553 0.001 9 1 . . . A 4 C H5 . 18974 1 43 . 1 1 4 4 C H5'' H 1 4.142 0.002 7 2 . . . A 4 C H5'' . 18974 1 44 . 1 1 4 4 C H5' H 1 4.553 0.002 5 2 . . . A 4 C H5' . 18974 1 45 . 1 1 4 4 C H6 H 1 7.759 0.002 47 1 . . . A 4 C H6 . 18974 1 46 . 1 1 5 5 G C1' C 13 90.192 0.000 1 1 . . . A 5 G C1' . 18974 1 47 . 1 1 5 5 G C8 C 13 133.765 0.000 1 1 . . . A 5 G C8 . 18974 1 48 . 1 1 5 5 G H1 H 1 12.872 0.006 6 1 . . . A 5 G H1 . 18974 1 49 . 1 1 5 5 G H1' H 1 5.759 0.002 24 1 . . . A 5 G H1' . 18974 1 50 . 1 1 5 5 G H2' H 1 4.666 0.002 13 1 . . . A 5 G H2' . 18974 1 51 . 1 1 5 5 G H3' H 1 4.600 0.003 12 1 . . . A 5 G H3' . 18974 1 52 . 1 1 5 5 G H4' H 1 4.583 0.003 5 1 . . . A 5 G H4' . 18974 1 53 . 1 1 5 5 G H5'' H 1 4.137 0.002 9 2 . . . A 5 G H5'' . 18974 1 54 . 1 1 5 5 G H5' H 1 4.511 0.001 5 2 . . . A 5 G H5' . 18974 1 55 . 1 1 5 5 G H8 H 1 7.580 0.003 33 1 . . . A 5 G H8 . 18974 1 56 . 1 1 6 6 PSU C6 C 13 136.976 0.000 1 1 . . . A 6 PSU C6 . 18974 1 57 . 1 1 6 6 PSU H1 H 1 10.253 0.002 2 1 . . . A 6 PSU H1 . 18974 1 58 . 1 1 6 6 PSU H1' H 1 4.673 0.002 9 1 . . . A 6 PSU H1' . 18974 1 59 . 1 1 6 6 PSU H2' H 1 4.490 0.003 13 1 . . . A 6 PSU H2' . 18974 1 60 . 1 1 6 6 PSU H3 H 1 13.167 0.003 4 1 . . . A 6 PSU H3 . 18974 1 61 . 1 1 6 6 PSU H3' H 1 4.437 0.002 13 1 . . . A 6 PSU H3' . 18974 1 62 . 1 1 6 6 PSU H4' H 1 4.253 0.003 6 1 . . . A 6 PSU H4' . 18974 1 63 . 1 1 6 6 PSU H5'' H 1 4.062 0.002 5 2 . . . A 6 PSU H5'' . 18974 1 64 . 1 1 6 6 PSU H5' H 1 4.444 0.001 3 2 . . . A 6 PSU H5' . 18974 1 65 . 1 1 6 6 PSU H6 H 1 6.977 0.005 51 1 . . . A 6 PSU H6 . 18974 1 66 . 1 1 7 7 A C1' C 13 90.005 0.000 1 1 . . . A 7 A C1' . 18974 1 67 . 1 1 7 7 A C2 C 13 151.754 0.000 1 1 . . . A 7 A C2 . 18974 1 68 . 1 1 7 7 A C8 C 13 137.285 0.000 1 1 . . . A 7 A C8 . 18974 1 69 . 1 1 7 7 A H1' H 1 5.776 0.001 22 1 . . . A 7 A H1' . 18974 1 70 . 1 1 7 7 A H2 H 1 7.527 0.002 6 1 . . . A 7 A H2 . 18974 1 71 . 1 1 7 7 A H2' H 1 4.569 0.001 12 1 . . . A 7 A H2' . 18974 1 72 . 1 1 7 7 A H3' H 1 4.670 0.000 13 1 . . . A 7 A H3' . 18974 1 73 . 1 1 7 7 A H4' H 1 4.549 0.002 3 1 . . . A 7 A H4' . 18974 1 74 . 1 1 7 7 A H5'' H 1 4.184 0.000 2 2 . . . A 7 A H5'' . 18974 1 75 . 1 1 7 7 A H8 H 1 8.064 0.002 27 1 . . . A 7 A H8 . 18974 1 76 . 1 1 8 8 A C1' C 13 89.592 0.000 1 1 . . . A 8 A C1' . 18974 1 77 . 1 1 8 8 A C2 C 13 152.237 0.000 1 1 . . . A 8 A C2 . 18974 1 78 . 1 1 8 8 A C8 C 13 137.291 0.000 1 1 . . . A 8 A C8 . 18974 1 79 . 1 1 8 8 A H1' H 1 5.657 0.001 35 1 . . . A 8 A H1' . 18974 1 80 . 1 1 8 8 A H2 H 1 7.875 0.001 9 1 . . . A 8 A H2 . 18974 1 81 . 1 1 8 8 A H2' H 1 4.391 0.001 17 1 . . . A 8 A H2' . 18974 1 82 . 1 1 8 8 A H3' H 1 4.516 0.002 12 1 . . . A 8 A H3' . 18974 1 83 . 1 1 8 8 A H4' H 1 4.402 0.002 6 1 . . . A 8 A H4' . 18974 1 84 . 1 1 8 8 A H5'' H 1 4.106 0.000 4 2 . . . A 8 A H5'' . 18974 1 85 . 1 1 8 8 A H5' H 1 4.447 0.001 3 2 . . . A 8 A H5' . 18974 1 86 . 1 1 8 8 A H8 H 1 7.892 0.001 37 1 . . . A 8 A H8 . 18974 1 87 . 1 1 9 9 C C1' C 13 89.682 0.000 1 1 . . . A 9 C C1' . 18974 1 88 . 1 1 9 9 C C5 C 13 95.160 0.000 1 1 . . . A 9 C C5 . 18974 1 89 . 1 1 9 9 C C6 C 13 139.998 0.000 1 1 . . . A 9 C C6 . 18974 1 90 . 1 1 9 9 C H1' H 1 5.588 0.001 27 1 . . . A 9 C H1' . 18974 1 91 . 1 1 9 9 C H2' H 1 4.320 0.003 18 1 . . . A 9 C H2' . 18974 1 92 . 1 1 9 9 C H3' H 1 4.421 0.001 13 1 . . . A 9 C H3' . 18974 1 93 . 1 1 9 9 C H4' H 1 4.275 0.001 9 1 . . . A 9 C H4' . 18974 1 94 . 1 1 9 9 C H5 H 1 5.501 0.002 10 1 . . . A 9 C H5 . 18974 1 95 . 1 1 9 9 C H5'' H 1 4.039 0.000 3 2 . . . A 9 C H5'' . 18974 1 96 . 1 1 9 9 C H5' H 1 4.293 0.001 2 2 . . . A 9 C H5' . 18974 1 97 . 1 1 9 9 C H6 H 1 7.445 0.001 40 1 . . . A 9 C H6 . 18974 1 98 . 1 1 10 10 PSU C6 C 13 139.933 0.000 1 1 . . . A 10 PSU C6 . 18974 1 99 . 1 1 10 10 PSU H1' H 1 4.672 0.002 19 1 . . . A 10 PSU H1' . 18974 1 100 . 1 1 10 10 PSU H2' H 1 4.311 0.003 21 1 . . . A 10 PSU H2' . 18974 1 101 . 1 1 10 10 PSU H3' H 1 4.402 0.001 13 1 . . . A 10 PSU H3' . 18974 1 102 . 1 1 10 10 PSU H4' H 1 4.185 0.004 15 1 . . . A 10 PSU H4' . 18974 1 103 . 1 1 10 10 PSU H5'' H 1 3.955 0.001 3 2 . . . A 10 PSU H5'' . 18974 1 104 . 1 1 10 10 PSU H5' H 1 4.132 0.000 3 2 . . . A 10 PSU H5' . 18974 1 105 . 1 1 10 10 PSU H6 H 1 7.535 0.002 49 1 . . . A 10 PSU H6 . 18974 1 106 . 1 1 11 11 A C1' C 13 88.759 0.000 1 1 . . . A 11 A C1' . 18974 1 107 . 1 1 11 11 A C2 C 13 152.653 0.000 1 1 . . . A 11 A C2 . 18974 1 108 . 1 1 11 11 A C8 C 13 138.526 0.000 1 1 . . . A 11 A C8 . 18974 1 109 . 1 1 11 11 A H1' H 1 6.019 0.001 37 1 . . . A 11 A H1' . 18974 1 110 . 1 1 11 11 A H2 H 1 8.083 0.002 10 1 . . . A 11 A H2 . 18974 1 111 . 1 1 11 11 A H2' H 1 4.822 0.002 21 1 . . . A 11 A H2' . 18974 1 112 . 1 1 11 11 A H3' H 1 4.507 0.001 10 1 . . . A 11 A H3' . 18974 1 113 . 1 1 11 11 A H4' H 1 4.390 0.002 7 1 . . . A 11 A H4' . 18974 1 114 . 1 1 11 11 A H5'' H 1 4.146 0.002 4 2 . . . A 11 A H5'' . 18974 1 115 . 1 1 11 11 A H5' H 1 4.326 0.002 4 2 . . . A 11 A H5' . 18974 1 116 . 1 1 11 11 A H8 H 1 8.216 0.002 42 1 . . . A 11 A H8 . 18974 1 117 . 1 1 12 12 PSU C6 C 13 138.759 0.000 1 1 . . . A 12 PSU C6 . 18974 1 118 . 1 1 12 12 PSU H1' H 1 4.624 0.001 14 1 . . . A 12 PSU H1' . 18974 1 119 . 1 1 12 12 PSU H2' H 1 4.281 0.002 20 1 . . . A 12 PSU H2' . 18974 1 120 . 1 1 12 12 PSU H3' H 1 4.540 0.001 13 1 . . . A 12 PSU H3' . 18974 1 121 . 1 1 12 12 PSU H4' H 1 4.293 0.003 8 1 . . . A 12 PSU H4' . 18974 1 122 . 1 1 12 12 PSU H5'' H 1 4.156 0.000 2 2 . . . A 12 PSU H5'' . 18974 1 123 . 1 1 12 12 PSU H5' H 1 4.375 0.000 2 2 . . . A 12 PSU H5' . 18974 1 124 . 1 1 13 13 A C1' C 13 88.798 0.000 1 1 . . . A 13 A C1' . 18974 1 125 . 1 1 13 13 A C2 C 13 152.234 0.000 1 1 . . . A 13 A C2 . 18974 1 126 . 1 1 13 13 A C8 C 13 138.553 0.000 1 1 . . . A 13 A C8 . 18974 1 127 . 1 1 13 13 A H1' H 1 5.929 0.002 20 1 . . . A 13 A H1' . 18974 1 128 . 1 1 13 13 A H2 H 1 8.042 0.002 10 1 . . . A 13 A H2 . 18974 1 129 . 1 1 13 13 A H2' H 1 4.827 0.001 19 1 . . . A 13 A H2' . 18974 1 130 . 1 1 13 13 A H3' H 1 4.679 0.001 11 1 . . . A 13 A H3' . 18974 1 131 . 1 1 13 13 A H4' H 1 4.423 0.000 2 1 . . . A 13 A H4' . 18974 1 132 . 1 1 13 13 A H5'' H 1 4.152 0.001 2 2 . . . A 13 A H5'' . 18974 1 133 . 1 1 13 13 A H5' H 1 4.384 0.001 2 2 . . . A 13 A H5' . 18974 1 134 . 1 1 13 13 A H8 H 1 8.239 0.001 36 1 . . . A 13 A H8 . 18974 1 135 . 1 1 14 14 A C1' C 13 90.276 0.000 1 1 . . . A 14 A C1' . 18974 1 136 . 1 1 14 14 A C2 C 13 150.849 0.000 1 1 . . . A 14 A C2 . 18974 1 137 . 1 1 14 14 A C8 C 13 137.273 0.000 1 1 . . . A 14 A C8 . 18974 1 138 . 1 1 14 14 A H1' H 1 5.649 0.001 21 1 . . . A 14 A H1' . 18974 1 139 . 1 1 14 14 A H2 H 1 7.693 0.002 11 1 . . . A 14 A H2 . 18974 1 140 . 1 1 14 14 A H2' H 1 4.625 0.002 17 1 . . . A 14 A H2' . 18974 1 141 . 1 1 14 14 A H3' H 1 4.546 0.001 12 1 . . . A 14 A H3' . 18974 1 142 . 1 1 14 14 A H4' H 1 4.533 0.002 3 1 . . . A 14 A H4' . 18974 1 143 . 1 1 14 14 A H5'' H 1 4.235 0.002 3 2 . . . A 14 A H5'' . 18974 1 144 . 1 1 14 14 A H5' H 1 4.450 0.000 2 2 . . . A 14 A H5' . 18974 1 145 . 1 1 14 14 A H8 H 1 8.060 0.002 32 1 . . . A 14 A H8 . 18974 1 146 . 1 1 15 15 C C1' C 13 91.128 0.000 1 1 . . . A 15 C C1' . 18974 1 147 . 1 1 15 15 C C5 C 13 94.799 0.000 1 1 . . . A 15 C C5 . 18974 1 148 . 1 1 15 15 C C6 C 13 137.871 0.000 1 1 . . . A 15 C C6 . 18974 1 149 . 1 1 15 15 C H1' H 1 5.449 0.001 22 1 . . . A 15 C H1' . 18974 1 150 . 1 1 15 15 C H2' H 1 4.457 0.001 20 1 . . . A 15 C H2' . 18974 1 151 . 1 1 15 15 C H3' H 1 4.442 0.002 18 1 . . . A 15 C H3' . 18974 1 152 . 1 1 15 15 C H4' H 1 4.516 0.001 8 1 . . . A 15 C H4' . 18974 1 153 . 1 1 15 15 C H41 H 1 8.237 0.002 2 1 . . . A 15 C H41 . 18974 1 154 . 1 1 15 15 C H42 H 1 6.801 0.002 2 1 . . . A 15 C H42 . 18974 1 155 . 1 1 15 15 C H5 H 1 5.123 0.001 21 1 . . . A 15 C H5 . 18974 1 156 . 1 1 15 15 C H5'' H 1 4.119 0.001 4 2 . . . A 15 C H5'' . 18974 1 157 . 1 1 15 15 C H5' H 1 4.443 0.000 2 2 . . . A 15 C H5' . 18974 1 158 . 1 1 15 15 C H6 H 1 7.378 0.002 41 1 . . . A 15 C H6 . 18974 1 159 . 1 1 16 16 G C1' C 13 90.070 0.000 1 1 . . . A 16 G C1' . 18974 1 160 . 1 1 16 16 G C8 C 13 133.629 0.000 1 1 . . . A 16 G C8 . 18974 1 161 . 1 1 16 16 G H1 H 1 12.489 0.005 7 1 . . . A 16 G H1 . 18974 1 162 . 1 1 16 16 G H1' H 1 5.765 0.003 18 1 . . . A 16 G H1' . 18974 1 163 . 1 1 16 16 G H2' H 1 4.708 0.003 11 1 . . . A 16 G H2' . 18974 1 164 . 1 1 16 16 G H3' H 1 4.601 0.001 11 1 . . . A 16 G H3' . 18974 1 165 . 1 1 16 16 G H4' H 1 4.497 0.001 6 1 . . . A 16 G H4' . 18974 1 166 . 1 1 16 16 G H5'' H 1 4.137 0.001 4 2 . . . A 16 G H5'' . 18974 1 167 . 1 1 16 16 G H5' H 1 4.515 0.000 3 2 . . . A 16 G H5' . 18974 1 168 . 1 1 16 16 G H8 H 1 7.569 0.001 31 1 . . . A 16 G H8 . 18974 1 169 . 1 1 17 17 G C1' C 13 90.470 0.000 1 1 . . . A 17 G C1' . 18974 1 170 . 1 1 17 17 G C8 C 13 133.292 0.000 1 1 . . . A 17 G C8 . 18974 1 171 . 1 1 17 17 G H1 H 1 13.533 0.004 9 1 . . . A 17 G H1 . 18974 1 172 . 1 1 17 17 G H1' H 1 5.759 0.002 15 1 . . . A 17 G H1' . 18974 1 173 . 1 1 17 17 G H2' H 1 4.657 0.001 17 1 . . . A 17 G H2' . 18974 1 174 . 1 1 17 17 G H3' H 1 4.397 0.001 13 1 . . . A 17 G H3' . 18974 1 175 . 1 1 17 17 G H4' H 1 4.498 0.003 5 1 . . . A 17 G H4' . 18974 1 176 . 1 1 17 17 G H5'' H 1 4.107 0.001 6 2 . . . A 17 G H5'' . 18974 1 177 . 1 1 17 17 G H5' H 1 4.521 0.000 2 2 . . . A 17 G H5' . 18974 1 178 . 1 1 17 17 G H8 H 1 7.236 0.001 35 1 . . . A 17 G H8 . 18974 1 179 . 1 1 18 18 U C1' C 13 91.438 0.000 1 1 . . . A 18 U C1' . 18974 1 180 . 1 1 18 18 U C5 C 13 101.387 0.000 1 1 . . . A 18 U C5 . 18974 1 181 . 1 1 18 18 U C6 C 13 137.982 0.000 1 1 . . . A 18 U C6 . 18974 1 182 . 1 1 18 18 U H1' H 1 5.569 0.002 24 1 . . . A 18 U H1' . 18974 1 183 . 1 1 18 18 U H2' H 1 4.173 0.002 20 1 . . . A 18 U H2' . 18974 1 184 . 1 1 18 18 U H3 H 1 12.403 0.005 6 1 . . . A 18 U H3 . 18974 1 185 . 1 1 18 18 U H3' H 1 4.546 0.001 16 1 . . . A 18 U H3' . 18974 1 186 . 1 1 18 18 U H4' H 1 4.433 0.000 6 1 . . . A 18 U H4' . 18974 1 187 . 1 1 18 18 U H5 H 1 5.442 0.002 21 1 . . . A 18 U H5 . 18974 1 188 . 1 1 18 18 U H5'' H 1 4.095 0.001 6 2 . . . A 18 U H5'' . 18974 1 189 . 1 1 18 18 U H5' H 1 4.556 0.001 4 2 . . . A 18 U H5' . 18974 1 190 . 1 1 18 18 U H6 H 1 7.783 0.002 39 1 . . . A 18 U H6 . 18974 1 191 . 1 1 19 19 C C1' C 13 89.986 0.000 1 1 . . . A 19 C C1' . 18974 1 192 . 1 1 19 19 C C5 C 13 95.381 0.000 1 1 . . . A 19 C C5 . 18974 1 193 . 1 1 19 19 C C6 C 13 140.384 0.000 1 1 . . . A 19 C C6 . 18974 1 194 . 1 1 19 19 C H1' H 1 5.939 0.001 16 1 . . . A 19 C H1' . 18974 1 195 . 1 1 19 19 C H2' H 1 4.051 0.004 16 1 . . . A 19 C H2' . 18974 1 196 . 1 1 19 19 C H3' H 1 4.280 0.001 13 1 . . . A 19 C H3' . 18974 1 197 . 1 1 19 19 C H4' H 1 4.182 0.000 6 1 . . . A 19 C H4' . 18974 1 198 . 1 1 19 19 C H5 H 1 5.720 0.002 24 1 . . . A 19 C H5 . 18974 1 199 . 1 1 19 19 C H5'' H 1 4.080 0.001 3 2 . . . A 19 C H5'' . 18974 1 200 . 1 1 19 19 C H5' H 1 4.560 0.000 2 2 . . . A 19 C H5' . 18974 1 201 . 1 1 19 19 C H6 H 1 7.855 0.003 47 1 . . . A 19 C H6 . 18974 1 stop_ save_