data_15081 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15081 _Entry.Title ; U2 snRNA stem I from human ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-12-15 _Entry.Accession_date 2006-12-15 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Dipali Sashital . G. . 15081 2 Vincenzo Venditti . . . 15081 3 Cortney Angers . G. . 15081 4 Gabriel Cornilescu . . . 15081 5 Samuel Butcher . E. . 15081 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15081 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 68 15081 '1H chemical shifts' 124 15081 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 . . 2009-01-30 2006-12-15 update BMRB 'Correction of residue 14' 15081 2 . . 2008-07-17 2006-12-15 update BMRB 'complete entry citation' 15081 1 . . 2007-02-02 2006-12-15 original author 'original release' 15081 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15080 'Chemical shifts of yeast U2 Stem I' 15081 PDB 2O32 'BMRB Entry Tracking System' 15081 PDB 2O33 'BMRB Entry Tracking System' 15081 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15081 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17242306 _Citation.Full_citation . _Citation.Title ; Structure and thermodynamics of a conserved U2 snRNA domain from yeast and human ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev RNA _Citation.Journal_name_full RNA _Citation.Journal_volume 13 _Citation.Journal_issue 3 _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 328 _Citation.Page_last 338 _Citation.Year 2007 _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 Dipali Sashital . G. . 15081 1 2 Vincenzo Venditti . . . 15081 1 3 Cortney Angers . G. . 15081 1 4 Gabriel Cornilescu . . . 15081 1 5 Samuel Butcher . E. . 15081 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID RNA 15081 1 spliceosome 15081 1 'U2 snRNA' 15081 1 'wobble base-pairs' 15081 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15081 _Assembly.ID 1 _Assembly.Name 'Human U2 Stem I' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _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 'Human U2 Stem I' 1 $Human_U2_stem_I A . yes native no no . . . 15081 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2O32 . . 'solution NMR' . structure . 15081 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Human_U2_stem_I _Entity.Sf_category entity _Entity.Sf_framecode Human_U2_stem_I _Entity.Entry_ID 15081 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Human_U2_stem_I _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 ; XCUCXXCCXUUUXGCUAAXA ; _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 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID splicing 15081 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 . PSU . 15081 1 2 . C . 15081 1 3 . U . 15081 1 4 . C . 15081 1 5 . OMG . 15081 1 6 . OMG . 15081 1 7 . C . 15081 1 8 . C . 15081 1 9 . PSU . 15081 1 10 . U . 15081 1 11 . U . 15081 1 12 . U . 15081 1 13 . OMG . 15081 1 14 . G . 15081 1 15 . C . 15081 1 16 . U . 15081 1 17 . A . 15081 1 18 . A . 15081 1 19 . OMG . 15081 1 20 . A . 15081 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 . PSU 1 1 15081 1 . C 2 2 15081 1 . U 3 3 15081 1 . C 4 4 15081 1 . OMG 5 5 15081 1 . OMG 6 6 15081 1 . C 7 7 15081 1 . C 8 8 15081 1 . PSU 9 9 15081 1 . U 10 10 15081 1 . U 11 11 15081 1 . U 12 12 15081 1 . OMG 13 13 15081 1 . G 14 14 15081 1 . C 15 15 15081 1 . U 16 16 15081 1 . A 17 17 15081 1 . A 18 18 15081 1 . OMG 19 19 15081 1 . A 20 20 15081 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 15081 _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 $Human_U2_stem_I . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15081 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 15081 _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 $Human_U2_stem_I . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15081 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 15081 _Chem_comp.ID PSU _Chem_comp.Provenance . _Chem_comp.Name PSEUDOURIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PSU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Oct 5 10:31:27 2011 ; _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 15081 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 15081 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 15081 PSU MOBMOJGXNHLLIR-GBNDHIKLSA-N InChIKey InChI 1.03 15081 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 15081 PSU O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O SMILES CACTVS 3.341 15081 PSU O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O SMILES ACDLabs 10.04 15081 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 15081 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 15081 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 . . N . . N 0 . . . . no no . . . . 45.951 . -8.341 . 4.943 . -0.870 1.101 4.517 1 . 15081 PSU C2 . C2 . . C . . N 0 . . . . no no . . . . 46.362 . -7.425 . 4.009 . -1.587 -0.035 4.567 2 . 15081 PSU N3 . N3 . . N . . N 0 . . . . no no . . . . 47.688 . -7.503 . 3.694 . -1.510 -0.946 3.580 3 . 15081 PSU C4 . C4 . . C . . N 0 . . . . no no . . . . 48.598 . -8.394 . 4.227 . -0.710 -0.728 2.516 4 . 15081 PSU C5 . C5 . . C . . N 0 . . . . no no . . . . 48.053 . -9.304 . 5.200 . 0.053 0.461 2.453 5 . 15081 PSU C6 . C6 . . C . . N 0 . . . . no no . . . . 46.756 . -9.231 . 5.507 . -0.043 1.357 3.458 6 . 15081 PSU O2 . O2 . . O . . N 0 . . . . no no . . . . 45.614 . -6.612 . 3.505 . -2.316 -0.243 5.518 7 . 15081 PSU O4 . O4 . . O . . N 0 . . . . no no . . . . 49.766 . -8.353 . 3.851 . -0.639 -1.552 1.621 8 . 15081 PSU C1' . C1' . . C . . S 0 . . . . no no . . . . 49.020 . -10.144 . 6.016 . 0.959 0.726 1.278 9 . 15081 PSU C2' . C2' . . C . . R 0 . . . . no no . . . . 49.879 . -9.330 . 6.985 . 2.031 -0.380 1.165 10 . 15081 PSU O2' . O2' . . O . . N 0 . . . . no no . . . . 51.185 . -9.867 . 7.050 . 3.261 0.048 1.751 11 . 15081 PSU C3' . C3' . . C . . S 0 . . . . no no . . . . 49.121 . -9.511 . 8.293 . 2.199 -0.585 -0.357 12 . 15081 PSU C4' . C4' . . C . . R 0 . . . . no no . . . . 48.635 . -10.947 . 8.182 . 1.208 0.418 -0.986 13 . 15081 PSU O3' . O3' . . O . . N 0 . . . . no no . . . . 50.001 . -9.367 . 9.401 . 3.537 -0.286 -0.758 14 . 15081 PSU O4' . O4' . . O . . N 0 . . . . no no . . . . 48.275 . -11.076 . 6.785 . 0.217 0.649 0.042 15 . 15081 PSU C5' . C5' . . C . . N 0 . . . . no no . . . . 47.442 . -11.306 . 9.040 . 0.553 -0.178 -2.233 16 . 15081 PSU O5' . O5' . . O . . N 0 . . . . no no . . . . 46.269 . -10.652 . 8.557 . -0.409 0.741 -2.751 17 . 15081 PSU P . P . . P . . N 0 . . . . no no . . . . 44.869 . -10.863 . 9.283 . -1.056 0.052 -4.055 18 . 15081 PSU OP1 . OP1 . . O . . N 0 . . . . no no . . . . 43.953 . -9.768 . 8.868 . -1.701 -1.222 -3.670 19 . 15081 PSU OP2 . OP2 . . O . . N 0 . . . . no no . . . . 45.141 . -11.096 . 10.723 . -2.156 1.039 -4.694 20 . 15081 PSU OP3 . OP3 . . O . . N 0 . . . . no yes . . . . 44.318 . -12.244 . 8.663 . 0.099 -0.236 -5.138 21 . 15081 PSU HN1 . HN1 . . H . . N 0 . . . . no no . . . . 45.171 . -8.856 . 4.535 . -0.940 1.745 5.239 22 . 15081 PSU HN3 . HN3 . . H . . N 0 . . . . no no . . . . 48.028 . -6.837 . 2.999 . -2.033 -1.761 3.631 23 . 15081 PSU H6 . H6 . . H . . N 0 . . . . no no . . . . 46.335 . -9.928 . 6.250 . 0.529 2.273 3.426 24 . 15081 PSU H1' . H1' . . H . . N 0 . . . . no no . . . . 49.706 . -10.634 . 5.286 . 1.432 1.703 1.377 25 . 15081 PSU H2' . H2' . . H . . N 0 . . . . no no . . . . 50.019 . -8.260 . 6.703 . 1.683 -1.298 1.638 26 . 15081 PSU HO2' . HO2' . . H . . N 0 . . . . no no . . . . 51.718 . -9.361 . 7.651 . 3.905 -0.656 1.596 27 . 15081 PSU H3' . H3' . . H . . N 0 . . . . no no . . . . 48.304 . -8.768 . 8.449 . 1.936 -1.606 -0.635 28 . 15081 PSU H4' . H4' . . H . . N 0 . . . . no no . . . . 49.434 . -11.635 . 8.543 . 1.720 1.348 -1.235 29 . 15081 PSU HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 49.528 . -9.479 . 10.217 . 4.111 -0.924 -0.312 30 . 15081 PSU H5' . H5' . . H . . N 0 . . . . no no . . . . 47.301 . -12.409 . 9.115 . 1.315 -0.369 -2.987 31 . 15081 PSU H5'' . H5'' . . H . . N 0 . . . . no no . . . . 47.625 . -11.088 . 10.118 . 0.058 -1.113 -1.971 32 . 15081 PSU HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 44.305 . -11.222 . 11.156 . -2.517 0.589 -5.470 33 . 15081 PSU HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 43.482 . -12.370 . 9.096 . 0.493 0.617 -5.361 34 . 15081 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 . 15081 PSU 2 . SING N1 C6 no N 2 . 15081 PSU 3 . SING N1 HN1 no N 3 . 15081 PSU 4 . SING C2 N3 no N 4 . 15081 PSU 5 . DOUB C2 O2 no N 5 . 15081 PSU 6 . SING N3 C4 no N 6 . 15081 PSU 7 . SING N3 HN3 no N 7 . 15081 PSU 8 . SING C4 C5 no N 8 . 15081 PSU 9 . DOUB C4 O4 no N 9 . 15081 PSU 10 . DOUB C5 C6 no N 10 . 15081 PSU 11 . SING C5 C1' no N 11 . 15081 PSU 12 . SING C6 H6 no N 12 . 15081 PSU 13 . SING C1' C2' no N 13 . 15081 PSU 14 . SING C1' O4' no N 14 . 15081 PSU 15 . SING C1' H1' no N 15 . 15081 PSU 16 . SING C2' O2' no N 16 . 15081 PSU 17 . SING C2' C3' no N 17 . 15081 PSU 18 . SING C2' H2' no N 18 . 15081 PSU 19 . SING O2' HO2' no N 19 . 15081 PSU 20 . SING C3' C4' no N 20 . 15081 PSU 21 . SING C3' O3' no N 21 . 15081 PSU 22 . SING C3' H3' no N 22 . 15081 PSU 23 . SING C4' O4' no N 23 . 15081 PSU 24 . SING C4' C5' no N 24 . 15081 PSU 25 . SING C4' H4' no N 25 . 15081 PSU 26 . SING O3' HO3' no N 26 . 15081 PSU 27 . SING C5' O5' no N 27 . 15081 PSU 28 . SING C5' H5' no N 28 . 15081 PSU 29 . SING C5' H5'' no N 29 . 15081 PSU 30 . SING O5' P no N 30 . 15081 PSU 31 . DOUB P OP1 no N 31 . 15081 PSU 32 . SING P OP2 no N 32 . 15081 PSU 33 . SING P OP3 no N 33 . 15081 PSU 34 . SING OP2 HOP2 no N 34 . 15081 PSU 35 . SING OP3 HOP3 no N 35 . 15081 PSU stop_ save_ save_chem_comp_OMG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OMG _Chem_comp.Entry_ID 15081 _Chem_comp.ID OMG _Chem_comp.Provenance . _Chem_comp.Name O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code OMG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code OMG _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID G _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H16 N5 O8 P' _Chem_comp.Formula_weight 377.247 _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 PDBe _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Oct 5 10:32:09 2011 ; _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 COC1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 15081 OMG CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15081 OMG CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N SMILES_CANONICAL CACTVS 3.341 15081 OMG CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N SMILES CACTVS 3.341 15081 OMG InChI=1S/C11H16N5O8P/c1-22-7-6(17)4(2-23-25(19,20)21)24-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1 InChI InChI 1.03 15081 OMG O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3OC)COP(=O)(O)O SMILES ACDLabs 10.04 15081 OMG YPMKZCOIEXUDSS-KQYNXXCUSA-N InChIKey InChI 1.03 15081 OMG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2'-O-methylguanosine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 15081 OMG '[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15081 OMG 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 P . P . . P . . N 0 . . . . no no . . . . 45.929 . -11.724 . -9.936 . -0.979 -0.095 5.018 1 . 15081 OMG OP1 . OP1 . . O . . N 0 . . . . no no . . . . 47.281 . -11.168 . -10.229 . -1.507 1.252 4.711 2 . 15081 OMG OP2 . OP2 . . O . . N 0 . . . . no no . . . . 45.451 . -12.911 . -10.688 . -2.139 -0.985 5.693 3 . 15081 OMG OP3 . OP3 . . O . . N 0 . . . . no yes . . . . 45.909 . -12.056 . -8.362 . 0.259 0.032 6.038 4 . 15081 OMG O5' . O5' . . O . . N 0 . . . . no no . . . . 44.838 . -10.567 . -10.081 . -0.484 -0.801 3.658 5 . 15081 OMG C5' . C5' . . C . . N 0 . . . . no no . . . . 44.341 . -10.172 . -11.354 . 0.539 0.031 3.110 6 . 15081 OMG C4' . C4' . . C . . R 0 . . . . no no . . . . 42.919 . -10.642 . -11.518 . 1.055 -0.585 1.808 7 . 15081 OMG O4' . O4' . . O . . N 0 . . . . no no . . . . 42.948 . -12.084 . -11.586 . -0.007 -0.656 0.842 8 . 15081 OMG C3' . C3' . . C . . R 0 . . . . no no . . . . 42.003 . -10.350 . -10.339 . 2.160 0.305 1.208 9 . 15081 OMG O3' . O3' . . O . . N 0 . . . . no no . . . . 41.414 . -9.045 . -10.427 . 3.388 -0.417 1.105 10 . 15081 OMG C2' . C2' . . C . . R 0 . . . . no no . . . . 40.956 . -11.462 . -10.434 . 1.629 0.674 -0.197 11 . 15081 OMG O2' . O2' . . O . . N 0 . . . . no no . . . . 39.789 . -11.150 . -11.234 . 2.678 0.628 -1.167 12 . 15081 OMG CM2 . CM2 . . C . . N 0 . . . . no no . . . . 38.628 . -12.015 . -11.167 . 3.193 1.956 -1.281 13 . 15081 OMG C1' . C1' . . C . . R 0 . . . . no no . . . . 41.739 . -12.604 . -11.079 . 0.588 -0.444 -0.455 14 . 15081 OMG N9 . N9 . . N . . N 0 . . . . yes no . . . . 42.060 . -13.707 . -10.184 . -0.422 -0.001 -1.420 15 . 15081 OMG C8 . C8 . . C . . N 0 . . . . yes no . . . . 43.300 . -14.265 . -9.969 . -1.557 0.700 -1.135 16 . 15081 OMG N7 . N7 . . N . . N 0 . . . . yes no . . . . 43.276 . -15.280 . -9.148 . -2.223 0.924 -2.230 17 . 15081 OMG C5 . C5 . . C . . N 0 . . . . yes no . . . . 41.939 . -15.396 . -8.787 . -1.559 0.380 -3.278 18 . 15081 OMG C6 . C6 . . C . . N 0 . . . . no no . . . . 41.291 . -16.337 . -7.928 . -1.802 0.313 -4.670 19 . 15081 OMG O6 . O6 . . O . . N 0 . . . . no no . . . . 41.795 . -17.285 . -7.284 . -2.799 0.820 -5.156 20 . 15081 OMG N1 . N1 . . N . . N 0 . . . . no no . . . . 39.914 . -16.094 . -7.854 . -0.902 -0.327 -5.449 21 . 15081 OMG C2 . C2 . . C . . N 0 . . . . no no . . . . 39.243 . -15.078 . -8.517 . 0.208 -0.890 -4.895 22 . 15081 OMG N2 . N2 . . N . . N 0 . . . . no no . . . . 37.913 . -15.004 . -8.308 . 1.105 -1.535 -5.710 23 . 15081 OMG N3 . N3 . . N . . N 0 . . . . no no . . . . 39.836 . -14.202 . -9.322 . 0.445 -0.834 -3.604 24 . 15081 OMG C4 . C4 . . C . . N 0 . . . . yes no . . . . 41.174 . -14.420 . -9.409 . -0.397 -0.213 -2.772 25 . 15081 OMG HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 44.589 . -13.265 . -10.501 . -2.406 -0.528 6.502 26 . 15081 OMG HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 45.047 . -12.410 . -8.175 . 0.573 -0.866 6.211 27 . 15081 OMG H5' . H5' . . H . . N 0 . . . . no no . . . . 44.440 . -9.073 . -11.519 . 1.359 0.115 3.822 28 . 15081 OMG H5'' . H5'' . . H . . N 0 . . . . no no . . . . 44.995 . -10.521 . -12.185 . 0.131 1.021 2.906 29 . 15081 OMG H4' . H4' . . H . . N 0 . . . . no no . . . . 42.530 . -10.110 . -12.417 . 1.448 -1.583 2.001 30 . 15081 OMG H3' . H3' . . H . . N 0 . . . . no no . . . . 42.539 . -10.340 . -9.361 . 2.296 1.203 1.812 31 . 15081 OMG HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 40.842 . -8.862 . -9.690 . 3.670 -0.619 2.008 32 . 15081 OMG H2' . H2' . . H . . N 0 . . . . no no . . . . 40.524 . -11.676 . -9.428 . 1.152 1.655 -0.188 33 . 15081 OMG HM21 . HM21 . . H . . N 0 . . . . no no . . . . 37.729 . -11.774 . -11.782 . 4.000 1.971 -2.014 34 . 15081 OMG HM22 . HM22 . . H . . N 0 . . . . no no . . . . 38.947 . -13.058 . -11.394 . 2.397 2.628 -1.604 35 . 15081 OMG HM23 . HM23 . . H . . N 0 . . . . no no . . . . 38.314 . -12.108 . -10.101 . 3.574 2.283 -0.314 36 . 15081 OMG H1' . H1' . . H . . N 0 . . . . no no . . . . 41.077 . -13.024 . -11.872 . 1.079 -1.351 -0.805 37 . 15081 OMG H8 . H8 . . H . . N 0 . . . . no no . . . . 44.245 . -13.923 . -10.422 . -1.856 1.023 -0.149 38 . 15081 OMG HN1 . HN1 . . H . . N 0 . . . . no no . . . . 39.351 . -16.709 . -7.266 . -1.047 -0.387 -6.406 39 . 15081 OMG HN21 . HN21 . . H . . N 0 . . . . no no . . . . 37.419 . -14.256 . -8.795 . 1.900 -1.941 -5.331 40 . 15081 OMG HN22 . HN22 . . H . . N 0 . . . . no no . . . . 37.724 . -14.945 . -7.307 . 0.943 -1.585 -6.665 41 . 15081 OMG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB P OP1 no N 1 . 15081 OMG 2 . SING P OP2 no N 2 . 15081 OMG 3 . SING P OP3 no N 3 . 15081 OMG 4 . SING P O5' no N 4 . 15081 OMG 5 . SING OP2 HOP2 no N 5 . 15081 OMG 6 . SING OP3 HOP3 no N 6 . 15081 OMG 7 . SING O5' C5' no N 7 . 15081 OMG 8 . SING C5' C4' no N 8 . 15081 OMG 9 . SING C5' H5' no N 9 . 15081 OMG 10 . SING C5' H5'' no N 10 . 15081 OMG 11 . SING C4' O4' no N 11 . 15081 OMG 12 . SING C4' C3' no N 12 . 15081 OMG 13 . SING C4' H4' no N 13 . 15081 OMG 14 . SING O4' C1' no N 14 . 15081 OMG 15 . SING C3' O3' no N 15 . 15081 OMG 16 . SING C3' C2' no N 16 . 15081 OMG 17 . SING C3' H3' no N 17 . 15081 OMG 18 . SING O3' HO3' no N 18 . 15081 OMG 19 . SING C2' O2' no N 19 . 15081 OMG 20 . SING C2' C1' no N 20 . 15081 OMG 21 . SING C2' H2' no N 21 . 15081 OMG 22 . SING O2' CM2 no N 22 . 15081 OMG 23 . SING CM2 HM21 no N 23 . 15081 OMG 24 . SING CM2 HM22 no N 24 . 15081 OMG 25 . SING CM2 HM23 no N 25 . 15081 OMG 26 . SING C1' N9 no N 26 . 15081 OMG 27 . SING C1' H1' no N 27 . 15081 OMG 28 . SING N9 C8 yes N 28 . 15081 OMG 29 . SING N9 C4 yes N 29 . 15081 OMG 30 . DOUB C8 N7 yes N 30 . 15081 OMG 31 . SING C8 H8 no N 31 . 15081 OMG 32 . SING N7 C5 yes N 32 . 15081 OMG 33 . SING C5 C6 no N 33 . 15081 OMG 34 . DOUB C5 C4 yes N 34 . 15081 OMG 35 . DOUB C6 O6 no N 35 . 15081 OMG 36 . SING C6 N1 no N 36 . 15081 OMG 37 . SING N1 C2 no N 37 . 15081 OMG 38 . SING N1 HN1 no N 38 . 15081 OMG 39 . SING C2 N2 no N 39 . 15081 OMG 40 . DOUB C2 N3 no N 40 . 15081 OMG 41 . SING N2 HN21 no N 41 . 15081 OMG 42 . SING N2 HN22 no N 42 . 15081 OMG 43 . SING N3 C4 no N 43 . 15081 OMG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15081 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Human U2 stem I' 'natural abundance' . . 1 $Human_U2_stem_I . . 0.5 . . mM . . . . 15081 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 15081 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15081 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 15081 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15081 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Human U2 stem I' 'natural abundance' . . 1 $Human_U2_stem_I . . 0.5 . . mM . . . . 15081 2 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 15081 2 3 D2O 'natural abundance' . . . . . . 99.99 . . % . . . . 15081 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 15081 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Human U2 stem I' 'natural abundance' . . 1 $Human_U2_stem_I . . 0.5 . . mM . . . . 15081 3 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 15081 3 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 15081 3 4 'Pf1 phage' 'natural abundance' . . . . . . 17 . . w/v . . . . 15081 3 5 D2O 'natural abundance' . . . . . . 99.99 . . % . . . . 15081 3 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 15081 _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 pH 7.0 . pH 15081 1 temperature 283 . K 15081 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 15081 _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 pH 7.0 . pH 15081 2 temperature 303 . K 15081 2 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15081 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15081 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15081 1 processing 15081 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15081 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15081 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15081 2 'data analysis' 15081 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15081 _Software.ID 3 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15081 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15081 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15081 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15081 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15081 4 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 15081 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 15081 _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 DMX . 750 . . . 15081 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 15081 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15081 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15081 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15081 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 anisotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15081 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15081 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 15081 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 15081 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . 1 $entry_citation . . 1 $entry_citation 15081 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 15081 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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-1H NOESY' . . . 15081 1 2 '2D 1H-1H NOESY' . . . 15081 1 3 '2D 1H-13C HSQC' . . . 15081 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 PSU C1' C 13 83.147 0.000 . 1 . . . . 1 PSU C1' . 15081 1 2 . 1 1 1 1 PSU C5' C 13 63.254 0.042 . 1 . . . . 1 PSU C5' . 15081 1 3 . 1 1 1 1 PSU C6 C 13 142.687 0.000 . 1 . . . . 1 PSU C6 . 15081 1 4 . 1 1 1 1 PSU H1' H 1 4.803 0.001 . 1 . . . . 1 PSU H1' . 15081 1 5 . 1 1 1 1 PSU H2' H 1 4.544 0.002 . 1 . . . . 1 PSU H2' . 15081 1 6 . 1 1 1 1 PSU H5' H 1 3.976 0.001 . 1 . . . . 1 PSU H5' . 15081 1 7 . 1 1 1 1 PSU H5'' H 1 3.827 0.001 . 1 . . . . 1 PSU H5'' . 15081 1 8 . 1 1 1 1 PSU H6 H 1 7.743 0.002 . 1 . . . . 1 PSU H6 . 15081 1 9 . 1 1 2 2 C C1' C 13 94.131 0.000 . 1 . . . . 2 C C1' . 15081 1 10 . 1 1 2 2 C C5 C 13 97.848 0.000 . 1 . . . . 2 C C5 . 15081 1 11 . 1 1 2 2 C C6 C 13 142.449 0.000 . 1 . . . . 2 C C6 . 15081 1 12 . 1 1 2 2 C H1' H 1 5.640 0.000 . 1 . . . . 2 C H1' . 15081 1 13 . 1 1 2 2 C H2' H 1 4.444 0.002 . 1 . . . . 2 C H2' . 15081 1 14 . 1 1 2 2 C H41 H 1 8.522 0.001 . 1 . . . . 2 C H41 . 15081 1 15 . 1 1 2 2 C H42 H 1 7.104 0.004 . 1 . . . . 2 C H42 . 15081 1 16 . 1 1 2 2 C H5 H 1 5.827 0.002 . 1 . . . . 2 C H5 . 15081 1 17 . 1 1 2 2 C H5'' H 1 4.136 0.002 . 1 . . . . 2 C H5'' . 15081 1 18 . 1 1 2 2 C H6 H 1 8.021 0.003 . 1 . . . . 2 C H6 . 15081 1 19 . 1 1 3 3 U C1' C 13 93.900 0.000 . 1 . . . . 3 U C1' . 15081 1 20 . 1 1 3 3 U C2' C 13 76.520 0.000 . 1 . . . . 3 U C2' . 15081 1 21 . 1 1 3 3 U C5 C 13 103.600 0.000 . 1 . . . . 3 U C5 . 15081 1 22 . 1 1 3 3 U H1' H 1 5.483 0.000 . 1 . . . . 3 U H1' . 15081 1 23 . 1 1 3 3 U H2' H 1 4.613 0.001 . 1 . . . . 3 U H2' . 15081 1 24 . 1 1 3 3 U H3 H 1 13.972 0.003 . 1 . . . . 3 U H3 . 15081 1 25 . 1 1 3 3 U H5 H 1 5.490 0.002 . 1 . . . . 3 U H5 . 15081 1 26 . 1 1 3 3 U H5'' H 1 4.113 0.000 . 1 . . . . 3 U H5'' . 15081 1 27 . 1 1 3 3 U H6 H 1 7.790 0.002 . 1 . . . . 3 U H6 . 15081 1 28 . 1 1 4 4 C C1' C 13 93.116 0.000 . 1 . . . . 4 C C1' . 15081 1 29 . 1 1 4 4 C C5 C 13 98.777 0.000 . 1 . . . . 4 C C5 . 15081 1 30 . 1 1 4 4 C C6 C 13 141.848 0.000 . 1 . . . . 4 C C6 . 15081 1 31 . 1 1 4 4 C H1' H 1 5.665 0.001 . 1 . . . . 4 C H1' . 15081 1 32 . 1 1 4 4 C H2' H 1 4.450 0.001 . 1 . . . . 4 C H2' . 15081 1 33 . 1 1 4 4 C H5 H 1 5.971 0.003 . 1 . . . . 4 C H5 . 15081 1 34 . 1 1 4 4 C H5'' H 1 4.115 0.000 . 1 . . . . 4 C H5'' . 15081 1 35 . 1 1 4 4 C H6 H 1 8.008 0.002 . 1 . . . . 4 C H6 . 15081 1 36 . 1 1 5 5 OMG C1' C 13 89.251 0.000 . 1 . . . . 5 OMG C1' . 15081 1 37 . 1 1 5 5 OMG C2' C 13 83.575 0.000 . 1 . . . . 5 OMG C2' . 15081 1 38 . 1 1 5 5 OMG C8 C 13 137.960 0.000 . 1 . . . . 5 OMG C8 . 15081 1 39 . 1 1 5 5 OMG H1 H 1 10.624 0.003 . 1 . . . . 5 OMG H1 . 15081 1 40 . 1 1 5 5 OMG H1' H 1 5.750 0.001 . 1 . . . . 5 OMG H1' . 15081 1 41 . 1 1 5 5 OMG H2' H 1 4.366 0.001 . 1 . . . . 5 OMG H2' . 15081 1 42 . 1 1 5 5 OMG H8 H 1 7.637 0.002 . 1 . . . . 5 OMG H8 . 15081 1 43 . 1 1 5 5 OMG HM2* H 1 3.703 0.006 . 1 . . . . 5 OMG HM2* . 15081 1 44 . 1 1 6 6 OMG C1' C 13 88.712 0.000 . 1 . . . . 6 OMG C1' . 15081 1 45 . 1 1 6 6 OMG C2' C 13 83.613 0.000 . 1 . . . . 6 OMG C2' . 15081 1 46 . 1 1 6 6 OMG C8 C 13 136.262 0.000 . 1 . . . . 6 OMG C8 . 15081 1 47 . 1 1 6 6 OMG H1 H 1 13.269 0.003 . 1 . . . . 6 OMG H1 . 15081 1 48 . 1 1 6 6 OMG H1' H 1 5.793 0.003 . 1 . . . . 6 OMG H1' . 15081 1 49 . 1 1 6 6 OMG H2' H 1 4.164 0.001 . 1 . . . . 6 OMG H2' . 15081 1 50 . 1 1 6 6 OMG H22 H 1 6.736 0.000 . 1 . . . . 6 OMG H22 . 15081 1 51 . 1 1 6 6 OMG H3' H 1 4.424 0.004 . 1 . . . . 6 OMG H3' . 15081 1 52 . 1 1 6 6 OMG H5'' H 1 4.011 0.000 . 1 . . . . 6 OMG H5'' . 15081 1 53 . 1 1 6 6 OMG H8 H 1 7.135 0.002 . 1 . . . . 6 OMG H8 . 15081 1 54 . 1 1 6 6 OMG HM2* H 1 3.721 0.002 . 1 . . . . 6 OMG HM2* . 15081 1 55 . 1 1 7 7 C C1' C 13 93.870 0.000 . 1 . . . . 7 C C1' . 15081 1 56 . 1 1 7 7 C C2' C 13 75.586 0.000 . 1 . . . . 7 C C2' . 15081 1 57 . 1 1 7 7 C C5 C 13 97.072 0.000 . 1 . . . . 7 C C5 . 15081 1 58 . 1 1 7 7 C C6 C 13 141.243 0.000 . 1 . . . . 7 C C6 . 15081 1 59 . 1 1 7 7 C H1' H 1 5.536 0.001 . 1 . . . . 7 C H1' . 15081 1 60 . 1 1 7 7 C H2' H 1 4.386 0.004 . 1 . . . . 7 C H2' . 15081 1 61 . 1 1 7 7 C H41 H 1 8.736 0.004 . 1 . . . . 7 C H41 . 15081 1 62 . 1 1 7 7 C H42 H 1 6.931 0.001 . 1 . . . . 7 C H42 . 15081 1 63 . 1 1 7 7 C H5 H 1 5.153 0.002 . 1 . . . . 7 C H5 . 15081 1 64 . 1 1 7 7 C H6 H 1 7.599 0.001 . 1 . . . . 7 C H6 . 15081 1 65 . 1 1 8 8 C C1' C 13 93.901 0.000 . 1 . . . . 8 C C1' . 15081 1 66 . 1 1 8 8 C C2' C 13 75.397 0.000 . 1 . . . . 8 C C2' . 15081 1 67 . 1 1 8 8 C C5 C 13 97.359 0.000 . 1 . . . . 8 C C5 . 15081 1 68 . 1 1 8 8 C C6 C 13 141.384 0.000 . 1 . . . . 8 C C6 . 15081 1 69 . 1 1 8 8 C H1' H 1 5.555 0.002 . 1 . . . . 8 C H1' . 15081 1 70 . 1 1 8 8 C H2' H 1 4.752 0.000 . 1 . . . . 8 C H2' . 15081 1 71 . 1 1 8 8 C H41 H 1 8.400 0.002 . 1 . . . . 8 C H41 . 15081 1 72 . 1 1 8 8 C H42 H 1 6.877 0.002 . 1 . . . . 8 C H42 . 15081 1 73 . 1 1 8 8 C H5 H 1 5.444 0.003 . 1 . . . . 8 C H5 . 15081 1 74 . 1 1 8 8 C H5'' H 1 4.033 0.001 . 1 . . . . 8 C H5'' . 15081 1 75 . 1 1 8 8 C H6 H 1 7.708 0.002 . 1 . . . . 8 C H6 . 15081 1 76 . 1 1 9 9 PSU C1' C 13 83.656 0.000 . 1 . . . . 9 PSU C1' . 15081 1 77 . 1 1 9 9 PSU C2' C 13 75.461 0.000 . 1 . . . . 9 PSU C2' . 15081 1 78 . 1 1 9 9 PSU C3' C 13 74.211 0.000 . 1 . . . . 9 PSU C3' . 15081 1 79 . 1 1 9 9 PSU C6 C 13 140.296 0.000 . 1 . . . . 9 PSU C6 . 15081 1 80 . 1 1 9 9 PSU H1 H 1 10.812 0.004 . 1 . . . . 9 PSU H1 . 15081 1 81 . 1 1 9 9 PSU H1' H 1 4.676 0.002 . 1 . . . . 9 PSU H1' . 15081 1 82 . 1 1 9 9 PSU H2' H 1 3.898 0.008 . 1 . . . . 9 PSU H2' . 15081 1 83 . 1 1 9 9 PSU H3 H 1 11.026 0.004 . 1 . . . . 9 PSU H3 . 15081 1 84 . 1 1 9 9 PSU H3' H 1 4.237 0.002 . 1 . . . . 9 PSU H3' . 15081 1 85 . 1 1 9 9 PSU H5' H 1 4.121 0.004 . 1 . . . . 9 PSU H5' . 15081 1 86 . 1 1 9 9 PSU H5'' H 1 3.931 0.000 . 1 . . . . 9 PSU H5'' . 15081 1 87 . 1 1 9 9 PSU H6 H 1 7.226 0.003 . 1 . . . . 9 PSU H6 . 15081 1 88 . 1 1 10 10 U C1' C 13 93.213 0.000 . 1 . . . . 10 U C1' . 15081 1 89 . 1 1 10 10 U C2' C 13 75.777 0.000 . 1 . . . . 10 U C2' . 15081 1 90 . 1 1 10 10 U C3' C 13 78.887 0.000 . 1 . . . . 10 U C3' . 15081 1 91 . 1 1 10 10 U C6 C 13 143.582 0.000 . 1 . . . . 10 U C6 . 15081 1 92 . 1 1 10 10 U H1' H 1 5.713 0.008 . 1 . . . . 10 U H1' . 15081 1 93 . 1 1 10 10 U H2' H 1 4.197 0.001 . 1 . . . . 10 U H2' . 15081 1 94 . 1 1 10 10 U H3' H 1 4.428 0.001 . 1 . . . . 10 U H3' . 15081 1 95 . 1 1 10 10 U H5 H 1 5.601 0.001 . 1 . . . . 10 U H5 . 15081 1 96 . 1 1 10 10 U H6 H 1 7.693 0.003 . 1 . . . . 10 U H6 . 15081 1 97 . 1 1 11 11 U C1' C 13 90.924 0.000 . 1 . . . . 11 U C1' . 15081 1 98 . 1 1 11 11 U C2' C 13 75.754 0.000 . 1 . . . . 11 U C2' . 15081 1 99 . 1 1 11 11 U C3' C 13 77.162 0.000 . 1 . . . . 11 U C3' . 15081 1 100 . 1 1 11 11 U C6 C 13 143.999 0.000 . 1 . . . . 11 U C6 . 15081 1 101 . 1 1 11 11 U H1' H 1 5.785 0.002 . 1 . . . . 11 U H1' . 15081 1 102 . 1 1 11 11 U H2' H 1 4.349 0.001 . 1 . . . . 11 U H2' . 15081 1 103 . 1 1 11 11 U H3' H 1 4.562 0.000 . 1 . . . . 11 U H3' . 15081 1 104 . 1 1 11 11 U H5 H 1 5.704 0.002 . 1 . . . . 11 U H5 . 15081 1 105 . 1 1 11 11 U H5'' H 1 3.950 0.000 . 1 . . . . 11 U H5'' . 15081 1 106 . 1 1 11 11 U H6 H 1 7.584 0.002 . 1 . . . . 11 U H6 . 15081 1 107 . 1 1 12 12 U C1' C 13 90.240 0.000 . 1 . . . . 12 U C1' . 15081 1 108 . 1 1 12 12 U C3' C 13 75.289 0.000 . 1 . . . . 12 U C3' . 15081 1 109 . 1 1 12 12 U C6 C 13 144.162 0.000 . 1 . . . . 12 U C6 . 15081 1 110 . 1 1 12 12 U H1' H 1 5.861 0.003 . 1 . . . . 12 U H1' . 15081 1 111 . 1 1 12 12 U H2' H 1 4.550 0.000 . 1 . . . . 12 U H2' . 15081 1 112 . 1 1 12 12 U H3' H 1 4.613 0.000 . 1 . . . . 12 U H3' . 15081 1 113 . 1 1 12 12 U H4' H 1 4.488 0.000 . 1 . . . . 12 U H4' . 15081 1 114 . 1 1 12 12 U H5 H 1 5.859 0.002 . 1 . . . . 12 U H5 . 15081 1 115 . 1 1 12 12 U H6 H 1 7.873 0.004 . 1 . . . . 12 U H6 . 15081 1 116 . 1 1 13 13 OMG C1' C 13 89.785 0.000 . 1 . . . . 13 OMG C1' . 15081 1 117 . 1 1 13 13 OMG C8 C 13 137.401 0.000 . 1 . . . . 13 OMG C8 . 15081 1 118 . 1 1 13 13 OMG H1 H 1 12.620 0.003 . 1 . . . . 13 OMG H1 . 15081 1 119 . 1 1 13 13 OMG H1' H 1 5.552 0.001 . 1 . . . . 13 OMG H1' . 15081 1 120 . 1 1 13 13 OMG H2' H 1 4.482 0.000 . 1 . . . . 13 OMG H2' . 15081 1 121 . 1 1 13 13 OMG H21 H 1 8.529 0.000 . 1 . . . . 13 OMG H21 . 15081 1 122 . 1 1 13 13 OMG H22 H 1 6.462 0.003 . 1 . . . . 13 OMG H22 . 15081 1 123 . 1 1 13 13 OMG H8 H 1 7.805 0.004 . 1 . . . . 13 OMG H8 . 15081 1 124 . 1 1 13 13 OMG HM2* H 1 3.789 0.003 . 1 . . . . 13 OMG HM2* . 15081 1 125 . 1 1 14 14 G C1' C 13 93.076 0.000 . 1 . . . . 14 GUA C1' . 15081 1 126 . 1 1 14 14 G C2' C 13 75.632 0.000 . 1 . . . . 14 GUA C2' . 15081 1 127 . 1 1 14 14 G C8 C 13 136.299 0.000 . 1 . . . . 14 GUA C8 . 15081 1 128 . 1 1 14 14 G H1 H 1 13.299 0.005 . 1 . . . . 14 GUA H1 . 15081 1 129 . 1 1 14 14 G H1' H 1 5.859 0.001 . 1 . . . . 14 GUA H1' . 15081 1 130 . 1 1 14 14 G H2' H 1 4.568 0.002 . 1 . . . . 14 GUA H2' . 15081 1 131 . 1 1 14 14 G H21 H 1 8.395 0.000 . 1 . . . . 14 GUA H21 . 15081 1 132 . 1 1 14 14 G H3' H 1 4.403 0.002 . 1 . . . . 14 GUA H3' . 15081 1 133 . 1 1 14 14 G H8 H 1 7.293 0.003 . 1 . . . . 14 GUA H8 . 15081 1 134 . 1 1 15 15 C C1' C 13 92.730 0.000 . 1 . . . . 15 C C1' . 15081 1 135 . 1 1 15 15 C C2' C 13 75.456 0.000 . 1 . . . . 15 C C2' . 15081 1 136 . 1 1 15 15 C C5 C 13 97.256 0.000 . 1 . . . . 15 C C5 . 15081 1 137 . 1 1 15 15 C C6 C 13 140.937 0.000 . 1 . . . . 15 C C6 . 15081 1 138 . 1 1 15 15 C H1' H 1 5.555 0.002 . 1 . . . . 15 C H1' . 15081 1 139 . 1 1 15 15 C H2' H 1 4.690 0.002 . 1 . . . . 15 C H2' . 15081 1 140 . 1 1 15 15 C H41 H 1 8.618 0.002 . 1 . . . . 15 C H41 . 15081 1 141 . 1 1 15 15 C H42 H 1 6.947 0.006 . 1 . . . . 15 C H42 . 15081 1 142 . 1 1 15 15 C H5 H 1 5.224 0.006 . 1 . . . . 15 C H5 . 15081 1 143 . 1 1 15 15 C H5'' H 1 4.045 0.000 . 1 . . . . 15 C H5'' . 15081 1 144 . 1 1 15 15 C H6 H 1 7.508 0.003 . 1 . . . . 15 C H6 . 15081 1 145 . 1 1 16 16 U C1' C 13 94.119 0.000 . 1 . . . . 16 U C1' . 15081 1 146 . 1 1 16 16 U C6 C 13 141.294 0.000 . 1 . . . . 16 U C6 . 15081 1 147 . 1 1 16 16 U H1' H 1 5.680 0.002 . 1 . . . . 16 U H1' . 15081 1 148 . 1 1 16 16 U H2' H 1 4.422 0.004 . 1 . . . . 16 U H2' . 15081 1 149 . 1 1 16 16 U H3 H 1 11.965 0.002 . 1 . . . . 16 U H3 . 15081 1 150 . 1 1 16 16 U H5 H 1 5.686 0.002 . 1 . . . . 16 U H5 . 15081 1 151 . 1 1 16 16 U H6 H 1 7.742 0.010 . 1 . . . . 16 U H6 . 15081 1 152 . 1 1 17 17 A C1' C 13 93.556 0.000 . 1 . . . . 17 A C1' . 15081 1 153 . 1 1 17 17 A C2' C 13 75.676 0.000 . 1 . . . . 17 A C2' . 15081 1 154 . 1 1 17 17 A H1' H 1 5.897 0.002 . 1 . . . . 17 A H1' . 15081 1 155 . 1 1 17 17 A H2 H 1 7.732 0.000 . 1 . . . . 17 A H2 . 15081 1 156 . 1 1 17 17 A H2' H 1 4.795 0.002 . 1 . . . . 17 A H2' . 15081 1 157 . 1 1 17 17 A H3' H 1 4.612 0.000 . 1 . . . . 17 A H3' . 15081 1 158 . 1 1 17 17 A H8 H 1 8.309 0.022 . 1 . . . . 17 A H8 . 15081 1 159 . 1 1 18 18 A C1' C 13 92.776 0.000 . 1 . . . . 18 A C1' . 15081 1 160 . 1 1 18 18 A C2 C 13 153.870 0.000 . 1 . . . . 18 A C2 . 15081 1 161 . 1 1 18 18 A C2' C 13 75.659 0.000 . 1 . . . . 18 A C2' . 15081 1 162 . 1 1 18 18 A C3' C 13 72.991 0.000 . 1 . . . . 18 A C3' . 15081 1 163 . 1 1 18 18 A C8 C 13 139.120 0.000 . 1 . . . . 18 A C8 . 15081 1 164 . 1 1 18 18 A H1' H 1 5.647 0.002 . 1 . . . . 18 A H1' . 15081 1 165 . 1 1 18 18 A H2 H 1 7.566 0.015 . 1 . . . . 18 A H2 . 15081 1 166 . 1 1 18 18 A H2' H 1 4.497 0.003 . 1 . . . . 18 A H2' . 15081 1 167 . 1 1 18 18 A H3' H 1 4.598 0.002 . 1 . . . . 18 A H3' . 15081 1 168 . 1 1 18 18 A H61 H 1 7.638 0.000 . 1 . . . . 18 A H61 . 15081 1 169 . 1 1 18 18 A H62 H 1 6.937 0.000 . 1 . . . . 18 A H62 . 15081 1 170 . 1 1 18 18 A H8 H 1 7.627 0.001 . 1 . . . . 18 A H8 . 15081 1 171 . 1 1 19 19 OMG C1' C 13 88.866 0.000 . 1 . . . . 19 OMG C1' . 15081 1 172 . 1 1 19 19 OMG C2' C 13 83.932 0.000 . 1 . . . . 19 OMG C2' . 15081 1 173 . 1 1 19 19 OMG C8 C 13 136.039 0.000 . 1 . . . . 19 OMG C8 . 15081 1 174 . 1 1 19 19 OMG H1 H 1 12.691 0.001 . 1 . . . . 19 OMG H1 . 15081 1 175 . 1 1 19 19 OMG H1' H 1 5.712 0.001 . 1 . . . . 19 OMG H1' . 15081 1 176 . 1 1 19 19 OMG H2' H 1 4.078 0.001 . 1 . . . . 19 OMG H2' . 15081 1 177 . 1 1 19 19 OMG H21 H 1 8.017 0.006 . 1 . . . . 19 OMG H21 . 15081 1 178 . 1 1 19 19 OMG H22 H 1 6.242 0.000 . 1 . . . . 19 OMG H22 . 15081 1 179 . 1 1 19 19 OMG H8 H 1 7.082 0.002 . 1 . . . . 19 OMG H8 . 15081 1 180 . 1 1 19 19 OMG HM2* H 1 3.713 0.012 . 1 . . . . 19 OMG HM2* . 15081 1 181 . 1 1 20 20 A C1' C 13 91.583 0.000 . 1 . . . . 20 A C1' . 15081 1 182 . 1 1 20 20 A C2 C 13 155.017 0.000 . 1 . . . . 20 A C2 . 15081 1 183 . 1 1 20 20 A C2' C 13 77.945 0.000 . 1 . . . . 20 A C2' . 15081 1 184 . 1 1 20 20 A C3' C 13 70.536 0.000 . 1 . . . . 20 A C3' . 15081 1 185 . 1 1 20 20 A C4' C 13 83.921 0.000 . 1 . . . . 20 A C4' . 15081 1 186 . 1 1 20 20 A C8 C 13 140.172 0.000 . 1 . . . . 20 A C8 . 15081 1 187 . 1 1 20 20 A H1' H 1 6.010 0.001 . 1 . . . . 20 A H1' . 15081 1 188 . 1 1 20 20 A H2 H 1 8.031 0.002 . 1 . . . . 20 A H2 . 15081 1 189 . 1 1 20 20 A H2' H 1 4.108 0.001 . 1 . . . . 20 A H2' . 15081 1 190 . 1 1 20 20 A H3' H 1 4.248 0.002 . 1 . . . . 20 A H3' . 15081 1 191 . 1 1 20 20 A H4' H 1 4.270 0.001 . 1 . . . . 20 A H4' . 15081 1 192 . 1 1 20 20 A H8 H 1 7.749 0.001 . 1 . . . . 20 A H8 . 15081 1 stop_ save_