data_17078 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17078 _Entry.Title ; 1H, 15N chemical shift assignments of the imino groups in the base pairs of Escherichia coli tRNALeu (CAG) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-07-27 _Entry.Accession_date 2010-07-27 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Zhan-Xi Hao . . . 17078 2 Rui Feng . . . 17078 3 En-Duo Wang . . . 17078 4 Guang Zhu . . . 17078 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17078 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 32 17078 '1H chemical shifts' 32 17078 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 . . 2011-03-24 2010-07-27 update BMRB 'update entry citation' 17078 1 . . 2010-10-14 2010-07-27 original author 'original release' 17078 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17078 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20931304 _Citation.Full_citation . _Citation.Title '(1)H, (15)N chemical shift assignments of the imino groups in the base pairs of Escherichia coli tRNA(Leu) (CAG).' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 5 _Citation.Journal_issue 1 _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 71 _Citation.Page_last 74 _Citation.Year 2011 _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 Zhan-Xi Hao . . . 17078 1 2 Rui Feng . . . 17078 1 3 En-Duo Wang . . . 17078 1 4 Guang Zhu . . . 17078 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17078 _Assembly.ID 1 _Assembly.Name 'tRNALeu monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'tRNA monomer' 1 $tRNALeu A . yes native no no . . . 17078 1 2 'magnesium ion' 2 $MG A . no native no no . . . 17078 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_tRNALeu _Entity.Sf_category entity _Entity.Sf_framecode tRNALeu _Entity.Entry_ID 17078 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name leucine_transfer_ribonucleic_acid _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 ; GCGAAGGUGGCGGAAXXXGX AGACGCGCUAGCUUCAGXXG XUAGUGUCCUUACGGACGUG GGGGXXCAAGUCCCCCCCCU CGCACCA ; _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 87 _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 'The non-standard residues in position 16, 17 and 20 are D(H2U), the non-standard residues in position 38, 40 and 55 are P(PSU) and the non-standard residues in position 18, 54 and 37 are #(OMG), T(5MU), ;(1MG)respectively .' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . tRNAdb tdbR00000221 . . . . . . . . . . . . . . . . 17078 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 G . 17078 1 2 2 C . 17078 1 3 3 G . 17078 1 4 4 A . 17078 1 5 5 A . 17078 1 6 6 G . 17078 1 7 7 G . 17078 1 8 8 U . 17078 1 9 9 G . 17078 1 10 10 G . 17078 1 11 11 C . 17078 1 12 12 G . 17078 1 13 13 G . 17078 1 14 14 A . 17078 1 15 15 A . 17078 1 16 16 H2U . 17078 1 17 17 H2U . 17078 1 18 18 OMG . 17078 1 19 19 G . 17078 1 20 20 H2U . 17078 1 21 20a A . 17078 1 22 21 G . 17078 1 23 22 A . 17078 1 24 23 C . 17078 1 25 24 G . 17078 1 26 25 C . 17078 1 27 26 G . 17078 1 28 27 C . 17078 1 29 28 U . 17078 1 30 29 A . 17078 1 31 30 G . 17078 1 32 31 C . 17078 1 33 32 U . 17078 1 34 33 U . 17078 1 35 34 C . 17078 1 36 35 A . 17078 1 37 36 G . 17078 1 38 37 1MG . 17078 1 39 38 PSU . 17078 1 40 39 G . 17078 1 41 40 PSU . 17078 1 42 41 U . 17078 1 43 42 A . 17078 1 44 43 G . 17078 1 45 44 U . 17078 1 46 e11 G . 17078 1 47 e12 U . 17078 1 48 e13 C . 17078 1 49 e14 C . 17078 1 50 e1 U . 17078 1 51 e2 U . 17078 1 52 e3 A . 17078 1 53 e4 C . 17078 1 54 e24 G . 17078 1 55 e23 G . 17078 1 56 e22 A . 17078 1 57 e21 C . 17078 1 58 46 G . 17078 1 59 48 U . 17078 1 60 49 G . 17078 1 61 50 G . 17078 1 62 51 G . 17078 1 63 52 G . 17078 1 64 53 G . 17078 1 65 54 5MU . 17078 1 66 55 PSU . 17078 1 67 56 C . 17078 1 68 57 A . 17078 1 69 58 A . 17078 1 70 59 G . 17078 1 71 60 U . 17078 1 72 61 C . 17078 1 73 62 C . 17078 1 74 63 C . 17078 1 75 64 C . 17078 1 76 65 C . 17078 1 77 66 C . 17078 1 78 67 C . 17078 1 79 68 C . 17078 1 80 69 U . 17078 1 81 70 C . 17078 1 82 71 G . 17078 1 83 72 C . 17078 1 84 73 A . 17078 1 85 74 C . 17078 1 86 75 C . 17078 1 87 76 A . 17078 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 17078 1 . C 2 2 17078 1 . G 3 3 17078 1 . A 4 4 17078 1 . A 5 5 17078 1 . G 6 6 17078 1 . G 7 7 17078 1 . U 8 8 17078 1 . G 9 9 17078 1 . G 10 10 17078 1 . C 11 11 17078 1 . G 12 12 17078 1 . G 13 13 17078 1 . A 14 14 17078 1 . A 15 15 17078 1 . H2U 16 16 17078 1 . H2U 17 17 17078 1 . OMG 18 18 17078 1 . G 19 19 17078 1 . H2U 20 20 17078 1 . A 21 21 17078 1 . G 22 22 17078 1 . A 23 23 17078 1 . C 24 24 17078 1 . G 25 25 17078 1 . C 26 26 17078 1 . G 27 27 17078 1 . C 28 28 17078 1 . U 29 29 17078 1 . A 30 30 17078 1 . G 31 31 17078 1 . C 32 32 17078 1 . U 33 33 17078 1 . U 34 34 17078 1 . C 35 35 17078 1 . A 36 36 17078 1 . G 37 37 17078 1 . 1MG 38 38 17078 1 . PSU 39 39 17078 1 . G 40 40 17078 1 . PSU 41 41 17078 1 . U 42 42 17078 1 . A 43 43 17078 1 . G 44 44 17078 1 . U 45 45 17078 1 . G 46 46 17078 1 . U 47 47 17078 1 . C 48 48 17078 1 . C 49 49 17078 1 . U 50 50 17078 1 . U 51 51 17078 1 . A 52 52 17078 1 . C 53 53 17078 1 . G 54 54 17078 1 . G 55 55 17078 1 . A 56 56 17078 1 . C 57 57 17078 1 . G 58 58 17078 1 . U 59 59 17078 1 . G 60 60 17078 1 . G 61 61 17078 1 . G 62 62 17078 1 . G 63 63 17078 1 . G 64 64 17078 1 . 5MU 65 65 17078 1 . PSU 66 66 17078 1 . C 67 67 17078 1 . A 68 68 17078 1 . A 69 69 17078 1 . G 70 70 17078 1 . U 71 71 17078 1 . C 72 72 17078 1 . C 73 73 17078 1 . C 74 74 17078 1 . C 75 75 17078 1 . C 76 76 17078 1 . C 77 77 17078 1 . C 78 78 17078 1 . C 79 79 17078 1 . U 80 80 17078 1 . C 81 81 17078 1 . G 82 82 17078 1 . C 83 83 17078 1 . A 84 84 17078 1 . C 85 85 17078 1 . C 86 86 17078 1 . A 87 87 17078 1 stop_ save_ save_MG _Entity.Sf_category entity _Entity.Sf_framecode MG _Entity.Entry_ID 17078 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name MG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MG . 17078 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17078 _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 $tRNALeu . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 17078 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 17078 _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 $tRNALeu . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pTrc99B . . . . . . 17078 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 17078 _Chem_comp.ID MG _Chem_comp.Provenance . _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _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 . _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 2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _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 . _Chem_comp.Processing_site PDBJ _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 Tue Jun 9 15:08:25 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/Mg/q+2 InChI InChI 1.02b 17078 MG JLVVSXFLKOJNIY-UHFFFAOYAC InChIKey InChI 1.02b 17078 MG [Mg++] SMILES CACTVS 3.341 17078 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 17078 MG [Mg+2] SMILES ACDLabs 10.04 17078 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 17078 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17078 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 17078 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17078 MG 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 MG . MG . . MG . . N 2 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 17078 MG stop_ save_ save_chem_comp_H2U _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_H2U _Chem_comp.Entry_ID 17078 _Chem_comp.ID H2U _Chem_comp.Provenance . _Chem_comp.Name 5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code H2U _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code U _Chem_comp.Three_letter_code H2U _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 no _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H15 N2 O9 P' _Chem_comp.Formula_weight 326.197 _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 Tue Jun 9 14:26:43 2009 ; _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 C1CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 17078 H2U C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17078 H2U InChI=1/C9H15N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17H InChI InChI 1.02b 17078 H2U NBWDKGJHOHJBRJ-UUVCVCPKDX InChIKey InChI 1.02b 17078 H2U O=C1N(CCC(=O)N1)C2OC(C(O)C2O)COP(=O)(O)O SMILES ACDLabs 10.04 17078 H2U O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CCC(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 17078 H2U O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2CCC(=O)NC2=O SMILES CACTVS 3.341 17078 H2U 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 '[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17078 H2U '5'-uridylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 17078 H2U stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1' . C1' . . C . . R 0 . . . . . . . . . . 54.924 . 6.715 . 37.047 . 0.997 0.702 1.318 . . 17078 H2U C2 . C2 . . C . . N 0 . . . . . . . . . . 53.373 . 7.374 . 38.806 . -0.524 -0.766 2.507 . . 17078 H2U C2' . C2' . . C . . R 0 . . . . . . . . . . 55.101 . 5.705 . 35.904 . 2.107 -0.361 1.168 . . 17078 H2U C3' . C3' . . C . . S 0 . . . . . . . . . . 55.177 . 6.613 . 34.675 . 2.255 -0.538 -0.359 . . 17078 H2U C4 . C4 . . C . . N 0 . . . . . . . . . . 52.231 . 5.711 . 40.243 . -1.818 -0.085 4.333 . . 17078 H2U C4' . C4' . . C . . R 0 . . . . . . . . . . 54.234 . 7.735 . 35.065 . 1.216 0.437 -0.955 . . 17078 H2U C5 . C5 . . C . . N 0 . . . . . . . . . . 53.005 . 4.617 . 39.555 . -1.384 1.343 4.125 . . 17078 H2U C5' . C5' . . C . . N 0 . . . . . . . . . . 52.757 . 7.421 . 34.931 . 0.561 -0.164 -2.199 . . 17078 H2U C6 . C6 . . C . . N 0 . . . . . . . . . . 53.410 . 4.957 . 38.147 . 0.040 1.360 3.566 . . 17078 H2U H1' . H1' . . H . . N 0 . . . . . . . . . . 55.891 . 6.758 . 37.600 . 1.435 1.694 1.423 . . 17078 H2U H2' . H2' . . H . . N 0 . . . . . . . . . . 54.269 . 4.966 . 35.822 . 1.803 -1.299 1.633 . . 17078 H2U H3' . H3' . . H . . N 0 . . . . . . . . . . 54.921 . 6.017 . 33.767 . 2.026 -1.563 -0.649 . . 17078 H2U H4' . H4' . . H . . N 0 . . . . . . . . . . 54.389 . 8.607 . 34.388 . 1.688 1.389 -1.198 . . 17078 H2U H5' . H5' . . H . . N 0 . . . . . . . . . . 52.442 . 7.380 . 33.862 . 1.317 -0.316 -2.970 . . 17078 H2U H5'' . H5'' . . H . . N 0 . . . . . . . . . . 52.124 . 8.277 . 35.263 . 0.106 -1.121 -1.943 . . 17078 H2U H51 . H51 . . H . . N 0 . . . . . . . . . . 53.894 . 4.323 . 40.160 . -1.408 1.874 5.076 . . 17078 H2U H52 . H52 . . H . . N 0 . . . . . . . . . . 52.437 . 3.657 . 39.580 . -2.057 1.829 3.419 . . 17078 H2U H61 . H61 . . H . . N 0 . . . . . . . . . . 52.582 . 4.749 . 37.428 . 0.743 1.094 4.356 . . 17078 H2U H62 . H62 . . H . . N 0 . . . . . . . . . . 54.166 . 4.235 . 37.759 . 0.273 2.358 3.194 . . 17078 H2U HN3 . HN3 . . H . . N 0 . . . . . . . . . . 52.158 . 7.751 . 40.393 . -1.731 -1.950 3.591 . . 17078 H2U HO2' . HO2' . . H . . N 0 . . . . . . . . . . 56.138 . 4.258 . 36.848 . 3.998 -0.572 1.562 . . 17078 H2U HO3' . HO3' . . H . . N 0 . . . . . . . . . . 57.053 . 6.426 . 34.001 . 4.180 -0.805 -0.353 . . 17078 H2U HOP2 . HOP2 . . H . . N 0 . . . . . . . . . . 51.716 . 3.531 . 36.064 . -2.593 0.534 -5.370 . . 17078 H2U HOP3 . HOP3 . . H . . N 0 . . . . . . . . . . 52.279 . 4.353 . 33.707 . 0.415 0.674 -5.313 . . 17078 H2U N1 . N1 . . N . . N 0 . . . . . . . . . . 53.888 . 6.348 . 38.024 . 0.148 0.394 2.471 . . 17078 H2U N3 . N3 . . N . . N 0 . . . . . . . . . . 52.563 . 6.991 . 39.847 . -1.397 -1.045 3.489 . . 17078 H2U O2 . O2 . . O . . N 0 . . . . . . . . . . 53.623 . 8.548 . 38.592 . -0.332 -1.590 1.633 . . 17078 H2U O2' . O2' . . O . . N 0 . . . . . . . . . . 56.186 . 4.822 . 36.085 . 3.331 0.104 1.739 . . 17078 H2U O3' . O3' . . O . . N 0 . . . . . . . . . . 56.463 . 7.129 . 34.246 . 3.574 -0.183 -0.778 . . 17078 H2U O4 . O4 . . O . . N 0 . . . . . . . . . . 51.468 . 5.557 . 41.200 . -2.546 -0.368 5.260 . . 17078 H2U O4' . O4' . . O . . N 0 . . . . . . . . . . 54.537 . 7.945 . 36.462 . 0.236 0.615 0.093 . . 17078 H2U O5' . O5' . . O . . N 0 . . . . . . . . . . 52.416 . 6.210 . 35.629 . -0.444 0.725 -2.687 . . 17078 H2U OP1 . OP1 . . O . . N 0 . . . . . . . . . . 50.015 . 6.307 . 35.028 . -1.678 -1.272 -3.613 . . 17078 H2U OP2 . OP2 . . O . . N 0 . . . . . . . . . . 50.991 . 4.140 . 35.990 . -2.235 0.986 -4.593 . . 17078 H2U OP3 . OP3 . . O . . N 0 . . . . . . . . . . 51.554 . 4.962 . 33.633 . 0.058 -0.197 -5.097 . . 17078 H2U P . P . . P . . N 0 . . . . . . . . . . 51.151 . 5.354 . 35.144 . -1.087 0.031 -3.989 . . 17078 H2U 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 . . 1 . 17078 H2U 2 . SING P OP2 . . 2 . 17078 H2U 3 . SING P OP3 . . 3 . 17078 H2U 4 . SING P O5' . . 4 . 17078 H2U 5 . SING OP2 HOP2 . . 5 . 17078 H2U 6 . SING OP3 HOP3 . . 6 . 17078 H2U 7 . SING O5' C5' . . 7 . 17078 H2U 8 . SING C5' C4' . . 8 . 17078 H2U 9 . SING C5' H5' . . 9 . 17078 H2U 10 . SING C5' H5'' . . 10 . 17078 H2U 11 . SING C4' O4' . . 11 . 17078 H2U 12 . SING C4' C3' . . 12 . 17078 H2U 13 . SING C4' H4' . . 13 . 17078 H2U 14 . SING O4' C1' . . 14 . 17078 H2U 15 . SING C3' O3' . . 15 . 17078 H2U 16 . SING C3' C2' . . 16 . 17078 H2U 17 . SING C3' H3' . . 17 . 17078 H2U 18 . SING O3' HO3' . . 18 . 17078 H2U 19 . SING C1' C2' . . 19 . 17078 H2U 20 . SING C1' N1 . . 20 . 17078 H2U 21 . SING C1' H1' . . 21 . 17078 H2U 22 . SING C2' O2' . . 22 . 17078 H2U 23 . SING C2' H2' . . 23 . 17078 H2U 24 . SING O2' HO2' . . 24 . 17078 H2U 25 . SING N1 C2 . . 25 . 17078 H2U 26 . SING N1 C6 . . 26 . 17078 H2U 27 . DOUB C2 O2 . . 27 . 17078 H2U 28 . SING C2 N3 . . 28 . 17078 H2U 29 . SING N3 C4 . . 29 . 17078 H2U 30 . SING N3 HN3 . . 30 . 17078 H2U 31 . DOUB C4 O4 . . 31 . 17078 H2U 32 . SING C4 C5 . . 32 . 17078 H2U 33 . SING C5 C6 . . 33 . 17078 H2U 34 . SING C5 H51 . . 34 . 17078 H2U 35 . SING C5 H52 . . 35 . 17078 H2U 36 . SING C6 H61 . . 36 . 17078 H2U 37 . SING C6 H62 . . 37 . 17078 H2U stop_ save_ save_chem_comp_PSU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PSU _Chem_comp.Entry_ID 17078 _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 . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _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 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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:52:52 2009 ; _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 17078 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 17078 PSU InChI=1/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/f/h10-11,16-17H InChI InChI 1.02b 17078 PSU MOBMOJGXNHLLIR-UVPJAHCXDR InChIKey InChI 1.02b 17078 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 17078 PSU O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O SMILES CACTVS 3.341 17078 PSU O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O SMILES ACDLabs 10.04 17078 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 17078 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 17078 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 C1' . C1' . . C . . S 0 . . . . . . . . . . 49.020 . -10.144 . 6.016 . 0.959 0.726 1.278 . . 17078 PSU C2 . C2 . . C . . N 0 . . . . . . . . . . 46.362 . -7.425 . 4.009 . -1.587 -0.035 4.567 . . 17078 PSU C2' . C2' . . C . . R 0 . . . . . . . . . . 49.879 . -9.330 . 6.985 . 2.031 -0.380 1.165 . . 17078 PSU C3' . C3' . . C . . S 0 . . . . . . . . . . 49.121 . -9.511 . 8.293 . 2.199 -0.585 -0.357 . . 17078 PSU C4 . C4 . . C . . N 0 . . . . . . . . . . 48.598 . -8.394 . 4.227 . -0.710 -0.728 2.516 . . 17078 PSU C4' . C4' . . C . . R 0 . . . . . . . . . . 48.635 . -10.947 . 8.182 . 1.208 0.418 -0.986 . . 17078 PSU C5 . C5 . . C . . N 0 . . . . . . . . . . 48.053 . -9.304 . 5.200 . 0.053 0.461 2.453 . . 17078 PSU C5' . C5' . . C . . N 0 . . . . . . . . . . 47.442 . -11.306 . 9.040 . 0.553 -0.178 -2.233 . . 17078 PSU C6 . C6 . . C . . N 0 . . . . . . . . . . 46.756 . -9.231 . 5.507 . -0.043 1.357 3.458 . . 17078 PSU H1' . H1' . . H . . N 0 . . . . . . . . . . 49.706 . -10.634 . 5.286 . 1.432 1.703 1.377 . . 17078 PSU H2' . H2' . . H . . N 0 . . . . . . . . . . 50.019 . -8.260 . 6.703 . 1.683 -1.298 1.638 . . 17078 PSU H3' . H3' . . H . . N 0 . . . . . . . . . . 48.304 . -8.768 . 8.449 . 1.936 -1.606 -0.635 . . 17078 PSU H4' . H4' . . H . . N 0 . . . . . . . . . . 49.434 . -11.635 . 8.543 . 1.720 1.348 -1.235 . . 17078 PSU H5' . H5' . . H . . N 0 . . . . . . . . . . 47.301 . -12.409 . 9.115 . 1.315 -0.369 -2.987 . . 17078 PSU H5'' . H5'' . . H . . N 0 . . . . . . . . . . 47.625 . -11.088 . 10.118 . 0.058 -1.113 -1.971 . . 17078 PSU H6 . H6 . . H . . N 0 . . . . . . . . . . 46.335 . -9.928 . 6.250 . 0.529 2.273 3.426 . . 17078 PSU HN1 . HN1 . . H . . N 0 . . . . . . . . . . 45.171 . -8.856 . 4.535 . -0.940 1.745 5.239 . . 17078 PSU HN3 . HN3 . . H . . N 0 . . . . . . . . . . 48.028 . -6.837 . 2.999 . -2.033 -1.761 3.631 . . 17078 PSU HO2' . HO2' . . H . . N 0 . . . . . . . . . . 51.718 . -9.361 . 7.651 . 3.905 -0.656 1.596 . . 17078 PSU HO3' . HO3' . . H . . N 0 . . . . . . . . . . 49.528 . -9.479 . 10.217 . 4.111 -0.924 -0.312 . . 17078 PSU HOP2 . HOP2 . . H . . N 0 . . . . . . . . . . 44.305 . -11.222 . 11.156 . -2.517 0.589 -5.470 . . 17078 PSU HOP3 . HOP3 . . H . . N 0 . . . . . . . . . . 43.482 . -12.370 . 9.096 . 0.493 0.617 -5.361 . . 17078 PSU N1 . N1 . . N . . N 0 . . . . . . . . . . 45.951 . -8.341 . 4.943 . -0.870 1.101 4.517 . . 17078 PSU N3 . N3 . . N . . N 0 . . . . . . . . . . 47.688 . -7.503 . 3.694 . -1.510 -0.946 3.580 . . 17078 PSU O2 . O2 . . O . . N 0 . . . . . . . . . . 45.614 . -6.612 . 3.505 . -2.316 -0.243 5.518 . . 17078 PSU O2' . O2' . . O . . N 0 . . . . . . . . . . 51.185 . -9.867 . 7.050 . 3.261 0.048 1.751 . . 17078 PSU O3' . O3' . . O . . N 0 . . . . . . . . . . 50.001 . -9.367 . 9.401 . 3.537 -0.286 -0.758 . . 17078 PSU O4 . O4 . . O . . N 0 . . . . . . . . . . 49.766 . -8.353 . 3.851 . -0.639 -1.552 1.621 . . 17078 PSU O4' . O4' . . O . . N 0 . . . . . . . . . . 48.275 . -11.076 . 6.785 . 0.217 0.649 0.042 . . 17078 PSU O5' . O5' . . O . . N 0 . . . . . . . . . . 46.269 . -10.652 . 8.557 . -0.409 0.741 -2.751 . . 17078 PSU OP1 . OP1 . . O . . N 0 . . . . . . . . . . 43.953 . -9.768 . 8.868 . -1.701 -1.222 -3.670 . . 17078 PSU OP2 . OP2 . . O . . N 0 . . . . . . . . . . 45.141 . -11.096 . 10.723 . -2.156 1.039 -4.694 . . 17078 PSU OP3 . OP3 . . O . . N 0 . . . . . . . . . . 44.318 . -12.244 . 8.663 . 0.099 -0.236 -5.138 . . 17078 PSU P . P . . P . . N 0 . . . . . . . . . . 44.869 . -10.863 . 9.283 . -1.056 0.052 -4.055 . . 17078 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 . . 1 . 17078 PSU 2 . SING N1 C6 . . 2 . 17078 PSU 3 . SING N1 HN1 . . 3 . 17078 PSU 4 . SING C2 N3 . . 4 . 17078 PSU 5 . DOUB C2 O2 . . 5 . 17078 PSU 6 . SING N3 C4 . . 6 . 17078 PSU 7 . SING N3 HN3 . . 7 . 17078 PSU 8 . SING C4 C5 . . 8 . 17078 PSU 9 . DOUB C4 O4 . . 9 . 17078 PSU 10 . DOUB C5 C6 . . 10 . 17078 PSU 11 . SING C5 C1' . . 11 . 17078 PSU 12 . SING C6 H6 . . 12 . 17078 PSU 13 . SING C1' C2' . . 13 . 17078 PSU 14 . SING C1' O4' . . 14 . 17078 PSU 15 . SING C1' H1' . . 15 . 17078 PSU 16 . SING C2' O2' . . 16 . 17078 PSU 17 . SING C2' C3' . . 17 . 17078 PSU 18 . SING C2' H2' . . 18 . 17078 PSU 19 . SING O2' HO2' . . 19 . 17078 PSU 20 . SING C3' C4' . . 20 . 17078 PSU 21 . SING C3' O3' . . 21 . 17078 PSU 22 . SING C3' H3' . . 22 . 17078 PSU 23 . SING C4' O4' . . 23 . 17078 PSU 24 . SING C4' C5' . . 24 . 17078 PSU 25 . SING C4' H4' . . 25 . 17078 PSU 26 . SING O3' HO3' . . 26 . 17078 PSU 27 . SING C5' O5' . . 27 . 17078 PSU 28 . SING C5' H5' . . 28 . 17078 PSU 29 . SING C5' H5'' . . 29 . 17078 PSU 30 . SING O5' P . . 30 . 17078 PSU 31 . DOUB P OP1 . . 31 . 17078 PSU 32 . SING P OP2 . . 32 . 17078 PSU 33 . SING P OP3 . . 33 . 17078 PSU 34 . SING OP2 HOP2 . . 34 . 17078 PSU 35 . SING OP3 HOP3 . . 35 . 17078 PSU stop_ save_ save_chem_comp_5MU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5MU _Chem_comp.Entry_ID 17078 _Chem_comp.ID 5MU _Chem_comp.Provenance . _Chem_comp.Name '5-METHYLURIDINE 5'-MONOPHOSPHATE' _Chem_comp.Type 'RNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 5MU _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code U _Chem_comp.Three_letter_code 5MU _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 no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H15 N2 O9 P' _Chem_comp.Formula_weight 338.208 _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 Tue Jun 9 12:31:16 2009 ; _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 CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 17078 5MU CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)NC1=O SMILES CACTVS 3.341 17078 5MU CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 17078 5MU CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17078 5MU IGWHDMPTQKSDTL-KNTCMURSDW InChIKey InChI 1.02b 17078 5MU InChI=1/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1/f/h11,17-18H InChI InChI 1.02b 17078 5MU O=C1NC(=O)N(C=C1C)C2OC(C(O)C2O)COP(=O)(O)O SMILES ACDLabs 10.04 17078 5MU 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 '[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17078 5MU '5-methyluridine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 17078 5MU stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1' . C1' . . C . . R 0 . . . . . . . . . . 46.453 . 22.914 . 44.055 . -0.966 -0.627 1.083 . . 17078 5MU C2 . C2 . . C . . N 0 . . . . . . . . . . 46.476 . 21.767 . 41.934 . 0.512 0.912 2.245 . . 17078 5MU C2' . C2' . . C . . R 0 . . . . . . . . . . 47.745 . 23.746 . 44.155 . -2.088 0.419 0.900 . . 17078 5MU C3' . C3' . . C . . S 0 . . . . . . . . . . 47.172 . 25.138 . 44.395 . -2.233 0.547 -0.633 . . 17078 5MU C4 . C4 . . C . . N 0 . . . . . . . . . . 45.077 . 22.496 . 40.022 . 1.453 0.424 4.327 . . 17078 5MU C4' . C4' . . C . . R 0 . . . . . . . . . . 46.050 . 24.822 . 45.369 . -1.184 -0.438 -1.194 . . 17078 5MU C5 . C5 . . C . . N 0 . . . . . . . . . . 44.584 . 23.568 . 40.864 . 0.796 -0.829 4.317 . . 17078 5MU C5' . C5' . . C . . N 0 . . . . . . . . . . 44.957 . 25.856 . 45.452 . -0.536 0.131 -2.457 . . 17078 5MU C5M . C5M . . C . . N 0 . . . . . . . . . . 43.612 . 24.547 . 40.279 . 0.959 -1.786 5.470 . . 17078 5MU C6 . C6 . . C . . N 0 . . . . . . . . . . 45.025 . 23.663 . 42.134 . 0.016 -1.155 3.264 . . 17078 5MU H1' . H1' . . H . . N 0 . . . . . . . . . . 46.661 . 21.882 . 44.422 . -1.393 -1.621 1.220 . . 17078 5MU H2' . H2' . . H . . N 0 . . . . . . . . . . 48.415 . 23.682 . 43.266 . -1.793 1.372 1.338 . . 17078 5MU H3' . H3' . . H . . N 0 . . . . . . . . . . 46.851 . 25.652 . 43.459 . -2.011 1.565 -0.955 . . 17078 5MU H4' . H4' . . H . . N 0 . . . . . . . . . . 46.458 . 24.761 . 46.404 . -1.646 -1.402 -1.407 . . 17078 5MU H5' . H5' . . H . . N 0 . . . . . . . . . . 44.193 . 25.599 . 46.223 . -1.293 0.250 -3.232 . . 17078 5MU H5'' . H5'' . . H . . N 0 . . . . . . . . . . 45.317 . 26.813 . 45.895 . -0.091 1.100 -2.232 . . 17078 5MU H6 . H6 . . H . . N 0 . . . . . . . . . . 44.613 . 24.478 . 42.751 . -0.495 -2.105 3.241 . . 17078 5MU H71 . H71 . . H . . N 0 . . . . . . . . . . 43.232 . 25.371 . 40.926 . 1.622 -1.346 6.216 . . 17078 5MU H72 . H72 . . H . . N 0 . . . . . . . . . . 44.052 . 24.986 . 39.353 . -0.013 -1.983 5.920 . . 17078 5MU H73 . H73 . . H . . N 0 . . . . . . . . . . 42.743 . 23.988 . 39.858 . 1.389 -2.720 5.109 . . 17078 5MU HN3 . HN3 . . H . . N 0 . . . . . . . . . . 46.389 . 20.915 . 40.074 . 1.745 2.121 3.280 . . 17078 5MU HO2' . HO2' . . H . . N 0 . . . . . . . . . . 49.353 . 23.817 . 45.288 . -3.982 0.625 1.282 . . 17078 5MU HO3' . HO3' . . H . . N 0 . . . . . . . . . . 47.759 . 26.925 . 45.096 . -4.157 0.818 -0.668 . . 17078 5MU HOP2 . HOP2 . . H . . N 0 . . . . . . . . . . 43.170 . 29.065 . 44.705 . 2.627 -0.634 -5.604 . . 17078 5MU HOP3 . HOP3 . . H . . N 0 . . . . . . . . . . 41.343 . 27.513 . 44.184 . -0.380 -0.804 -5.543 . . 17078 5MU N1 . N1 . . N . . N 0 . . . . . . . . . . 45.954 . 22.791 . 42.672 . -0.120 -0.274 2.226 . . 17078 5MU N3 . N3 . . N . . N 0 . . . . . . . . . . 46.007 . 21.674 . 40.638 . 1.295 1.261 3.282 . . 17078 5MU O2 . O2 . . O . . N 0 . . . . . . . . . . 47.298 . 20.988 . 42.401 . 0.375 1.679 1.312 . . 17078 5MU O2' . O2' . . O . . N 0 . . . . . . . . . . 48.556 . 23.304 . 45.227 . -3.310 -0.040 1.482 . . 17078 5MU O3' . O3' . . O . . N 0 . . . . . . . . . . 48.117 . 26.058 . 44.947 . -3.547 0.169 -1.046 . . 17078 5MU O4 . O4 . . O . . N 0 . . . . . . . . . . 44.773 . 22.294 . 38.828 . 2.161 0.739 5.266 . . 17078 5MU O4' . O4' . . O . . N 0 . . . . . . . . . . 45.475 . 23.600 . 44.816 . -0.204 -0.572 -0.142 . . 17078 5MU O5' . O5' . . O . . N 0 . . . . . . . . . . 44.384 . 26.043 . 44.182 . 0.479 -0.763 -2.916 . . 17078 5MU OP1 . OP1 . . O . . N 0 . . . . . . . . . . 43.450 . 27.563 . 42.437 . 1.692 1.217 -3.906 . . 17078 5MU OP2 . OP2 . . O . . N 0 . . . . . . . . . . 43.749 . 28.332 . 44.877 . 2.273 -1.065 -4.814 . . 17078 5MU OP3 . OP3 . . O . . N 0 . . . . . . . . . . 41.922 . 26.780 . 44.356 . -0.032 0.077 -5.354 . . 17078 5MU P . P . . P . . N 0 . . . . . . . . . . 43.417 . 27.268 . 43.896 . 1.115 -0.104 -4.240 . . 17078 5MU 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 . . 1 . 17078 5MU 2 . SING N1 C6 . . 2 . 17078 5MU 3 . SING N1 C1' . . 3 . 17078 5MU 4 . SING C2 N3 . . 4 . 17078 5MU 5 . DOUB C2 O2 . . 5 . 17078 5MU 6 . SING N3 C4 . . 6 . 17078 5MU 7 . SING N3 HN3 . . 7 . 17078 5MU 8 . SING C4 C5 . . 8 . 17078 5MU 9 . DOUB C4 O4 . . 9 . 17078 5MU 10 . SING C5 C5M . . 10 . 17078 5MU 11 . DOUB C5 C6 . . 11 . 17078 5MU 12 . SING C5M H71 . . 12 . 17078 5MU 13 . SING C5M H72 . . 13 . 17078 5MU 14 . SING C5M H73 . . 14 . 17078 5MU 15 . SING C6 H6 . . 15 . 17078 5MU 16 . SING C1' C2' . . 16 . 17078 5MU 17 . SING C1' O4' . . 17 . 17078 5MU 18 . SING C1' H1' . . 18 . 17078 5MU 19 . SING C2' O2' . . 19 . 17078 5MU 20 . SING C2' C3' . . 20 . 17078 5MU 21 . SING C2' H2' . . 21 . 17078 5MU 22 . SING O2' HO2' . . 22 . 17078 5MU 23 . SING C3' C4' . . 23 . 17078 5MU 24 . SING C3' O3' . . 24 . 17078 5MU 25 . SING C3' H3' . . 25 . 17078 5MU 26 . SING C4' O4' . . 26 . 17078 5MU 27 . SING C4' C5' . . 27 . 17078 5MU 28 . SING C4' H4' . . 28 . 17078 5MU 29 . SING O3' HO3' . . 29 . 17078 5MU 30 . SING C5' O5' . . 30 . 17078 5MU 31 . SING C5' H5' . . 31 . 17078 5MU 32 . SING C5' H5'' . . 32 . 17078 5MU 33 . SING O5' P . . 33 . 17078 5MU 34 . DOUB P OP1 . . 34 . 17078 5MU 35 . SING P OP2 . . 35 . 17078 5MU 36 . SING P OP3 . . 36 . 17078 5MU 37 . SING OP2 HOP2 . . 37 . 17078 5MU 38 . SING OP3 HOP3 . . 38 . 17078 5MU stop_ save_ save_chem_comp_OMG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OMG _Chem_comp.Entry_ID 17078 _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 . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _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 no _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 Tue Jun 9 15:34:21 2009 ; _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 17078 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 17078 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 17078 OMG CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N SMILES CACTVS 3.341 17078 OMG InChI=1/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/f/h15,19-20H,12H2 InChI InChI 1.02b 17078 OMG O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3OC)COP(=O)(O)O SMILES ACDLabs 10.04 17078 OMG YPMKZCOIEXUDSS-ORGNPFGZDV InChIKey InChI 1.02b 17078 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 17078 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 17078 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 C1' . C1' . . C . . R 0 . . . . . . . . . . 41.739 . -12.604 . -11.079 . 0.588 -0.444 -0.455 . . 17078 OMG C2 . C2 . . C . . N 0 . . . . . . . . . . 39.243 . -15.078 . -8.517 . 0.208 -0.890 -4.895 . . 17078 OMG C2' . C2' . . C . . R 0 . . . . . . . . . . 40.956 . -11.462 . -10.434 . 1.629 0.674 -0.197 . . 17078 OMG C3' . C3' . . C . . R 0 . . . . . . . . . . 42.003 . -10.350 . -10.339 . 2.160 0.305 1.208 . . 17078 OMG C4 . C4 . . C . . N 0 . . . . . . . . . . 41.174 . -14.420 . -9.409 . -0.397 -0.213 -2.772 . . 17078 OMG C4' . C4' . . C . . R 0 . . . . . . . . . . 42.919 . -10.642 . -11.518 . 1.055 -0.585 1.808 . . 17078 OMG C5 . C5 . . C . . N 0 . . . . . . . . . . 41.939 . -15.396 . -8.787 . -1.559 0.380 -3.278 . . 17078 OMG C5' . C5' . . C . . N 0 . . . . . . . . . . 44.341 . -10.172 . -11.354 . 0.539 0.031 3.110 . . 17078 OMG C6 . C6 . . C . . N 0 . . . . . . . . . . 41.291 . -16.337 . -7.928 . -1.802 0.313 -4.670 . . 17078 OMG C8 . C8 . . C . . N 0 . . . . . . . . . . 43.300 . -14.265 . -9.969 . -1.557 0.700 -1.135 . . 17078 OMG CM2 . CM2 . . C . . N 0 . . . . . . . . . . 38.628 . -12.015 . -11.167 . 3.193 1.956 -1.281 . . 17078 OMG H1' . H1' . . H . . N 0 . . . . . . . . . . 41.077 . -13.024 . -11.872 . 1.079 -1.351 -0.805 . . 17078 OMG H2' . H2' . . H . . N 0 . . . . . . . . . . 40.524 . -11.676 . -9.428 . 1.152 1.655 -0.188 . . 17078 OMG H3' . H3' . . H . . N 0 . . . . . . . . . . 42.539 . -10.340 . -9.361 . 2.296 1.203 1.812 . . 17078 OMG H4' . H4' . . H . . N 0 . . . . . . . . . . 42.530 . -10.110 . -12.417 . 1.448 -1.583 2.001 . . 17078 OMG H5' . H5' . . H . . N 0 . . . . . . . . . . 44.440 . -9.073 . -11.519 . 1.359 0.115 3.822 . . 17078 OMG H5'' . H5'' . . H . . N 0 . . . . . . . . . . 44.995 . -10.521 . -12.185 . 0.131 1.021 2.906 . . 17078 OMG H8 . H8 . . H . . N 0 . . . . . . . . . . 44.245 . -13.923 . -10.422 . -1.856 1.023 -0.149 . . 17078 OMG HM21 . HM21 . . H . . N 0 . . . . . . . . . . 37.729 . -11.774 . -11.782 . 4.000 1.971 -2.014 . . 17078 OMG HM22 . HM22 . . H . . N 0 . . . . . . . . . . 38.947 . -13.058 . -11.394 . 2.397 2.628 -1.604 . . 17078 OMG HM23 . HM23 . . H . . N 0 . . . . . . . . . . 38.314 . -12.108 . -10.101 . 3.574 2.283 -0.314 . . 17078 OMG HN1 . HN1 . . H . . N 0 . . . . . . . . . . 39.351 . -16.709 . -7.266 . -1.047 -0.387 -6.406 . . 17078 OMG HN21 . HN21 . . H . . N 0 . . . . . . . . . . 37.419 . -14.256 . -8.795 . 1.900 -1.941 -5.331 . . 17078 OMG HN22 . HN22 . . H . . N 0 . . . . . . . . . . 37.724 . -14.945 . -7.307 . 0.943 -1.585 -6.665 . . 17078 OMG HO3' . HO3' . . H . . N 0 . . . . . . . . . . 40.842 . -8.862 . -9.690 . 3.670 -0.619 2.008 . . 17078 OMG HOP2 . HOP2 . . H . . N 0 . . . . . . . . . . 44.589 . -13.265 . -10.501 . -2.406 -0.528 6.502 . . 17078 OMG HOP3 . HOP3 . . H . . N 0 . . . . . . . . . . 45.047 . -12.410 . -8.175 . 0.573 -0.866 6.211 . . 17078 OMG N1 . N1 . . N . . N 0 . . . . . . . . . . 39.914 . -16.094 . -7.854 . -0.902 -0.327 -5.449 . . 17078 OMG N2 . N2 . . N . . N 0 . . . . . . . . . . 37.913 . -15.004 . -8.308 . 1.105 -1.535 -5.710 . . 17078 OMG N3 . N3 . . N . . N 0 . . . . . . . . . . 39.836 . -14.202 . -9.322 . 0.445 -0.834 -3.604 . . 17078 OMG N7 . N7 . . N . . N 0 . . . . . . . . . . 43.276 . -15.280 . -9.148 . -2.223 0.924 -2.230 . . 17078 OMG N9 . N9 . . N . . N 0 . . . . . . . . . . 42.060 . -13.707 . -10.184 . -0.422 -0.001 -1.420 . . 17078 OMG O2' . O2' . . O . . N 0 . . . . . . . . . . 39.789 . -11.150 . -11.234 . 2.678 0.628 -1.167 . . 17078 OMG O3' . O3' . . O . . N 0 . . . . . . . . . . 41.414 . -9.045 . -10.427 . 3.388 -0.417 1.105 . . 17078 OMG O4' . O4' . . O . . N 0 . . . . . . . . . . 42.948 . -12.084 . -11.586 . -0.007 -0.656 0.842 . . 17078 OMG O5' . O5' . . O . . N 0 . . . . . . . . . . 44.838 . -10.567 . -10.081 . -0.484 -0.801 3.658 . . 17078 OMG O6 . O6 . . O . . N 0 . . . . . . . . . . 41.795 . -17.285 . -7.284 . -2.799 0.820 -5.156 . . 17078 OMG OP1 . OP1 . . O . . N 0 . . . . . . . . . . 47.281 . -11.168 . -10.229 . -1.507 1.252 4.711 . . 17078 OMG OP2 . OP2 . . O . . N 0 . . . . . . . . . . 45.451 . -12.911 . -10.688 . -2.139 -0.985 5.693 . . 17078 OMG OP3 . OP3 . . O . . N 0 . . . . . . . . . . 45.909 . -12.056 . -8.362 . 0.259 0.032 6.038 . . 17078 OMG P . P . . P . . N 0 . . . . . . . . . . 45.929 . -11.724 . -9.936 . -0.979 -0.095 5.018 . . 17078 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 . . 1 . 17078 OMG 2 . SING P OP2 . . 2 . 17078 OMG 3 . SING P OP3 . . 3 . 17078 OMG 4 . SING P O5' . . 4 . 17078 OMG 5 . SING OP2 HOP2 . . 5 . 17078 OMG 6 . SING OP3 HOP3 . . 6 . 17078 OMG 7 . SING O5' C5' . . 7 . 17078 OMG 8 . SING C5' C4' . . 8 . 17078 OMG 9 . SING C5' H5' . . 9 . 17078 OMG 10 . SING C5' H5'' . . 10 . 17078 OMG 11 . SING C4' O4' . . 11 . 17078 OMG 12 . SING C4' C3' . . 12 . 17078 OMG 13 . SING C4' H4' . . 13 . 17078 OMG 14 . SING O4' C1' . . 14 . 17078 OMG 15 . SING C3' O3' . . 15 . 17078 OMG 16 . SING C3' C2' . . 16 . 17078 OMG 17 . SING C3' H3' . . 17 . 17078 OMG 18 . SING O3' HO3' . . 18 . 17078 OMG 19 . SING C2' O2' . . 19 . 17078 OMG 20 . SING C2' C1' . . 20 . 17078 OMG 21 . SING C2' H2' . . 21 . 17078 OMG 22 . SING O2' CM2 . . 22 . 17078 OMG 23 . SING CM2 HM21 . . 23 . 17078 OMG 24 . SING CM2 HM22 . . 24 . 17078 OMG 25 . SING CM2 HM23 . . 25 . 17078 OMG 26 . SING C1' N9 . . 26 . 17078 OMG 27 . SING C1' H1' . . 27 . 17078 OMG 28 . SING N9 C8 . . 28 . 17078 OMG 29 . SING N9 C4 . . 29 . 17078 OMG 30 . DOUB C8 N7 . . 30 . 17078 OMG 31 . SING C8 H8 . . 31 . 17078 OMG 32 . SING N7 C5 . . 32 . 17078 OMG 33 . SING C5 C6 . . 33 . 17078 OMG 34 . DOUB C5 C4 . . 34 . 17078 OMG 35 . DOUB C6 O6 . . 35 . 17078 OMG 36 . SING C6 N1 . . 36 . 17078 OMG 37 . SING N1 C2 . . 37 . 17078 OMG 38 . SING N1 HN1 . . 38 . 17078 OMG 39 . SING C2 N2 . . 39 . 17078 OMG 40 . DOUB C2 N3 . . 40 . 17078 OMG 41 . SING N2 HN21 . . 41 . 17078 OMG 42 . SING N2 HN22 . . 42 . 17078 OMG 43 . SING N3 C4 . . 43 . 17078 OMG stop_ save_ save_chem_comp_1MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1MG _Chem_comp.Entry_ID 17078 _Chem_comp.ID 1MG _Chem_comp.Provenance . _Chem_comp.Name 1N-METHYLGUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 1MG _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code 1MG _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 no _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 1YFG _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 Tue Jun 9 12:01:05 2009 ; _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 CN1C(=Nc2n(cnc2C1=O)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)N SMILES_CANONICAL CACTVS 3.341 17078 1MG CN1C(=Nc2n(cnc2C1=O)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)N SMILES CACTVS 3.341 17078 1MG CN1C(=O)c2c(n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N=C1N SMILES 'OpenEye OEToolkits' 1.5.0 17078 1MG CN1C(=O)c2c(n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C1N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17078 1MG InChI=1/C11H16N5O8P/c1-15-9(19)5-8(14-11(15)12)16(3-13-5)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1/f/h20-21H,12H2 InChI InChI 1.02b 17078 1MG O=C1c2ncn(c2N=C(N)N1C)C3OC(C(O)C3O)COP(=O)(O)O SMILES ACDLabs 10.04 17078 1MG RQNAZTAAOUHEIL-JRLCYHPRDY InChIKey InChI 1.02b 17078 1MG 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 '1-methylguanosine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 17078 1MG '[(2R,3S,4R,5R)-5-(2-amino-1-methyl-6-oxo-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17078 1MG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1' . C1' . . C . . R 0 . . . . . . . . . . -0.819 . 36.538 . -26.106 . 0.707 0.201 0.234 . . 17078 1MG C2 . C2 . . C . . N 0 . . . . . . . . . . -0.466 . 36.853 . -30.407 . 0.552 0.871 4.660 . . 17078 1MG C2' . C2' . . C . . R 0 . . . . . . . . . . -1.393 . 36.173 . -24.741 . 1.779 -0.892 0.038 . . 17078 1MG C3' . C3' . . C . . S 0 . . . . . . . . . . -0.165 . 36.410 . -23.867 . 2.041 -0.890 -1.485 . . 17078 1MG C4 . C4 . . C . . N 0 . . . . . . . . . . -1.495 . 36.311 . -28.523 . -0.158 0.086 2.607 . . 17078 1MG C4' . C4' . . C . . R 0 . . . . . . . . . . 0.972 . 35.937 . -24.782 . 1.098 0.207 -2.027 . . 17078 1MG C5 . C5 . . C . . N 0 . . . . . . . . . . -2.616 . 35.829 . -29.151 . -1.283 -0.493 3.203 . . 17078 1MG C5' . C5' . . C . . N 0 . . . . . . . . . . 1.370 . 34.479 . -24.550 . 0.523 -0.203 -3.384 . . 17078 1MG C6 . C6 . . C . . N 0 . . . . . . . . . . -2.638 . 35.868 . -30.571 . -1.453 -0.360 4.601 . . 17078 1MG C8 . C8 . . C . . N 0 . . . . . . . . . . -2.962 . 35.582 . -27.076 . -1.387 -0.923 1.082 . . 17078 1MG CM1 . CM1 . . C . . N 0 . . . . . . . . . . -1.461 . 36.488 . -32.578 . -0.669 0.491 6.746 . . 17078 1MG H1' . H1' . . H . . N 0 . . . . . . . . . . -0.749 . 37.634 . -26.296 . 1.176 1.149 0.498 . . 17078 1MG H2' . H2' . . H . . N 0 . . . . . . . . . . -1.848 . 35.156 . -24.699 . 1.396 -1.862 0.359 . . 17078 1MG H3' . H3' . . H . . N 0 . . . . . . . . . . -0.199 . 35.876 . -22.888 . 1.788 -1.858 -1.919 . . 17078 1MG H4' . H4' . . H . . N 0 . . . . . . . . . . 1.872 . 36.558 . -24.565 . 1.629 1.155 -2.111 . . 17078 1MG H5' . H5' . . H . . N 0 . . . . . . . . . . 1.948 . 34.306 . -23.612 . 1.333 -0.298 -4.108 . . 17078 1MG H5'' . H5'' . . H . . N 0 . . . . . . . . . . 2.154 . 34.102 . -25.247 . 0.008 -1.158 -3.287 . . 17078 1MG H8 . H8 . . H . . N 0 . . . . . . . . . . -3.466 . 35.314 . -26.132 . -1.734 -1.298 0.130 . . 17078 1MG HM11 . HM11 . . H . . N 0 . . . . . . . . . . -0.545 . 36.920 . -33.044 . 0.142 -0.029 7.254 . . 17078 1MG HM12 . HM12 . . H . . N 0 . . . . . . . . . . -1.650 . 35.478 . -33.012 . -0.634 1.551 6.999 . . 17078 1MG HM13 . HM13 . . H . . N 0 . . . . . . . . . . -2.354 . 37.046 . -32.941 . -1.624 0.073 7.064 . . 17078 1MG HN21 . HN21 . . H . . N 0 . . . . . . . . . . 1.354 . 37.685 . -30.562 . 2.208 2.025 4.945 . . 17078 1MG HN22 . HN22 . . H . . N 0 . . . . . . . . . . 0.243 . 38.075 . -31.749 . 1.416 1.589 6.361 . . 17078 1MG HO2' . HO2' . . H . . N 0 . . . . . . . . . . -3.175 . 36.922 . -24.889 . 3.621 -1.253 0.541 . . 17078 1MG HO3' . HO3' . . H . . N 0 . . . . . . . . . . -0.732 . 38.080 . -22.932 . 3.943 -1.278 -1.401 . . 17078 1MG HOP2 . HOP2 . . H . . N 0 . . . . . . . . . . -1.754 . 31.730 . -24.579 . -2.325 1.046 -6.674 . . 17078 1MG HOP3 . HOP3 . . H . . N 0 . . . . . . . . . . 0.599 . 31.257 . -25.084 . 0.671 1.018 -6.369 . . 17078 1MG N1 . N1 . . N . . N 0 . . . . . . . . . . -1.512 . 36.400 . -31.145 . -0.523 0.329 5.298 . . 17078 1MG N2 . N2 . . N . . N 0 . . . . . . . . . . 0.569 . 37.345 . -31.117 . 1.483 1.563 5.393 . . 17078 1MG N3 . N3 . . N . . N 0 . . . . . . . . . . -0.381 . 36.843 . -29.083 . 0.723 0.751 3.362 . . 17078 1MG N7 . N7 . . N . . N 0 . . . . . . . . . . -3.542 . 35.366 . -28.236 . -1.995 -1.095 2.219 . . 17078 1MG N9 . N9 . . N . . N 0 . . . . . . . . . . -1.711 . 36.154 . -27.171 . -0.247 -0.198 1.271 . . 17078 1MG O2' . O2' . . O . . N 0 . . . . . . . . . . -2.411 . 37.070 . -24.345 . 2.973 -0.566 0.752 . . 17078 1MG O3' . O3' . . O . . N 0 . . . . . . . . . . -0.028 . 37.788 . -23.499 . 3.404 -0.560 -1.760 . . 17078 1MG O4' . O4' . . O . . N 0 . . . . . . . . . . 0.512 . 36.065 . -26.120 . 0.045 0.306 -1.044 . . 17078 1MG O5' . O5' . . O . . N 0 . . . . . . . . . . 0.108 . 33.751 . -24.618 . -0.399 0.792 -3.831 . . 17078 1MG O6 . O6 . . O . . N 0 . . . . . . . . . . -3.559 . 35.474 . -31.295 . -2.415 -0.854 5.164 . . 17078 1MG OP1 . OP1 . . O . . N 0 . . . . . . . . . . 0.569 . 32.795 . -22.311 . -1.637 -1.008 -5.094 . . 17078 1MG OP2 . OP2 . . O . . N 0 . . . . . . . . . . -1.365 . 31.909 . -23.731 . -2.013 1.379 -5.821 . . 17078 1MG OP3 . OP3 . . O . . N 0 . . . . . . . . . . 0.989 . 31.436 . -24.236 . 0.260 0.146 -6.293 . . 17078 1MG P . P . . P . . N 0 . . . . . . . . . . -0.051 . 32.510 . -23.662 . -0.962 0.298 -5.256 . . 17078 1MG 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 . . 1 . 17078 1MG 2 . SING P OP2 . . 2 . 17078 1MG 3 . SING P OP3 . . 3 . 17078 1MG 4 . SING P O5' . . 4 . 17078 1MG 5 . SING OP2 HOP2 . . 5 . 17078 1MG 6 . SING OP3 HOP3 . . 6 . 17078 1MG 7 . SING O5' C5' . . 7 . 17078 1MG 8 . SING C5' C4' . . 8 . 17078 1MG 9 . SING C5' H5' . . 9 . 17078 1MG 10 . SING C5' H5'' . . 10 . 17078 1MG 11 . SING C4' O4' . . 11 . 17078 1MG 12 . SING C4' C3' . . 12 . 17078 1MG 13 . SING C4' H4' . . 13 . 17078 1MG 14 . SING O4' C1' . . 14 . 17078 1MG 15 . SING C3' O3' . . 15 . 17078 1MG 16 . SING C3' C2' . . 16 . 17078 1MG 17 . SING C3' H3' . . 17 . 17078 1MG 18 . SING O3' HO3' . . 18 . 17078 1MG 19 . SING C2' O2' . . 19 . 17078 1MG 20 . SING C2' C1' . . 20 . 17078 1MG 21 . SING C2' H2' . . 21 . 17078 1MG 22 . SING O2' HO2' . . 22 . 17078 1MG 23 . SING C1' N9 . . 23 . 17078 1MG 24 . SING C1' H1' . . 24 . 17078 1MG 25 . SING N9 C8 . . 25 . 17078 1MG 26 . SING N9 C4 . . 26 . 17078 1MG 27 . DOUB C8 N7 . . 27 . 17078 1MG 28 . SING C8 H8 . . 28 . 17078 1MG 29 . SING N7 C5 . . 29 . 17078 1MG 30 . SING C5 C6 . . 30 . 17078 1MG 31 . DOUB C5 C4 . . 31 . 17078 1MG 32 . DOUB C6 O6 . . 32 . 17078 1MG 33 . SING C6 N1 . . 33 . 17078 1MG 34 . SING N1 CM1 . . 34 . 17078 1MG 35 . SING N1 C2 . . 35 . 17078 1MG 36 . SING CM1 HM11 . . 36 . 17078 1MG 37 . SING CM1 HM12 . . 37 . 17078 1MG 38 . SING CM1 HM13 . . 38 . 17078 1MG 39 . SING C2 N2 . . 39 . 17078 1MG 40 . DOUB C2 N3 . . 40 . 17078 1MG 41 . SING N2 HN21 . . 41 . 17078 1MG 42 . SING N2 HN22 . . 42 . 17078 1MG 43 . SING N3 C4 . . 43 . 17078 1MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-EctRNALeu(CAG) _Sample.Sf_category sample _Sample.Sf_framecode 15N-EctRNALeu(CAG) _Sample.Entry_ID 17078 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 tRNALeu '[U-95% 15N]' . . 1 $tRNALeu . . 1 . . mM . . . . 17078 1 2 MgCl2 'natural abundance' . . 2 $MG . . 10 . . mM . . . . 17078 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 17078 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17078 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17078 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17078 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17078 _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' 0.15 0.01 M 17078 1 pH 6.5 . pH 17078 1 pressure 1 . atm 17078 1 temperature 303 . K 17078 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 17078 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17078 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17078 1 processing 17078 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17078 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17078 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17078 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17078 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17078 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17078 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_750 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_750 _NMR_spectrometer.Entry_ID 17078 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 17078 _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_750 Varian INOVA . 750 . . . 17078 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 17078 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . 1 $15N-EctRNALeu(CAG) isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_750 . . . . . . . . . . . . . . . . 17078 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $15N-EctRNALeu(CAG) isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_750 . . . . . . . . . . . . . . . . 17078 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $15N-EctRNALeu(CAG) isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_750 . . . . . . . . . . . . . . . . 17078 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 17078 _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 17078 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 17078 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 17078 _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-15N TROSY' . . . 17078 1 2 '2D 1H-1H NOESY' . . . 17078 1 3 '3D 1H-15N NOESY' . . . 17078 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 H1 H 1 12.492 0.02 . 1 . . 1 . 1 G H1 . 17078 1 2 . 1 1 1 1 G N1 N 15 148.180 0.3 . 1 . . 1 . 1 G N1 . 17078 1 3 . 1 1 3 3 G H1 H 1 11.890 0.02 . 1 . . 1 . 3 G H1 . 17078 1 4 . 1 1 3 3 G N1 N 15 146.715 0.3 . 1 . . 1 . 3 G N1 . 17078 1 5 . 1 1 6 6 G H1 H 1 12.892 0.02 . 1 . . 1 . 6 G H1 . 17078 1 6 . 1 1 6 6 G N1 N 15 149.214 0.3 . 1 . . 1 . 6 G N1 . 17078 1 7 . 1 1 7 7 G H1 H 1 12.631 0.02 . 1 . . 1 . 7 G H1 . 17078 1 8 . 1 1 7 7 G N1 N 15 147.469 0.3 . 1 . . 1 . 7 G N1 . 17078 1 9 . 1 1 8 8 U H3 H 1 14.492 0.02 . 1 . . 1 . 8 U H3 . 17078 1 10 . 1 1 8 8 U N3 N 15 163.964 0.3 . 1 . . 1 . 8 U N3 . 17078 1 11 . 1 1 9 9 G H1 H 1 12.467 0.02 . 1 . . 1 . 9 G H1 . 17078 1 12 . 1 1 9 9 G N1 N 15 148.293 0.3 . 1 . . 1 . 9 G N1 . 17078 1 13 . 1 1 10 10 G H1 H 1 13.471 0.02 . 1 . . 1 . 10 G H1 . 17078 1 14 . 1 1 10 10 G N1 N 15 148.862 0.3 . 1 . . 1 . 10 G N1 . 17078 1 15 . 1 1 12 12 G H1 H 1 12.277 0.02 . 1 . . 1 . 12 G H1 . 17078 1 16 . 1 1 12 12 G N1 N 15 148.542 0.3 . 1 . . 1 . 12 G N1 . 17078 1 17 . 1 1 18 18 OMG H1' H 1 9.257 0.02 . 1 . . 1 . 18 OMG H1 . 17078 1 18 . 1 1 18 18 OMG N1 N 15 145.320 0.3 . 1 . . 1 . 18 OMG N1 . 17078 1 19 . 1 1 25 25 G H1 H 1 13.118 0.02 . 1 . . 1 . 24 G H1 . 17078 1 20 . 1 1 25 25 G N1 N 15 149.348 0.3 . 1 . . 1 . 24 G N1 . 17078 1 21 . 1 1 27 27 G H1 H 1 11.050 0.02 . 1 . . 1 . 26 G H1 . 17078 1 22 . 1 1 27 27 G N1 N 15 146.594 0.3 . 1 . . 1 . 26 G N1 . 17078 1 23 . 1 1 29 29 U H3 H 1 13.312 0.02 . 1 . . 1 . 28 U H3 . 17078 1 24 . 1 1 29 29 U N3 N 15 162.202 0.3 . 1 . . 1 . 28 U N3 . 17078 1 25 . 1 1 31 31 G H1 H 1 10.629 0.02 . 1 . . 1 . 30 G H1 . 17078 1 26 . 1 1 31 31 G N1 N 15 145.181 0.3 . 1 . . 1 . 30 G N1 . 17078 1 27 . 1 1 40 40 G H1 H 1 12.702 0.02 . 1 . . 1 . 39 G H1 . 17078 1 28 . 1 1 40 40 G N1 N 15 148.096 0.3 . 1 . . 1 . 39 G N1 . 17078 1 29 . 1 1 41 41 PSU H1' H 1 10.493 0.02 . 1 . . 1 . 40 P H1 . 17078 1 30 . 1 1 41 41 PSU N1 N 15 135.345 0.3 . 1 . . 1 . 40 P N1 . 17078 1 31 . 1 1 41 41 PSU H3' H 1 12.171 0.02 . 1 . . 1 . 40 P H3 . 17078 1 32 . 1 1 41 41 PSU N3 N 15 159.868 0.3 . 1 . . 1 . 40 P N3 . 17078 1 33 . 1 1 42 42 U H3 H 1 13.459 0.02 . 1 . . 1 . 41 U H3 . 17078 1 34 . 1 1 42 42 U N3 N 15 162.553 0.3 . 1 . . 1 . 41 U N3 . 17078 1 35 . 1 1 44 44 G H1 H 1 13.231 0.02 . 1 . . 1 . 43 G H1 . 17078 1 36 . 1 1 44 44 G N1 N 15 147.377 0.3 . 1 . . 1 . 43 G N1 . 17078 1 37 . 1 1 45 45 U H3 H 1 11.749 0.02 . 1 . . 1 . 44 U H3 . 17078 1 38 . 1 1 45 45 U N3 N 15 159.283 0.3 . 1 . . 1 . 44 U N3 . 17078 1 39 . 1 1 46 46 G H1 H 1 13.364 0.02 . 1 . . 1 . e11 G H1 . 17078 1 40 . 1 1 46 46 G N1 N 15 149.441 0.3 . 1 . . 1 . e11 G N1 . 17078 1 41 . 1 1 55 55 G H1 H 1 12.721 0.02 . 1 . . 1 . e23 G H1 . 17078 1 42 . 1 1 55 55 G N1 N 15 148.971 0.3 . 1 . . 1 . e23 G N1 . 17078 1 43 . 1 1 58 58 G H1 H 1 11.905 0.02 . 1 . . 1 . 46 G H1 . 17078 1 44 . 1 1 58 58 G N1 N 15 146.128 0.3 . 1 . . 1 . 46 G N1 . 17078 1 45 . 1 1 59 59 U H3 H 1 13.167 0.02 . 1 . . 1 . 48 U H3 . 17078 1 46 . 1 1 59 59 U N3 N 15 161.940 0.3 . 1 . . 1 . 48 U N3 . 17078 1 47 . 1 1 60 60 G H1 H 1 12.557 0.02 . 1 . . 1 . 49 G H1 . 17078 1 48 . 1 1 60 60 G N1 N 15 149.130 0.3 . 1 . . 1 . 49 G N1 . 17078 1 49 . 1 1 61 61 G H1 H 1 12.409 0.02 . 1 . . 1 . 50 G H1 . 17078 1 50 . 1 1 61 61 G N1 N 15 147.858 0.3 . 1 . . 1 . 50 G N1 . 17078 1 51 . 1 1 62 62 G H1 H 1 12.393 0.02 . 1 . . 1 . 51 G H1 . 17078 1 52 . 1 1 62 62 G N1 N 15 148.307 0.3 . 1 . . 1 . 51 G N1 . 17078 1 53 . 1 1 63 63 G H1 H 1 12.410 0.02 . 1 . . 1 . 52 G H1 . 17078 1 54 . 1 1 63 63 G N1 N 15 148.577 0.3 . 1 . . 1 . 52 G N1 . 17078 1 55 . 1 1 64 64 G H1 H 1 12.753 0.02 . 1 . . 1 . 53 G H1 . 17078 1 56 . 1 1 64 64 G N1 N 15 148.679 0.3 . 1 . . 1 . 53 G N1 . 17078 1 57 . 1 1 65 65 5MU H3' H 1 13.689 0.02 . 1 . . 1 . 54 T H3 . 17078 1 58 . 1 1 65 65 5MU N3 N 15 160.328 0.3 . 1 . . 1 . 54 T N3 . 17078 1 59 . 1 1 66 66 PSU H3' H 1 11.345 0.02 . 1 . . 1 . 55 P H3 . 17078 1 60 . 1 1 66 66 PSU N3 N 15 160.324 0.3 . 1 . . 1 . 55 P N3 . 17078 1 61 . 1 1 80 80 U H3 H 1 13.776 0.02 . 1 . . 1 . 69 U H3 . 17078 1 62 . 1 1 80 80 U N3 N 15 163.112 0.3 . 1 . . 1 . 69 U N3 . 17078 1 63 . 1 1 82 82 G H1 H 1 12.600 0.02 . 1 . . 1 . 71 G H1 . 17078 1 64 . 1 1 82 82 G N1 N 15 148.092 0.3 . 1 . . 1 . 71 G N1 . 17078 1 stop_ save_