data_17449 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17449 _Entry.Title ; Solution Structure of the human Anti-codon Stem and loop(hASL) of transfer RNA Lysine III (tRNALys3) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-02-08 _Entry.Accession_date 2011-02-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Franck Vendeix . 'A. P.' . 17449 2 Frank Murphy . V. IV 17449 3 Grazyna Leszczynska . . . 17449 4 William Cantara . . . 17449 5 Estella Gustilo . M. . 17449 6 Brian Sproat . . . 17449 7 Andrzej Malkiewicz . . . 17449 8 Paul Agris . F. . 17449 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17449 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '2-methylthio-N6-threonyl carbamoyl-adenosine' . 17449 5-methoxycarbonylmethyl-2-thiouridine . 17449 Anti-ccodon . 17449 ASL . 17449 Lysine . 17449 'modified nucleotides' . 17449 tRNA . 17449 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17449 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 131 17449 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 . . 2012-03-09 2011-02-08 update BMRB 'update entry citation' 17449 1 . . 2011-03-08 2011-02-08 original author 'original release' 17449 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L9E 'BMRB Entry Tracking System' 17449 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17449 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22227389 _Citation.Full_citation . _Citation.Title 'Human tRNA(Lys3)(UUU) Is Pre-Structured by Natural Modifications for Cognate and Wobble Codon Binding through Keto-Enol Tautomerism.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 416 _Citation.Journal_issue 4 _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 467 _Citation.Page_last 485 _Citation.Year 2012 _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 Franck Vendeix . A.P. . 17449 1 2 Frank Murphy . V. 4th 17449 1 3 William Cantara . A. . 17449 1 4 Grayna Leszczyska . . . 17449 1 5 Estella Gustilo . M. . 17449 1 6 Brian Sproat . . . 17449 1 7 Andrzej Malkiewicz . . . 17449 1 8 Paul Agris . F. . 17449 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17449 _Assembly.ID 1 _Assembly.Name tRNALys3UUU _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 tRNALys3UUU 1 $tRNALys3UUU A . yes native no no . . . 17449 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_tRNALys3UUU _Entity.Sf_category entity _Entity.Sf_framecode tRNALys3UUU _Entity.Entry_ID 17449 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_(5'-R(*GP*CP*AP*GP*AP*CP*UP*(70U)P*UP*UP*(12A)P*AP*UP*CP*UP*GP*C)-3')_ _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GCAGACUXUUXAUCUGC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq G27C28A29G30A31C32U33(70U34)U35U36(12A37)A38U39C40U41G42C43 _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 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment hASLLys3UUU _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5644.569 _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 27 G . 17449 1 2 28 C . 17449 1 3 29 A . 17449 1 4 30 G . 17449 1 5 31 A . 17449 1 6 32 C . 17449 1 7 33 U . 17449 1 8 34 70U . 17449 1 9 35 U . 17449 1 10 36 U . 17449 1 11 37 12A . 17449 1 12 38 A . 17449 1 13 39 U . 17449 1 14 40 C . 17449 1 15 41 U . 17449 1 16 42 G . 17449 1 17 43 C . 17449 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 17449 1 . C 2 2 17449 1 . A 3 3 17449 1 . G 4 4 17449 1 . A 5 5 17449 1 . C 6 6 17449 1 . U 7 7 17449 1 . 70U 8 8 17449 1 . U 9 9 17449 1 . U 10 10 17449 1 . 12A 11 11 17449 1 . A 12 12 17449 1 . U 13 13 17449 1 . C 14 14 17449 1 . U 15 15 17449 1 . G 16 16 17449 1 . C 17 17 17449 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 17449 _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 $tRNALys3UUU . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17449 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 17449 _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 $tRNALys3UUU . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17449 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_70U _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_70U _Chem_comp.Entry_ID 17449 _Chem_comp.ID 70U _Chem_comp.Provenance . _Chem_comp.Name 5-(O-METHYLACETO)-2-THIO-2-DEOXY-URIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 70U _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-08-08 _Chem_comp.Modified_date 2009-01-07 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code U _Chem_comp.Three_letter_code 70U _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 'C12 H17 N2 O10 P S' _Chem_comp.Formula_weight 412.310 _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 1FIR _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 Feb 16 12:40:34 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 COC(=O)CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=S)NC1=O SMILES_CANONICAL CACTVS 3.341 17449 70U COC(=O)CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=S)NC1=O SMILES CACTVS 3.341 17449 70U COC(=O)CC1=CN(C(=S)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 17449 70U COC(=O)CC1=CN(C(=S)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 17449 70U InChI=1/C12H17N2O10PS/c1-22-7(15)2-5-3-14(12(26)13-10(5)18)11-9(17)8(16)6(24-11)4-23-25(19,20)21/h3,6,8-9,11,16-17H,2,4H2,1H3,(H,13,18,26)(H2,19,20,21)/t6-,8-,9-,11-/m1/s1/f/h13,19-20H InChI InChI 1.02b 17449 70U O=C(OC)CC=1C(=O)NC(=S)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O SMILES ACDLabs 10.04 17449 70U RWXSPKNHAJLKOR-AWYMRHOKDG InChIKey InChI 1.02b 17449 70U 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 5-(2-methoxy-2-oxoethyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one 'SYSTEMATIC NAME' ACDLabs 10.04 17449 70U 'methyl 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidene-pyrimidin-5-yl]ethanoate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17449 70U 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 . . . . 28.522 . 17.347 . -7.005 . -0.889 -0.033 1.268 1 . 17449 70U C2 . C2 . . C . . N 0 . . . . no no . . . . 27.774 . 16.396 . -6.338 . -0.912 1.306 1.154 2 . 17449 70U S2 . S2 . . S . . N 0 . . . . no no . . . . 26.866 . 15.744 . -6.877 . -1.222 2.018 -0.371 3 . 17449 70U N3 . N3 . . N . . N 0 . . . . no no . . . . 28.118 . 16.241 . -5.007 . -0.696 2.096 2.222 4 . 17449 70U C4 . C4 . . C . . N 0 . . . . no no . . . . 29.092 . 16.949 . -4.312 . -0.456 1.551 3.432 5 . 17449 70U O4 . O4 . . O . . N 0 . . . . no no . . . . 29.277 . 16.724 . -3.125 . -0.260 2.264 4.400 6 . 17449 70U C5 . C5 . . C . . N 0 . . . . no no . . . . 29.816 . 17.938 . -5.092 . -0.423 0.142 3.565 7 . 17449 70U C6 . C6 . . C . . N 0 . . . . no no . . . . 29.511 . 18.061 . -6.378 . -0.644 -0.625 2.477 8 . 17449 70U C5M . C5M . . C . . N 0 . . . . no no . . . . 30.838 . 18.810 . -4.434 . -0.151 -0.492 4.905 9 . 17449 70U C8 . C8 . . C . . N 0 . . . . no no . . . . 31.818 . 18.069 . -3.567 . 1.331 -0.703 5.069 10 . 17449 70U O8 . O8 . . O . . N 0 . . . . no no . . . . 31.556 . 17.876 . -2.360 . 2.089 -0.373 4.189 11 . 17449 70U O9 . O9 . . O . . N 0 . . . . no no . . . . 33.018 . 17.619 . -4.174 . 1.809 -1.259 6.194 12 . 17449 70U C9 . C9 . . C . . N 0 . . . . no no . . . . 32.759 . 16.231 . -4.315 . 3.238 -1.463 6.352 13 . 17449 70U C1' . C1' . . C . . R 0 . . . . no no . . . . 28.252 . 17.621 . -8.408 . -1.129 -0.866 0.088 14 . 17449 70U O2' . O2' . . O . . N 0 . . . . no no . . . . 26.327 . 17.789 . -9.818 . -3.485 -1.505 -0.098 15 . 17449 70U C2' . C2' . . C . . R 0 . . . . no no . . . . 26.869 . 18.234 . -8.595 . -2.512 -0.549 -0.522 16 . 17449 70U O3' . O3' . . O . . N 0 . . . . no no . . . . 26.229 . 20.463 . -9.288 . -3.100 -1.676 -2.612 17 . 17449 70U C3' . C3' . . C . . S 0 . . . . no no . . . . 27.192 . 19.721 . -8.563 . -2.280 -0.651 -2.048 18 . 17449 70U C4' . C4' . . C . . R 0 . . . . no no . . . . 28.513 . 19.766 . -9.295 . -0.785 -1.021 -2.176 19 . 17449 70U O4' . O4' . . O . . N 0 . . . . no no . . . . 29.202 . 18.577 . -8.845 . -0.181 -0.547 -0.953 20 . 17449 70U C5' . C5' . . C . . N 0 . . . . no no . . . . 29.363 . 20.980 . -9.044 . -0.162 -0.321 -3.385 21 . 17449 70U O5' . O5' . . O . . N 0 . . . . no no . . . . 29.627 . 21.132 . -7.660 . 1.233 -0.620 -3.442 22 . 17449 70U P . P . . P . . N 0 . . . . no no . . . . 30.465 . 22.388 . -7.150 . 1.821 0.145 -4.731 23 . 17449 70U OP1 . OP1 . . O . . N 0 . . . . no no . . . . 30.106 . 23.510 . -8.058 . 1.601 1.601 -4.582 24 . 17449 70U OP2 . OP2 . . O . . N 0 . . . . no no . . . . 31.899 . 22.033 . -6.950 . 3.399 -0.149 -4.856 25 . 17449 70U OP3 . OP3 . . O . . N 0 . . . . no yes . . . . 29.886 . 22.686 . -5.684 . 1.070 -0.378 -6.055 26 . 17449 70U HN3 . HN3 . . H . . N 0 . . . . no no . . . . 27.601 . 15.533 . -4.485 . -0.716 3.060 2.122 27 . 17449 70U H6 . H6 . . H . . N 0 . . . . no no . . . . 30.106 . 18.790 . -6.952 . -0.627 -1.702 2.560 28 . 17449 70U H71 . H71 . . H . . N 0 . . . . no no . . . . 31.376 . 19.421 . -5.195 . -0.664 -1.452 4.963 29 . 17449 70U H72 . H72 . . H . . N 0 . . . . no no . . . . 30.341 . 19.622 . -3.853 . -0.515 0.162 5.697 30 . 17449 70U H91 . H91 . . H . . N 0 . . . . no no . . . . 33.702 . 15.877 . -4.792 . 3.435 -1.921 7.321 31 . 17449 70U H92 . H92 . . H . . N 0 . . . . no no . . . . 32.473 . 15.702 . -3.375 . 3.602 -2.117 5.559 32 . 17449 70U H93 . H93 . . H . . N 0 . . . . no no . . . . 31.822 . 15.974 . -4.863 . 3.751 -0.502 6.294 33 . 17449 70U H1' . H1' . . H . . N 0 . . . . no no . . . . 28.307 . 16.666 . -8.981 . -1.063 -1.922 0.349 34 . 17449 70U HO2' . HO2' . . H . . N 0 . . . . no no . . . . 25.465 . 18.171 . -9.934 . -4.308 -1.290 -0.559 35 . 17449 70U H2' . H2' . . H . . N 0 . . . . no no . . . . 26.098 . 17.962 . -7.836 . -2.825 0.459 -0.250 36 . 17449 70U HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 26.430 . 21.391 . -9.268 . -4.018 -1.390 -2.504 37 . 17449 70U H3' . H3' . . H . . N 0 . . . . no no . . . . 27.210 . 20.148 . -7.533 . -2.479 0.305 -2.531 38 . 17449 70U H4' . H4' . . H . . N 0 . . . . no no . . . . 28.321 . 19.816 . -10.392 . -0.669 -2.102 -2.263 39 . 17449 70U H5' . H5' . . H . . N 0 . . . . no no . . . . 30.303 . 20.956 . -9.643 . -0.646 -0.670 -4.297 40 . 17449 70U H5'' . H5'' . . H . . N 0 . . . . no no . . . . 28.908 . 21.899 . -9.480 . -0.299 0.756 -3.291 41 . 17449 70U HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 32.398 . 22.781 . -6.646 . 3.710 0.326 -5.639 42 . 17449 70U HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 30.385 . 23.434 . -5.380 . 1.238 -1.328 -6.114 43 . 17449 70U 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 . 17449 70U 2 . SING N1 C6 no N 2 . 17449 70U 3 . SING N1 C1' no N 3 . 17449 70U 4 . DOUB C2 S2 no N 4 . 17449 70U 5 . SING C2 N3 no N 5 . 17449 70U 6 . SING N3 C4 no N 6 . 17449 70U 7 . SING N3 HN3 no N 7 . 17449 70U 8 . DOUB C4 O4 no N 8 . 17449 70U 9 . SING C4 C5 no N 9 . 17449 70U 10 . DOUB C5 C6 no N 10 . 17449 70U 11 . SING C5 C5M no N 11 . 17449 70U 12 . SING C6 H6 no N 12 . 17449 70U 13 . SING C5M C8 no N 13 . 17449 70U 14 . SING C5M H71 no N 14 . 17449 70U 15 . SING C5M H72 no N 15 . 17449 70U 16 . DOUB C8 O8 no N 16 . 17449 70U 17 . SING C8 O9 no N 17 . 17449 70U 18 . SING O9 C9 no N 18 . 17449 70U 19 . SING C9 H91 no N 19 . 17449 70U 20 . SING C9 H92 no N 20 . 17449 70U 21 . SING C9 H93 no N 21 . 17449 70U 22 . SING C1' C2' no N 22 . 17449 70U 23 . SING C1' O4' no N 23 . 17449 70U 24 . SING C1' H1' no N 24 . 17449 70U 25 . SING O2' C2' no N 25 . 17449 70U 26 . SING O2' HO2' no N 26 . 17449 70U 27 . SING C2' C3' no N 27 . 17449 70U 28 . SING C2' H2' no N 28 . 17449 70U 29 . SING O3' C3' no N 29 . 17449 70U 30 . SING O3' HO3' no N 30 . 17449 70U 31 . SING C3' C4' no N 31 . 17449 70U 32 . SING C3' H3' no N 32 . 17449 70U 33 . SING C4' O4' no N 33 . 17449 70U 34 . SING C4' C5' no N 34 . 17449 70U 35 . SING C4' H4' no N 35 . 17449 70U 36 . SING C5' O5' no N 36 . 17449 70U 37 . SING C5' H5' no N 37 . 17449 70U 38 . SING C5' H5'' no N 38 . 17449 70U 39 . SING O5' P no N 39 . 17449 70U 40 . DOUB P OP1 no N 40 . 17449 70U 41 . SING P OP2 no N 41 . 17449 70U 42 . SING P OP3 no N 42 . 17449 70U 43 . SING OP2 HOP2 no N 43 . 17449 70U 44 . SING OP3 HOP3 no N 44 . 17449 70U stop_ save_ save_chem_comp_12A _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_12A _Chem_comp.Entry_ID 17449 _Chem_comp.ID 12A _Chem_comp.Provenance . _Chem_comp.Name 2-METHYLTHIO-N6-(AMINOCARBONYL-L-THREONYL)-ADENOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 12A _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-08-09 _Chem_comp.Modified_date 2009-01-07 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code 12A _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 A _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 'C16 H23 N6 O11 P S' _Chem_comp.Formula_weight 538.426 _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 1FIR _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 Feb 16 12:41:56 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 CC(C(C(=O)O)NC(=O)Nc1c2c(nc(n1)SC)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 17449 12A C[C@H]([C@@H](C(=O)O)NC(=O)Nc1c2c(nc(n1)SC)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17449 12A CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C(O)=O)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1 SMILES_CANONICAL CACTVS 3.341 17449 12A CSc1nc(NC(=O)N[CH]([CH](C)O)C(O)=O)c2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2n1 SMILES CACTVS 3.341 17449 12A CVAJCPGRFVTHBT-UWVNBYKYDP InChIKey InChI 1.02b 17449 12A InChI=1/C16H23N6O11PS/c1-5(23)7(14(26)27)18-15(28)19-11-8-12(21-16(20-11)35-2)22(4-17-8)13-10(25)9(24)6(33-13)3-32-34(29,30)31/h4-7,9-10,13,23-25H,3H2,1-2H3,(H,26,27)(H2,29,30,31)(H2,18,19,20,21,28)/t5-,6-,7+,9-,10-,13-/m1/s1/f/h18-19,26,29-30H InChI InChI 1.02b 17449 12A O=C(O)C(NC(=O)Nc3nc(SC)nc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(O)C SMILES ACDLabs 10.04 17449 12A stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,3R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-methylsulfanyl-purin-6-yl]carbamoylamino]-3-hydroxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17449 12A '(2S,3R)-2-({[9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2-(methylsulfanyl)-9H-purin-6-yl]carbamoyl}amino)-3-hydroxybutanoic acid (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 10.04 17449 12A 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 OP3 . OP3 . . O . . N 0 . . . . no yes . . . . 17.331 . 20.018 . -1.562 . -2.878 1.720 -7.838 1 . 17449 12A P . P . . P . . N 0 . . . . no no . . . . 17.138 . 21.317 . -0.657 . -2.012 0.414 -7.469 2 . 17449 12A OP1 . OP1 . . O . . N 0 . . . . no no . . . . 17.941 . 22.427 . -1.245 . -2.916 -0.662 -7.007 3 . 17449 12A OP2 . OP2 . . O . . N 0 . . . . no no . . . . 15.687 . 21.501 . -0.408 . -1.208 -0.082 -8.773 4 . 17449 12A O5' . O5' . . O . . N 0 . . . . no no . . . . 17.832 . 20.896 . 0.707 . -0.967 0.776 -6.300 5 . 17449 12A C5' . C5' . . C . . N 0 . . . . no no . . . . 18.260 . 21.879 . 1.610 . -0.232 -0.416 -6.019 6 . 17449 12A C4' . C4' . . C . . R 0 . . . . no no . . . . 18.565 . 21.264 . 2.941 . 0.783 -0.140 -4.909 7 . 17449 12A O4' . O4' . . O . . N 0 . . . . no no . . . . 19.647 . 20.316 . 2.805 . 0.108 0.259 -3.697 8 . 17449 12A C3' . C3' . . C . . S 0 . . . . no no . . . . 19.021 . 22.296 . 3.958 . 1.537 -1.435 -4.533 9 . 17449 12A O3' . O3' . . O . . N 0 . . . . no no . . . . 17.874 . 22.660 . 4.714 . 2.805 -1.485 -5.189 10 . 17449 12A C2' . C2' . . C . . R 0 . . . . no no . . . . 20.040 . 21.524 . 4.782 . 1.723 -1.330 -3.001 11 . 17449 12A O2' . O2' . . O . . N 0 . . . . no no . . . . 19.452 . 20.704 . 5.771 . 3.112 -1.315 -2.665 12 . 17449 12A C1' . C1' . . C . . R 0 . . . . no no . . . . 20.674 . 20.651 . 3.703 . 1.056 0.014 -2.635 13 . 17449 12A N9 . N9 . . N . . N 0 . . . . yes no . . . . 21.642 . 21.390 . 2.921 . 0.364 -0.093 -1.348 14 . 17449 12A C8 . C8 . . C . . N 0 . . . . yes no . . . . 21.521 . 21.717 . 1.604 . -0.925 -0.494 -1.156 15 . 17449 12A N7 . N7 . . N . . N 0 . . . . yes no . . . . 22.538 . 22.383 . 1.132 . -1.214 -0.471 0.111 16 . 17449 12A C5 . C5 . . C . . N 0 . . . . yes no . . . . 23.384 . 22.501 . 2.218 . -0.131 -0.056 0.813 17 . 17449 12A C6 . C6 . . C . . N 0 . . . . yes no . . . . 24.620 . 23.092 . 2.364 . 0.138 0.155 2.175 18 . 17449 12A N6 . N6 . . N . . N 0 . . . . no no . . . . 25.272 . 23.674 . 1.383 . -0.838 -0.072 3.135 19 . 17449 12A N1 . N1 . . N . . N 0 . . . . yes no . . . . 25.197 . 23.048 . 3.574 . 1.346 0.579 2.525 20 . 17449 12A C2 . C2 . . C . . N 0 . . . . yes no . . . . 24.562 . 22.419 . 4.563 . 2.286 0.801 1.615 21 . 17449 12A N3 . N3 . . N . . N 0 . . . . yes no . . . . 23.384 . 21.820 . 4.549 . 2.073 0.619 0.321 22 . 17449 12A C4 . C4 . . C . . N 0 . . . . yes no . . . . 22.842 . 21.897 . 3.328 . 0.894 0.191 -0.115 23 . 17449 12A S2 . S2 . . S . . N 0 . . . . no no . . . . 25.169 . 22.353 . 5.752 . 3.870 1.363 2.145 24 . 17449 12A C2M . C2M . . C . . N 0 . . . . no no . . . . 26.447 . 23.647 . 5.613 . 3.594 1.437 3.933 25 . 17449 12A CC . CC . . C . . N 0 . . . . no no . . . . 26.582 . 23.549 . 1.361 . -0.564 0.135 4.438 26 . 17449 12A OO . OO . . O . . N 0 . . . . no no . . . . 27.160 . 22.913 . 2.239 . 0.538 0.523 4.773 27 . 17449 12A N . N . . N . . N 0 . . . . no no . . . . 27.248 . 24.126 . 0.375 . -1.512 -0.086 5.370 28 . 17449 12A CA . CA . . C . . S 0 . . . . no no . . . . 28.700 . 24.021 . 0.300 . -1.214 0.140 6.786 29 . 17449 12A C . C . . C . . N 0 . . . . no no . . . . 29.332 . 23.725 . 1.677 . -0.676 -1.128 7.396 30 . 17449 12A O . O . . O . . N 0 . . . . no no . . . . 29.722 . 22.549 . 1.886 . 0.107 -1.072 8.314 31 . 17449 12A OXT . OXT . . O . . N 0 . . . . no no . . . . 29.398 . 24.640 . 2.534 . -1.066 -2.320 6.918 32 . 17449 12A CB . CB . . C . . R 0 . . . . no no . . . . 29.307 . 25.315 . -0.332 . -2.493 0.553 7.517 33 . 17449 12A OG1 . OG1 . . O . . N 0 . . . . no no . . . . 30.688 . 25.432 . 0.037 . -3.468 -0.483 7.395 34 . 17449 12A CG2 . CG2 . . C . . N 0 . . . . no no . . . . 28.515 . 26.563 . 0.099 . -3.040 1.842 6.898 35 . 17449 12A HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 16.819 . 19.310 . -1.187 . -3.490 1.461 -8.541 36 . 17449 12A HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 15.572 . 22.274 . 0.131 . -0.632 0.647 -9.041 37 . 17449 12A H5' . H5' . . H . . N 0 . . . . no no . . . . 19.124 . 22.460 . 1.212 . 0.290 -0.742 -6.918 38 . 17449 12A H5'' . H5'' . . H . . N 0 . . . . no no . . . . 17.525 . 22.713 . 1.695 . -0.919 -1.198 -5.695 39 . 17449 12A H4' . H4' . . H . . N 0 . . . . no no . . . . 17.623 . 20.780 . 3.290 . 1.487 0.630 -5.224 40 . 17449 12A H3' . H3' . . H . . N 0 . . . . no no . . . . 19.462 . 23.235 . 3.550 . 0.941 -2.311 -4.787 41 . 17449 12A HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 18.159 . 23.305 . 5.350 . 3.228 -2.311 -4.918 42 . 17449 12A H2' . H2' . . H . . N 0 . . . . no no . . . . 20.732 . 22.189 . 5.348 . 1.219 -2.155 -2.497 43 . 17449 12A HO2' . HO2' . . H . . N 0 . . . . no no . . . . 20.088 . 20.221 . 6.285 . 3.483 -2.153 -2.972 44 . 17449 12A H1' . H1' . . H . . N 0 . . . . no no . . . . 21.167 . 19.778 . 4.191 . 1.800 0.809 -2.599 45 . 17449 12A H8 . H8 . . H . . N 0 . . . . no no . . . . 20.659 . 21.460 . 0.964 . -1.606 -0.787 -1.942 46 . 17449 12A HN6 . HN6 . . H . . N 0 . . . . no no . . . . 25.028 . 24.664 . 1.358 . -1.718 -0.382 2.868 47 . 17449 12A H2M1 . H2M1 . . H . . N 0 . . . . no no . . . . 26.953 . 23.591 . 6.604 . 4.504 1.778 4.427 48 . 17449 12A H2M2 . H2M2 . . H . . N 0 . . . . no no . . . . 27.124 . 23.544 . 4.733 . 2.782 2.133 4.147 49 . 17449 12A H2M3 . H2M3 . . H . . N 0 . . . . no no . . . . 26.063 . 24.657 . 5.337 . 3.329 0.446 4.301 50 . 17449 12A H . H . . H . . N 0 . . . . no no . . . . 26.668 . 24.629 . -0.296 . -2.392 -0.395 5.103 51 . 17449 12A HA . HA . . H . . N 0 . . . . no no . . . . 28.942 . 23.154 . -0.359 . -0.471 0.931 6.879 52 . 17449 12A HXT . HXT . . H . . N 0 . . . . no no . . . . 29.786 . 24.457 . 3.381 . -0.721 -3.134 7.309 53 . 17449 12A HB . HB . . H . . N 0 . . . . no no . . . . 29.236 . 25.239 . -1.442 . -2.272 0.722 8.571 54 . 17449 12A HG1 . HG1 . . H . . N 0 . . . . no no . . . . 31.057 . 26.218 . -0.347 . -3.635 -0.600 6.450 55 . 17449 12A HG21 . HG21 . . H . . N 0 . . . . no no . . . . 28.948 . 27.486 . -0.351 . -3.951 2.136 7.419 56 . 17449 12A HG22 . HG22 . . H . . N 0 . . . . no no . . . . 27.429 . 26.461 . -0.133 . -2.296 2.633 6.991 57 . 17449 12A HG23 . HG23 . . H . . N 0 . . . . no no . . . . 28.443 . 26.641 . 1.208 . -3.262 1.673 5.845 58 . 17449 12A 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 OP3 P no N 1 . 17449 12A 2 . SING OP3 HOP3 no N 2 . 17449 12A 3 . DOUB P OP1 no N 3 . 17449 12A 4 . SING P OP2 no N 4 . 17449 12A 5 . SING P O5' no N 5 . 17449 12A 6 . SING OP2 HOP2 no N 6 . 17449 12A 7 . SING O5' C5' no N 7 . 17449 12A 8 . SING C5' C4' no N 8 . 17449 12A 9 . SING C5' H5' no N 9 . 17449 12A 10 . SING C5' H5'' no N 10 . 17449 12A 11 . SING C4' O4' no N 11 . 17449 12A 12 . SING C4' C3' no N 12 . 17449 12A 13 . SING C4' H4' no N 13 . 17449 12A 14 . SING O4' C1' no N 14 . 17449 12A 15 . SING C3' O3' no N 15 . 17449 12A 16 . SING C3' C2' no N 16 . 17449 12A 17 . SING C3' H3' no N 17 . 17449 12A 18 . SING O3' HO3' no N 18 . 17449 12A 19 . SING C2' O2' no N 19 . 17449 12A 20 . SING C2' C1' no N 20 . 17449 12A 21 . SING C2' H2' no N 21 . 17449 12A 22 . SING O2' HO2' no N 22 . 17449 12A 23 . SING C1' N9 no N 23 . 17449 12A 24 . SING C1' H1' no N 24 . 17449 12A 25 . SING N9 C8 yes N 25 . 17449 12A 26 . SING N9 C4 yes N 26 . 17449 12A 27 . DOUB C8 N7 yes N 27 . 17449 12A 28 . SING C8 H8 no N 28 . 17449 12A 29 . SING N7 C5 yes N 29 . 17449 12A 30 . SING C5 C6 yes N 30 . 17449 12A 31 . DOUB C5 C4 yes N 31 . 17449 12A 32 . SING C6 N6 no N 32 . 17449 12A 33 . DOUB C6 N1 yes N 33 . 17449 12A 34 . SING N6 CC no N 34 . 17449 12A 35 . SING N6 HN6 no N 35 . 17449 12A 36 . SING N1 C2 yes N 36 . 17449 12A 37 . DOUB C2 N3 yes N 37 . 17449 12A 38 . SING C2 S2 no N 38 . 17449 12A 39 . SING N3 C4 yes N 39 . 17449 12A 40 . SING S2 C2M no N 40 . 17449 12A 41 . SING C2M H2M1 no N 41 . 17449 12A 42 . SING C2M H2M2 no N 42 . 17449 12A 43 . SING C2M H2M3 no N 43 . 17449 12A 44 . DOUB CC OO no N 44 . 17449 12A 45 . SING CC N no N 45 . 17449 12A 46 . SING N CA no N 46 . 17449 12A 47 . SING N H no N 47 . 17449 12A 48 . SING CA C no N 48 . 17449 12A 49 . SING CA CB no N 49 . 17449 12A 50 . SING CA HA no N 50 . 17449 12A 51 . DOUB C O no N 51 . 17449 12A 52 . SING C OXT no N 52 . 17449 12A 53 . SING OXT HXT no N 53 . 17449 12A 54 . SING CB OG1 no N 54 . 17449 12A 55 . SING CB CG2 no N 55 . 17449 12A 56 . SING CB HB no N 56 . 17449 12A 57 . SING OG1 HG1 no N 57 . 17449 12A 58 . SING CG2 HG21 no N 58 . 17449 12A 59 . SING CG2 HG22 no N 59 . 17449 12A 60 . SING CG2 HG23 no N 60 . 17449 12A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17449 _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 tRNALys3UUU 'natural abundance' . . 1 $tRNALys3UUU . . 1.50 . . mM . . . . 17449 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17449 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17449 1 stop_ save_ save_Sample_2 _Sample.Sf_category sample _Sample.Sf_framecode Sample_2 _Sample.Entry_ID 17449 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 tRNALys3UUU 'natural abundance' . . 1 $tRNALys3UUU . . 1.50 . . mM . . . . 17449 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17449 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17449 _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' . . M 17449 1 pH 6.2 . pH 17449 1 pressure 1 . atm 17449 1 temperature 275 . K 17449 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 17449 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' . . M 17449 2 pD 6.2 . pD 17449 2 pressure 1 . atm 17449 2 temperature 295 . K 17449 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 17449 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' . . M 17449 3 pH 6.2 . pH 17449 3 pressure 1 . atm 17449 3 temperature 295 . K 17449 3 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 17449 _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' . . 17449 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17449 1 processing 17449 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17449 _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' . . 17449 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17449 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17449 _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 . . 17449 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17449 3 'data analysis' 17449 3 'peak picking' 17449 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17449 _Software.ID 4 _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' . . 17449 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 17449 4 refinement 17449 4 'structure solution' 17449 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 17449 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17449 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17449 _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 DRX . 500 . . . 17449 1 2 spectrometer_2 Varian Unity . 600 . . . 17449 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 17449 _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 . . . . . . . . . . . . . . . . 17449 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17449 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 2 $Sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17449 1 4 '2D DQF-COSY' no . . . . . . . . . . 2 $Sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17449 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $Sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17449 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $Sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17449 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $Sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17449 1 8 '2D 1H-31P HETCOR' no . . . . . . . . . . 2 $Sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17449 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17449 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 17449 _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 water protons . . . . ppm 4.776 na direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 17449 1 stop_ save_ save_chemical_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_2 _Chem_shift_reference.Entry_ID 17449 _Chem_shift_reference.ID 2 _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 water protons . . . . ppm 4.95 na direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 17449 2 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 17449 _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_2 _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' . . . 17449 1 2 '2D 1H-1H TOCSY' . . . 17449 1 3 '2D 1H-1H COSY' . . . 17449 1 4 '2D DQF-COSY' . . . 17449 1 5 '2D 1H-1H NOESY' . . . 17449 1 6 '2D 1H-1H TOCSY' . . . 17449 1 7 '2D 1H-13C HSQC' . . . 17449 1 9 '2D 1H-1H NOESY' . . . 17449 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 5.680 0.009 11 1 . . . A 27 G H1' . 17449 1 2 . 1 1 1 1 G H2' H 1 4.254 0.005 2 1 . . . A 27 G H2' . 17449 1 3 . 1 1 1 1 G H3' H 1 4.427 0.003 2 1 . . . A 27 G H3' . 17449 1 4 . 1 1 1 1 G H5' H 1 3.872 0.003 2 2 . . . A 27 G H5' . 17449 1 5 . 1 1 1 1 G H5'' H 1 3.993 0.003 4 2 . . . A 27 G H5'' . 17449 1 6 . 1 1 1 1 G H8 H 1 8.001 0.004 12 1 . . . A 27 G H8 . 17449 1 7 . 1 1 2 2 C H1' H 1 5.590 0.007 13 1 . . . A 28 C H1' . 17449 1 8 . 1 1 2 2 C H2' H 1 4.594 0.009 6 1 . . . A 28 C H2' . 17449 1 9 . 1 1 2 2 C H3' H 1 4.464 0.003 2 1 . . . A 28 C H3' . 17449 1 10 . 1 1 2 2 C H5 H 1 5.268 0.022 9 1 . . . A 28 C H5 . 17449 1 11 . 1 1 2 2 C H5' H 1 4.172 0.003 2 2 . . . A 28 C H5' . 17449 1 12 . 1 1 2 2 C H6 H 1 7.839 0.018 11 1 . . . A 28 C H6 . 17449 1 13 . 1 1 2 2 C H41 H 1 8.511 0.010 5 2 . . . A 28 C H41 . 17449 1 14 . 1 1 2 2 C H42 H 1 6.765 0.020 5 2 . . . A 28 C H42 . 17449 1 15 . 1 1 3 3 A H1' H 1 5.946 0.008 11 1 . . . A 29 A H1' . 17449 1 16 . 1 1 3 3 A H2 H 1 6.973 0.020 11 1 . . . A 29 A H2 . 17449 1 17 . 1 1 3 3 A H2' H 1 4.585 0.009 6 1 . . . A 29 A H2' . 17449 1 18 . 1 1 3 3 A H3' H 1 4.495 0.005 2 1 . . . A 29 A H3' . 17449 1 19 . 1 1 3 3 A H5' H 1 4.168 0.002 2 2 . . . A 29 A H5' . 17449 1 20 . 1 1 3 3 A H8 H 1 8.004 0.011 10 1 . . . A 29 A H8 . 17449 1 21 . 1 1 3 3 A H61 H 1 7.803 0.000 1 2 . . . A 29 A H61 . 17449 1 22 . 1 1 3 3 A H62 H 1 6.274 0.000 1 2 . . . A 29 A H62 . 17449 1 23 . 1 1 4 4 G H1 H 1 12.540 0.006 14 1 . . . A 30 G H1 . 17449 1 24 . 1 1 4 4 G H1' H 1 5.519 0.009 16 1 . . . A 30 G H1' . 17449 1 25 . 1 1 4 4 G H2' H 1 4.503 0.001 2 1 . . . A 30 G H2' . 17449 1 26 . 1 1 4 4 G H3' H 1 4.435 0.002 4 1 . . . A 30 G H3' . 17449 1 27 . 1 1 4 4 G H5' H 1 4.058 0.003 8 2 . . . A 30 G H5' . 17449 1 28 . 1 1 4 4 G H8 H 1 7.094 0.009 10 1 . . . A 30 G H8 . 17449 1 29 . 1 1 4 4 G H21 H 1 6.094 0.000 1 2 . . . A 30 G H21 . 17449 1 30 . 1 1 4 4 G H22 H 1 8.126 0.004 2 2 . . . A 30 G H22 . 17449 1 31 . 1 1 5 5 A H1' H 1 5.890 0.008 15 1 . . . A 31 A H1' . 17449 1 32 . 1 1 5 5 A H2 H 1 7.844 0.005 4 1 . . . A 31 A H2 . 17449 1 33 . 1 1 5 5 A H2' H 1 4.556 0.001 4 1 . . . A 31 A H2' . 17449 1 34 . 1 1 5 5 A H3' H 1 4.436 0.001 10 1 . . . A 31 A H3' . 17449 1 35 . 1 1 5 5 A H4' H 1 4.290 0.001 2 1 . . . A 31 A H4' . 17449 1 36 . 1 1 5 5 A H8 H 1 7.530 0.012 13 1 . . . A 31 A H8 . 17449 1 37 . 1 1 6 6 C H1' H 1 5.315 0.002 4 1 . . . A 32 C H1' . 17449 1 38 . 1 1 6 6 C H2' H 1 4.132 0.002 10 1 . . . A 32 C H2' . 17449 1 39 . 1 1 6 6 C H3' H 1 4.287 0.001 8 1 . . . A 32 C H3' . 17449 1 40 . 1 1 6 6 C H5 H 1 5.309 0.005 17 1 . . . A 32 C H5 . 17449 1 41 . 1 1 6 6 C H5' H 1 4.000 0.003 2 2 . . . A 32 C H5' . 17449 1 42 . 1 1 6 6 C H6 H 1 7.367 0.006 19 1 . . . A 32 C H6 . 17449 1 43 . 1 1 7 7 U H1' H 1 5.681 0.007 14 1 . . . A 33 U H1' . 17449 1 44 . 1 1 7 7 U H2' H 1 4.251 0.006 8 1 . . . A 33 U H2' . 17449 1 45 . 1 1 7 7 U H3' H 1 4.429 0.007 4 1 . . . A 33 U H3' . 17449 1 46 . 1 1 7 7 U H5 H 1 5.537 0.006 10 1 . . . A 33 U H5 . 17449 1 47 . 1 1 7 7 U H5' H 1 3.992 0.001 4 2 . . . A 33 U H5' . 17449 1 48 . 1 1 7 7 U H5'' H 1 3.867 0.003 2 2 . . . A 33 U H5'' . 17449 1 49 . 1 1 7 7 U H6 H 1 7.637 0.010 22 1 . . . A 33 U H6 . 17449 1 50 . 1 1 8 8 70U H1' H 1 6.467 0.009 14 1 . . . . 0U 7 H1' . 17449 1 51 . 1 1 8 8 70U H2' H 1 4.353 0.006 7 1 . . . . 0U 7 H2' . 17449 1 52 . 1 1 8 8 70U H3' H 1 4.508 0.001 6 1 . . . . 0U 7 H3' . 17449 1 53 . 1 1 8 8 70U H4' H 1 4.237 0.001 4 1 . . . . 0U 7 H4' . 17449 1 54 . 1 1 8 8 70U H5' H 1 4.059 0.001 4 2 . . . . 0U 7 H5' . 17449 1 55 . 1 1 8 8 70U H6 H 1 7.894 0.009 15 1 . . . . 0U 7 H6 . 17449 1 56 . 1 1 8 8 70U H71 H 1 3.440 0.006 20 1 . . . . 0U 7 H20 . 17449 1 57 . 1 1 8 8 70U H72 H 1 3.440 0.006 20 1 . . . . 0U 7 H21 . 17449 1 58 . 1 1 8 8 70U H91 H 1 3.591 0.000 2 1 . . . . 0U 7 H22 . 17449 1 59 . 1 1 8 8 70U H92 H 1 3.591 0.000 2 1 . . . . 0U 7 H23 . 17449 1 60 . 1 1 8 8 70U H93 H 1 3.591 0.000 2 1 . . . . 0U 7 H24 . 17449 1 61 . 1 1 9 9 U H1' H 1 5.937 0.005 9 1 . . . A 35 U H1' . 17449 1 62 . 1 1 9 9 U H2' H 1 4.346 0.004 6 1 . . . A 35 U H2' . 17449 1 63 . 1 1 9 9 U H3' H 1 4.518 0.008 6 1 . . . A 35 U H3' . 17449 1 64 . 1 1 9 9 U H5 H 1 5.850 0.022 11 1 . . . A 35 U H5 . 17449 1 65 . 1 1 9 9 U H5' H 1 3.958 0.002 2 2 . . . A 35 U H5' . 17449 1 66 . 1 1 9 9 U H5'' H 1 3.989 0.005 2 2 . . . A 35 U H5'' . 17449 1 67 . 1 1 9 9 U H6 H 1 7.747 0.012 17 1 . . . A 35 U H6 . 17449 1 68 . 1 1 10 10 U H1' H 1 5.558 0.007 9 1 . . . A 36 U H1' . 17449 1 69 . 1 1 10 10 U H2' H 1 4.105 0.003 10 1 . . . A 36 U H2' . 17449 1 70 . 1 1 10 10 U H3' H 1 4.527 0.001 4 1 . . . A 36 U H3' . 17449 1 71 . 1 1 10 10 U H4' H 1 4.356 0.001 6 1 . . . A 36 U H4' . 17449 1 72 . 1 1 10 10 U H5 H 1 5.754 0.008 9 1 . . . A 36 U H5 . 17449 1 73 . 1 1 10 10 U H5' H 1 3.973 0.001 4 2 . . . A 36 U H5' . 17449 1 74 . 1 1 10 10 U H5'' H 1 4.253 0.003 2 2 . . . A 36 U H5'' . 17449 1 75 . 1 1 10 10 U H6 H 1 7.517 0.007 16 1 . . . A 36 U H6 . 17449 1 76 . 1 1 11 11 12A H1' H 1 5.967 0.004 16 1 . . . . 2A 1 H1' . 17449 1 77 . 1 1 11 11 12A H2' H 1 5.010 0.008 17 1 . . . . 2A 1 H2' . 17449 1 78 . 1 1 11 11 12A H3' H 1 4.498 0.005 4 1 . . . . 2A 1 H3' . 17449 1 79 . 1 1 11 11 12A H4' H 1 4.368 0.003 2 1 . . . . 2A 1 H4' . 17449 1 80 . 1 1 11 11 12A H5' H 1 3.978 0.001 4 2 . . . . 2A 1 H5' . 17449 1 81 . 1 1 11 11 12A H5'' H 1 4.051 0.005 2 2 . . . . 2A 1 H5'' . 17449 1 82 . 1 1 11 11 12A H8 H 1 8.325 0.008 17 1 . . . . 2A 1 H8 . 17449 1 83 . 1 1 11 11 12A HA H 1 4.334 0.007 5 1 . . . . 2A 1 HA . 17449 1 84 . 1 1 11 11 12A HB H 1 4.191 0.012 4 1 . . . . 2A 1 HB . 17449 1 85 . 1 1 11 11 12A HG22 H 1 1.332 0.012 11 1 . . . . 2A 1 HG2 . 17449 1 86 . 1 1 11 11 12A HG23 H 1 1.332 0.012 11 1 . . . . 2A 1 HG3 . 17449 1 87 . 1 1 11 11 12A H2M1 H 1 2.569 0.008 13 1 . . . . 2A 1 HM1 . 17449 1 88 . 1 1 11 11 12A H2M2 H 1 2.569 0.008 13 1 . . . . 2A 1 HM2 . 17449 1 89 . 1 1 11 11 12A H2M3 H 1 2.569 0.008 13 1 . . . . 2A 1 HM3 . 17449 1 90 . 1 1 11 11 12A H H 1 9.682 0.002 5 1 . . . . 2A 1 NH . 17449 1 91 . 1 1 11 11 12A HG1 H 1 1.332 0.012 11 1 . . . . 2A 1 HG1 . 17449 1 92 . 1 1 12 12 A H1' H 1 5.951 0.007 11 1 . . . A 38 A H1' . 17449 1 93 . 1 1 12 12 A H2 H 1 8.144 0.007 10 1 . . . A 38 A H2 . 17449 1 94 . 1 1 12 12 A H2' H 1 4.593 0.001 10 1 . . . A 38 A H2' . 17449 1 95 . 1 1 12 12 A H3' H 1 4.272 0.001 6 1 . . . A 38 A H3' . 17449 1 96 . 1 1 12 12 A H8 H 1 8.190 0.004 13 1 . . . A 38 A H8 . 17449 1 97 . 1 1 13 13 U H1' H 1 5.391 0.004 13 1 . . . A 39 U H1' . 17449 1 98 . 1 1 13 13 U H2' H 1 4.465 0.004 6 1 . . . A 39 U H2' . 17449 1 99 . 1 1 13 13 U H3' H 1 4.131 0.004 4 1 . . . A 39 U H3' . 17449 1 100 . 1 1 13 13 U H5 H 1 5.567 0.013 6 1 . . . A 39 U H5 . 17449 1 101 . 1 1 13 13 U H6 H 1 7.783 0.013 16 1 . . . A 39 U H6 . 17449 1 102 . 1 1 14 14 C H1' H 1 5.604 0.009 10 1 . . . A 40 C H1' . 17449 1 103 . 1 1 14 14 C H2' H 1 4.362 0.001 6 1 . . . A 40 C H2' . 17449 1 104 . 1 1 14 14 C H3' H 1 4.509 0.003 4 1 . . . A 40 C H3' . 17449 1 105 . 1 1 14 14 C H5 H 1 5.723 0.014 7 1 . . . A 40 C H5 . 17449 1 106 . 1 1 14 14 C H6 H 1 7.938 0.017 16 1 . . . A 40 C H6 . 17449 1 107 . 1 1 14 14 C H41 H 1 8.342 0.015 5 2 . . . A 40 C H41 . 17449 1 108 . 1 1 14 14 C H42 H 1 7.013 0.036 5 2 . . . A 40 C H42 . 17449 1 109 . 1 1 15 15 U H1' H 1 5.474 0.018 13 1 . . . A 41 U H1' . 17449 1 110 . 1 1 15 15 U H2' H 1 4.588 0.007 9 1 . . . A 41 U H2' . 17449 1 111 . 1 1 15 15 U H3 H 1 13.435 0.010 16 1 . . . A 41 U H3 . 17449 1 112 . 1 1 15 15 U H3' H 1 4.439 0.001 2 1 . . . A 41 U H3' . 17449 1 113 . 1 1 15 15 U H4' H 1 4.496 0.003 2 1 . . . A 41 U H4' . 17449 1 114 . 1 1 15 15 U H5 H 1 5.410 0.007 10 1 . . . A 41 U H5 . 17449 1 115 . 1 1 15 15 U H6 H 1 7.865 0.015 13 1 . . . A 41 U H6 . 17449 1 116 . 1 1 16 16 G H1 H 1 12.612 0.008 13 1 . . . A 42 G H1 . 17449 1 117 . 1 1 16 16 G H1' H 1 5.774 0.010 16 1 . . . A 42 G H1' . 17449 1 118 . 1 1 16 16 G H2' H 1 4.364 0.001 12 1 . . . A 42 G H2' . 17449 1 119 . 1 1 16 16 G H3' H 1 4.452 0.006 3 1 . . . A 42 G H3' . 17449 1 120 . 1 1 16 16 G H8 H 1 7.735 0.013 13 1 . . . A 42 G H8 . 17449 1 121 . 1 1 16 16 G H21 H 1 5.922 0.000 1 2 . . . A 42 G H21 . 17449 1 122 . 1 1 16 16 G H22 H 1 8.148 0.000 1 2 . . . A 42 G H22 . 17449 1 123 . 1 1 17 17 C H1' H 1 5.650 0.007 5 1 . . . A 43 C H1' . 17449 1 124 . 1 1 17 17 C H2' H 1 3.938 0.001 4 1 . . . A 43 C H2' . 17449 1 125 . 1 1 17 17 C H3' H 1 4.099 0.001 6 1 . . . A 43 C H3' . 17449 1 126 . 1 1 17 17 C H4' H 1 4.596 0.002 4 1 . . . A 43 C H4' . 17449 1 127 . 1 1 17 17 C H5 H 1 5.230 0.007 16 1 . . . A 43 C H5 . 17449 1 128 . 1 1 17 17 C H5' H 1 3.936 0.002 2 2 . . . A 43 C H5' . 17449 1 129 . 1 1 17 17 C H6 H 1 7.473 0.013 18 1 . . . A 43 C H6 . 17449 1 130 . 1 1 17 17 C H41 H 1 8.250 0.001 2 2 . . . A 43 C H41 . 17449 1 131 . 1 1 17 17 C H42 H 1 6.843 0.001 3 2 . . . A 43 C H42 . 17449 1 stop_ save_