data_17573 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17573 _Entry.Title ; Conformation Effects of Base Modification on the Anticodon Stem-loop of Bacillus subtilis tRNATYR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-04-05 _Entry.Accession_date 2011-04-05 _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 Andria Denmon . P . 17573 2 Jiachen Wang . . . 17573 3 Edward Nikonowicz . P . 17573 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' . 17573 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID i6A,Psu . 17573 Tyrosyl-tRNA . 17573 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17573 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 38 17573 '1H chemical shifts' 75 17573 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 . . 2012-03-08 2011-04-05 update BMRB 'update entry citation' 17573 1 . . 2011-08-02 2011-04-05 original author 'original release' 17573 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17517 'Pseudouridine ASL_Tyr' 17573 BMRB 17520 'unmodified ASL_Tyr' 17573 BMRB 17572 'i6A37 tyrASL' 17573 PDB 2LBR 'BMRB Entry Tracking System' 17573 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17573 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21782828 _Citation.Full_citation . _Citation.Title 'Conformation effects of base modification on the anticodon stem-loop of Bacillus subtilis tRNA(Tyr).' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 412 _Citation.Journal_issue 2 _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 285 _Citation.Page_last 303 _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 Andria Denmon . P. . 17573 1 2 Jiachen Wang . . . 17573 1 3 Edward Nikonowicz . P. . 17573 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17573 _Assembly.ID 1 _Assembly.Name 'Anticodon Stem-loop (coi6y)' _Assembly.BMRB_code . _Assembly.Number_of_components 136 _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 coi6y 1 $coi6y A . yes native no no . . . 17573 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_coi6y _Entity.Sf_category entity _Entity.Sf_framecode coi6y _Entity.Entry_ID 17573 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name coi6y _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A-H _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GGGGACUGUAXAXCCCC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 417.358 _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 . G . 17573 1 2 . G . 17573 1 3 . G . 17573 1 4 . G . 17573 1 5 . A . 17573 1 6 . C . 17573 1 7 . U . 17573 1 8 . G . 17573 1 9 . U . 17573 1 10 . A . 17573 1 11 . 6IA . 17573 1 12 . A . 17573 1 13 . PSU . 17573 1 14 . C . 17573 1 15 . C . 17573 1 16 . C . 17573 1 17 . C . 17573 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 17573 1 . G 2 2 17573 1 . G 3 3 17573 1 . G 4 4 17573 1 . A 5 5 17573 1 . C 6 6 17573 1 . U 7 7 17573 1 . G 8 8 17573 1 . U 9 9 17573 1 . A 10 10 17573 1 . 6IA 11 11 17573 1 . A 12 12 17573 1 . PSU 13 13 17573 1 . C 14 14 17573 1 . C 15 15 17573 1 . C 16 16 17573 1 . C 17 17 17573 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 17573 _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 $coi6y . 1423 organism . 'Bacillus subtilis' 'B. subtilis' . . Bacteria . Bacillus subtilis . . . . . . . . . . . . . . . . . . . . . 17573 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 17573 _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 $coi6y . 'enzymatic semisynthesis' 'cell free' . . . cell free . . . . . . . . . . . . . n/a . . n/a . . . 'molecule was made using T7 polymerase and primers' . . 17573 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_6IA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_6IA _Chem_comp.Entry_ID 17573 _Chem_comp.ID 6IA _Chem_comp.Provenance . _Chem_comp.Name N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 6IA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-01-19 _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 6IA _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 no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C15 H24 N5 O7 P' _Chem_comp.Formula_weight 417.354 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 Fri Apr 8 15:04:03 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)CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 17573 6IA CC(C)CCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17573 6IA CC(C)CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 17573 6IA CC(C)CCNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 17573 6IA GZJXCRHEMLAMRA-PDUTYODCDB InChIKey InChI 1.02b 17573 6IA InChI=1/C15H24N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1/f/h16,23-24H InChI InChI 1.02b 17573 6IA O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCCC(C)C)C(O)C3O SMILES ACDLabs 10.04 17573 6IA 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-[6-(3-methylbutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17573 6IA 'N-(3-methylbutyl)adenosine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 17573 6IA 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 . . . . . . . . . . 6.100 2.945 1.280 1 . 17573 6IA P . P . . P . . N 0 . . . . no no . . . . -27.025 . 2.360 . 4.738 . 5.929 1.929 0.043 2 . 17573 6IA OP1 . OP1 . . O . . N 0 . . . . no no . . . . -27.689 . 1.741 . 5.917 . 5.446 2.671 -1.143 3 . 17573 6IA OP2 . OP2 . . O . . N 0 . . . . no no . . . . -25.755 . 1.654 . 4.372 . 7.349 1.247 -0.292 4 . 17573 6IA O5' . O5' . . O . . N 0 . . . . no no . . . . -26.809 . 3.933 . 4.849 . 4.864 0.785 0.431 5 . 17573 6IA C5' . C5' . . C . . N 0 . . . . no no . . . . -27.432 . 4.818 . 3.883 . 4.417 -0.208 -0.494 6 . 17573 6IA C4' . C4' . . C . . R 0 . . . . no no . . . . -28.066 . 5.944 . 4.668 . 3.412 -1.132 0.197 7 . 17573 6IA O4' . O4' . . O . . N 0 . . . . no no . . . . -29.438 . 5.687 . 4.876 . 2.219 -0.401 0.523 8 . 17573 6IA C3' . C3' . . C . . S 0 . . . . no no . . . . -27.490 . 6.179 . 6.059 . 3.005 -2.271 -0.759 9 . 17573 6IA O3' . O3' . . O . . N 0 . . . . no no . . . . -26.274 . 6.931 . 6.049 . 3.345 -3.540 -0.198 10 . 17573 6IA C2' . C2' . . C . . R 0 . . . . no no . . . . -28.638 . 6.918 . 6.744 . 1.469 -2.128 -0.885 11 . 17573 6IA O2' . O2' . . O . . N 0 . . . . no no . . . . -28.545 . 8.283 . 6.363 . 0.835 -3.409 -0.868 12 . 17573 6IA C1' . C1' . . C . . R 0 . . . . no no . . . . -29.860 . 6.255 . 6.132 . 1.112 -1.317 0.386 13 . 17573 6IA N9 . N9 . . N . . N 0 . . . . yes no . . . . -30.358 . 5.212 . 7.047 . -0.144 -0.586 0.196 14 . 17573 6IA C8 . C8 . . C . . N 0 . . . . yes no . . . . -30.271 . 3.851 . 6.910 . -0.273 0.680 -0.291 15 . 17573 6IA N7 . N7 . . N . . N 0 . . . . yes no . . . . -30.830 . 3.182 . 7.887 . -1.530 1.017 -0.326 16 . 17573 6IA C5 . C5 . . C . . N 0 . . . . yes no . . . . -31.329 . 4.175 . 8.724 . -2.284 -0.010 0.136 17 . 17573 6IA C6 . C6 . . C . . N 0 . . . . yes no . . . . -32.039 . 4.102 . 9.946 . -3.661 -0.218 0.323 18 . 17573 6IA N6 . N6 . . N . . N 0 . . . . no no . . . . -32.372 . 2.967 . 10.546 . -4.577 0.771 0.006 19 . 17573 6IA N1 . N1 . . N . . N 0 . . . . yes no . . . . -32.373 . 5.308 . 10.495 . -4.065 -1.385 0.813 20 . 17573 6IA C2 . C2 . . C . . N 0 . . . . yes no . . . . -32.040 . 6.484 . 9.896 . -3.198 -2.335 1.118 21 . 17573 6IA N3 . N3 . . N . . N 0 . . . . yes no . . . . -31.376 . 6.622 . 8.750 . -1.901 -2.184 0.960 22 . 17573 6IA C4 . C4 . . C . . N 0 . . . . yes no . . . . -31.051 . 5.427 . 8.216 . -1.404 -1.052 0.470 23 . 17573 6IA C12 . C12 . . C . . N 0 . . . . no no . . . . . . . . . . -6.008 0.536 0.208 24 . 17573 6IA C13 . C13 . . C . . N 0 . . . . no no . . . . . . . . . . -6.794 1.777 -0.219 25 . 17573 6IA C14 . C14 . . C . . N 0 . . . . no no . . . . . . . . . . -8.290 1.532 -0.007 26 . 17573 6IA C15 . C15 . . C . . N 0 . . . . no no . . . . . . . . . . -9.065 2.814 -0.315 27 . 17573 6IA C16 . C16 . . C . . N 0 . . . . no no . . . . . . . . . . -8.760 0.414 -0.940 28 . 17573 6IA HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . . . . . . . 6.728 3.661 1.116 29 . 17573 6IA HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . -25.734 . 1.505 . 3.434 . 7.726 0.743 0.442 30 . 17573 6IA H5' . H5' . . H . . N 0 . . . . no no . . . . -26.679 . 5.214 . 3.185 . 3.939 0.277 -1.345 31 . 17573 6IA H5'' . H5'' . . H . . N 0 . . . . no no . . . . -28.185 . 4.282 . 3.286 . 5.269 -0.792 -0.840 32 . 17573 6IA H4' . H4' . . H . . N 0 . . . . no no . . . . -27.866 . 6.830 . 4.048 . 3.852 -1.546 1.104 33 . 17573 6IA H3' . H3' . . H . . N 0 . . . . no no . . . . -27.188 . 5.253 . 6.569 . 3.483 -2.144 -1.730 34 . 17573 6IA HO3' . HO3' . . H . . N 0 . . . . no yes . . . . -26.012 . 7.098 . 5.151 . 3.111 -4.293 -0.757 35 . 17573 6IA H2' . H2' . . H . . N 0 . . . . no no . . . . -28.650 . 6.878 . 7.843 . 1.202 -1.577 -1.787 36 . 17573 6IA HO2' . HO2' . . H . . N 0 . . . . no no . . . . -28.524 . 8.829 . 7.140 . 1.097 -3.988 -1.597 37 . 17573 6IA H1' . H1' . . H . . N 0 . . . . no no . . . . -30.678 . 6.972 . 5.968 . 1.047 -1.974 1.254 38 . 17573 6IA H8 . H8 . . H . . N 0 . . . . no no . . . . -29.785 . 3.373 . 6.072 . 0.546 1.312 -0.602 39 . 17573 6IA HN6 . HN6 . . H . . N 0 . . . . no no . . . . -32.663 . 2.897 . 11.500 . -4.270 1.619 -0.351 40 . 17573 6IA H2 . H2 . . H . . N 0 . . . . no no . . . . -32.343 . 7.391 . 10.398 . -3.569 -3.269 1.513 41 . 17573 6IA H121 . H121 . . H . . N 0 . . . . no no . . . . . . . . . . -6.325 -0.318 -0.391 42 . 17573 6IA H122 . H122 . . H . . N 0 . . . . no no . . . . . . . . . . -6.198 0.331 1.262 43 . 17573 6IA H131 . H131 . . H . . N 0 . . . . no no . . . . . . . . . . -6.478 2.631 0.380 44 . 17573 6IA H132 . H132 . . H . . N 0 . . . . no no . . . . . . . . . . -6.605 1.982 -1.272 45 . 17573 6IA H14 . H14 . . H . . N 0 . . . . no no . . . . . . . . . . -8.467 1.240 1.028 46 . 17573 6IA H151 . H151 . . H . . N 0 . . . . no no . . . . . . . . . . -8.888 3.106 -1.350 47 . 17573 6IA H152 . H152 . . H . . N 0 . . . . no no . . . . . . . . . . -10.131 2.639 -0.165 48 . 17573 6IA H153 . H153 . . H . . N 0 . . . . no no . . . . . . . . . . -8.730 3.610 0.349 49 . 17573 6IA H161 . H161 . . H . . N 0 . . . . no no . . . . . . . . . . -9.825 0.240 -0.789 50 . 17573 6IA H162 . H162 . . H . . N 0 . . . . no no . . . . . . . . . . -8.583 0.706 -1.975 51 . 17573 6IA H163 . H163 . . H . . N 0 . . . . no no . . . . . . . . . . -8.207 -0.499 -0.721 52 . 17573 6IA 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 . 17573 6IA 2 . SING OP3 HOP3 no N 2 . 17573 6IA 3 . DOUB P OP1 no N 3 . 17573 6IA 4 . SING P OP2 no N 4 . 17573 6IA 5 . SING P O5' no N 5 . 17573 6IA 6 . SING OP2 HOP2 no N 6 . 17573 6IA 7 . SING O5' C5' no N 7 . 17573 6IA 8 . SING C5' C4' no N 8 . 17573 6IA 9 . SING C5' H5' no N 9 . 17573 6IA 10 . SING C5' H5'' no N 10 . 17573 6IA 11 . SING C4' O4' no N 11 . 17573 6IA 12 . SING C4' C3' no N 12 . 17573 6IA 13 . SING C4' H4' no N 13 . 17573 6IA 14 . SING O4' C1' no N 14 . 17573 6IA 15 . SING C3' O3' no N 15 . 17573 6IA 16 . SING C3' C2' no N 16 . 17573 6IA 17 . SING C3' H3' no N 17 . 17573 6IA 18 . SING O3' HO3' no N 18 . 17573 6IA 19 . SING C2' O2' no N 19 . 17573 6IA 20 . SING C2' C1' no N 20 . 17573 6IA 21 . SING C2' H2' no N 21 . 17573 6IA 22 . SING O2' HO2' no N 22 . 17573 6IA 23 . SING C1' N9 no N 23 . 17573 6IA 24 . SING C1' H1' no N 24 . 17573 6IA 25 . SING N9 C8 yes N 25 . 17573 6IA 26 . SING N9 C4 yes N 26 . 17573 6IA 27 . DOUB C8 N7 yes N 27 . 17573 6IA 28 . SING C8 H8 no N 28 . 17573 6IA 29 . SING N7 C5 yes N 29 . 17573 6IA 30 . SING C5 C6 yes N 30 . 17573 6IA 31 . DOUB C5 C4 yes N 31 . 17573 6IA 32 . SING C6 N6 no N 32 . 17573 6IA 33 . DOUB C6 N1 yes N 33 . 17573 6IA 34 . SING N6 C12 no N 34 . 17573 6IA 35 . SING N6 HN6 no N 35 . 17573 6IA 36 . SING N1 C2 yes N 36 . 17573 6IA 37 . DOUB C2 N3 yes N 37 . 17573 6IA 38 . SING C2 H2 no N 38 . 17573 6IA 39 . SING N3 C4 yes N 39 . 17573 6IA 40 . SING C12 C13 no N 40 . 17573 6IA 41 . SING C12 H121 no N 41 . 17573 6IA 42 . SING C12 H122 no N 42 . 17573 6IA 43 . SING C13 C14 no N 43 . 17573 6IA 44 . SING C13 H131 no N 44 . 17573 6IA 45 . SING C13 H132 no N 45 . 17573 6IA 46 . SING C14 C15 no N 46 . 17573 6IA 47 . SING C14 C16 no N 47 . 17573 6IA 48 . SING C14 H14 no N 48 . 17573 6IA 49 . SING C15 H151 no N 49 . 17573 6IA 50 . SING C15 H152 no N 50 . 17573 6IA 51 . SING C15 H153 no N 51 . 17573 6IA 52 . SING C16 H161 no N 52 . 17573 6IA 53 . SING C16 H162 no N 53 . 17573 6IA 54 . SING C16 H163 no N 54 . 17573 6IA stop_ save_ save_chem_comp_PSU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PSU _Chem_comp.Entry_ID 17573 _Chem_comp.ID PSU _Chem_comp.Provenance . _Chem_comp.Name PSEUDOURIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PSU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 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 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 Fri Apr 8 11:51:04 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 17573 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 17573 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 17573 PSU MOBMOJGXNHLLIR-UVPJAHCXDR InChIKey InChI 1.02b 17573 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 17573 PSU O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O SMILES CACTVS 3.341 17573 PSU O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O SMILES ACDLabs 10.04 17573 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 17573 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 17573 PSU stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 . N1 . . N . . N 0 . . . . no no . . . . 45.951 . -8.341 . 4.943 . -0.870 1.101 4.517 1 . 17573 PSU C2 . C2 . . C . . N 0 . . . . no no . . . . 46.362 . -7.425 . 4.009 . -1.587 -0.035 4.567 2 . 17573 PSU N3 . N3 . . N . . N 0 . . . . no no . . . . 47.688 . -7.503 . 3.694 . -1.510 -0.946 3.580 3 . 17573 PSU C4 . C4 . . C . . N 0 . . . . no no . . . . 48.598 . -8.394 . 4.227 . -0.710 -0.728 2.516 4 . 17573 PSU C5 . C5 . . C . . N 0 . . . . no no . . . . 48.053 . -9.304 . 5.200 . 0.053 0.461 2.453 5 . 17573 PSU C6 . C6 . . C . . N 0 . . . . no no . . . . 46.756 . -9.231 . 5.507 . -0.043 1.357 3.458 6 . 17573 PSU O2 . O2 . . O . . N 0 . . . . no no . . . . 45.614 . -6.612 . 3.505 . -2.316 -0.243 5.518 7 . 17573 PSU O4 . O4 . . O . . N 0 . . . . no no . . . . 49.766 . -8.353 . 3.851 . -0.639 -1.552 1.621 8 . 17573 PSU C1' . C1' . . C . . S 0 . . . . no no . . . . 49.020 . -10.144 . 6.016 . 0.959 0.726 1.278 9 . 17573 PSU C2' . C2' . . C . . R 0 . . . . no no . . . . 49.879 . -9.330 . 6.985 . 2.031 -0.380 1.165 10 . 17573 PSU O2' . O2' . . O . . N 0 . . . . no no . . . . 51.185 . -9.867 . 7.050 . 3.261 0.048 1.751 11 . 17573 PSU C3' . C3' . . C . . S 0 . . . . no no . . . . 49.121 . -9.511 . 8.293 . 2.199 -0.585 -0.357 12 . 17573 PSU C4' . C4' . . C . . R 0 . . . . no no . . . . 48.635 . -10.947 . 8.182 . 1.208 0.418 -0.986 13 . 17573 PSU O3' . O3' . . O . . N 0 . . . . no no . . . . 50.001 . -9.367 . 9.401 . 3.537 -0.286 -0.758 14 . 17573 PSU O4' . O4' . . O . . N 0 . . . . no no . . . . 48.275 . -11.076 . 6.785 . 0.217 0.649 0.042 15 . 17573 PSU C5' . C5' . . C . . N 0 . . . . no no . . . . 47.442 . -11.306 . 9.040 . 0.553 -0.178 -2.233 16 . 17573 PSU O5' . O5' . . O . . N 0 . . . . no no . . . . 46.269 . -10.652 . 8.557 . -0.409 0.741 -2.751 17 . 17573 PSU P . P . . P . . N 0 . . . . no no . . . . 44.869 . -10.863 . 9.283 . -1.056 0.052 -4.055 18 . 17573 PSU OP1 . OP1 . . O . . N 0 . . . . no no . . . . 43.953 . -9.768 . 8.868 . -1.701 -1.222 -3.670 19 . 17573 PSU OP2 . OP2 . . O . . N 0 . . . . no no . . . . 45.141 . -11.096 . 10.723 . -2.156 1.039 -4.694 20 . 17573 PSU OP3 . OP3 . . O . . N 0 . . . . no yes . . . . 44.318 . -12.244 . 8.663 . 0.099 -0.236 -5.138 21 . 17573 PSU HN1 . HN1 . . H . . N 0 . . . . no no . . . . 45.171 . -8.856 . 4.535 . -0.940 1.745 5.239 22 . 17573 PSU HN3 . HN3 . . H . . N 0 . . . . no no . . . . 48.028 . -6.837 . 2.999 . -2.033 -1.761 3.631 23 . 17573 PSU H6 . H6 . . H . . N 0 . . . . no no . . . . 46.335 . -9.928 . 6.250 . 0.529 2.273 3.426 24 . 17573 PSU H1' . H1' . . H . . N 0 . . . . no no . . . . 49.706 . -10.634 . 5.286 . 1.432 1.703 1.377 25 . 17573 PSU H2' . H2' . . H . . N 0 . . . . no no . . . . 50.019 . -8.260 . 6.703 . 1.683 -1.298 1.638 26 . 17573 PSU HO2' . HO2' . . H . . N 0 . . . . no no . . . . 51.718 . -9.361 . 7.651 . 3.905 -0.656 1.596 27 . 17573 PSU H3' . H3' . . H . . N 0 . . . . no no . . . . 48.304 . -8.768 . 8.449 . 1.936 -1.606 -0.635 28 . 17573 PSU H4' . H4' . . H . . N 0 . . . . no no . . . . 49.434 . -11.635 . 8.543 . 1.720 1.348 -1.235 29 . 17573 PSU HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 49.528 . -9.479 . 10.217 . 4.111 -0.924 -0.312 30 . 17573 PSU H5' . H5' . . H . . N 0 . . . . no no . . . . 47.301 . -12.409 . 9.115 . 1.315 -0.369 -2.987 31 . 17573 PSU H5'' . H5'' . . H . . N 0 . . . . no no . . . . 47.625 . -11.088 . 10.118 . 0.058 -1.113 -1.971 32 . 17573 PSU HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 44.305 . -11.222 . 11.156 . -2.517 0.589 -5.470 33 . 17573 PSU HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 43.482 . -12.370 . 9.096 . 0.493 0.617 -5.361 34 . 17573 PSU stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 no N 1 . 17573 PSU 2 . SING N1 C6 no N 2 . 17573 PSU 3 . SING N1 HN1 no N 3 . 17573 PSU 4 . SING C2 N3 no N 4 . 17573 PSU 5 . DOUB C2 O2 no N 5 . 17573 PSU 6 . SING N3 C4 no N 6 . 17573 PSU 7 . SING N3 HN3 no N 7 . 17573 PSU 8 . SING C4 C5 no N 8 . 17573 PSU 9 . DOUB C4 O4 no N 9 . 17573 PSU 10 . DOUB C5 C6 no N 10 . 17573 PSU 11 . SING C5 C1' no N 11 . 17573 PSU 12 . SING C6 H6 no N 12 . 17573 PSU 13 . SING C1' C2' no N 13 . 17573 PSU 14 . SING C1' O4' no N 14 . 17573 PSU 15 . SING C1' H1' no N 15 . 17573 PSU 16 . SING C2' O2' no N 16 . 17573 PSU 17 . SING C2' C3' no N 17 . 17573 PSU 18 . SING C2' H2' no N 18 . 17573 PSU 19 . SING O2' HO2' no N 19 . 17573 PSU 20 . SING C3' C4' no N 20 . 17573 PSU 21 . SING C3' O3' no N 21 . 17573 PSU 22 . SING C3' H3' no N 22 . 17573 PSU 23 . SING C4' O4' no N 23 . 17573 PSU 24 . SING C4' C5' no N 24 . 17573 PSU 25 . SING C4' H4' no N 25 . 17573 PSU 26 . SING O3' HO3' no N 26 . 17573 PSU 27 . SING C5' O5' no N 27 . 17573 PSU 28 . SING C5' H5' no N 28 . 17573 PSU 29 . SING C5' H5'' no N 29 . 17573 PSU 30 . SING O5' P no N 30 . 17573 PSU 31 . DOUB P OP1 no N 31 . 17573 PSU 32 . SING P OP2 no N 32 . 17573 PSU 33 . SING P OP3 no N 33 . 17573 PSU 34 . SING OP2 HOP2 no N 34 . 17573 PSU 35 . SING OP3 HOP3 no N 35 . 17573 PSU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17573 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 i6A,PSU-ASL 'natural abundance' . . 1 $coi6y . . 2.0 . . mM . . . . 17573 1 2 'potassium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 17573 1 3 EDTA 'natural abundance' . . . . . . 0.02 . . mM . . . . 17573 1 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17573 1 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17573 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 17573 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.3 . pH 17573 1 pressure 1 . atm 17573 1 temperature 298 . K 17573 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 17573 _Software.ID 1 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 17573 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17573 1 processing 17573 1 stop_ save_ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 17573 _Software.ID 2 _Software.Name InsightII _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 17573 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17573 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17573 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17573 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17573 3 'structure calculation' 17573 3 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 17573 _Software.ID 4 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17573 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17573 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 17573 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 17573 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 17573 _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 Varian INOVA . 500 . . . 17573 1 2 spectrometer_2 Varian INOVA . 600 . . . 17573 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 17573 _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 'Natural abundance 2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17573 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17573 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 17573 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.17 internal direct 1.0 . . . . . . . . . 17573 1 H 1 water protons . . . . ppm 4.17 internal direct 1.0 . . . . . . . . . 17573 1 N 15 water protons . . . . ppm 4.17 internal direct 1.0 . . . . . . . . . 17573 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 17573 _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 'Natural abundance 2D 1H-13C HSQC' . . . 17573 1 2 '2D 1H-1H NOESY' . . . 17573 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 5.69 0.03 . 1 . . . A 1 G H1' . 17573 1 2 . 1 1 1 1 G H8 H 1 7.88 0.03 . 1 . . . A 1 G H8 . 17573 1 3 . 1 1 1 1 G HO2' H 1 4.40 0.03 . 1 . . . A 1 G HO2' . 17573 1 4 . 1 1 1 1 G C1' C 13 92.22 0.03 . 1 . . . A 1 G C1' . 17573 1 5 . 1 1 2 2 G H1' H 1 5.89 0.03 . 1 . . . A 2 G H1' . 17573 1 6 . 1 1 2 2 G H8 H 1 7.58 0.03 . 1 . . . A 2 G H8 . 17573 1 7 . 1 1 2 2 G HO2' H 1 4.59 0.03 . 1 . . . A 2 G HO2' . 17573 1 8 . 1 1 2 2 G C1' C 13 91.57 0.03 . 1 . . . A 2 G C1' . 17573 1 9 . 1 1 2 2 G C8 C 13 137.11 0.03 . 1 . . . A 2 G C8 . 17573 1 10 . 1 1 3 3 G H1' H 1 5.81 0.03 . 1 . . . A 3 G H1' . 17573 1 11 . 1 1 3 3 G H3' H 1 4.53 0.03 . 1 . . . A 3 G H3' . 17573 1 12 . 1 1 3 3 G H8 H 1 7.30 0.03 . 1 . . . A 3 G H8 . 17573 1 13 . 1 1 3 3 G HO2' H 1 4.59 0.03 . 1 . . . A 3 G HO2' . 17573 1 14 . 1 1 3 3 G C1' C 13 91.53 0.03 . 1 . . . A 3 G C1' . 17573 1 15 . 1 1 3 3 G C8 C 13 136.35 0.03 . 1 . . . A 3 G C8 . 17573 1 16 . 1 1 4 4 G H1' H 1 5.75 0.03 . 1 . . . A 4 G H1' . 17573 1 17 . 1 1 4 4 G H5'' H 1 4.05 0.03 . 1 . . . A 4 G H5'' . 17573 1 18 . 1 1 4 4 G H8 H 1 7.21 0.03 . 1 . . . A 4 G H8 . 17573 1 19 . 1 1 4 4 G HO2' H 1 4.48 0.03 . 1 . . . A 4 G HO2' . 17573 1 20 . 1 1 4 4 G C8 C 13 136.50 0.03 . 1 . . . A 4 G C8 . 17573 1 21 . 1 1 5 5 A H1' H 1 6.03 0.03 . 1 . . . A 5 A H1' . 17573 1 22 . 1 1 5 5 A H2 H 1 7.95 0.03 . 1 . . . A 5 A H2 . 17573 1 23 . 1 1 5 5 A H3' H 1 4.43 0.03 . 1 . . . A 5 A H3' . 17573 1 24 . 1 1 5 5 A H5' H 1 4.05 0.03 . 1 . . . A 5 A H5' . 17573 1 25 . 1 1 5 5 A H8 H 1 7.76 0.03 . 1 . . . A 5 A H8 . 17573 1 26 . 1 1 5 5 A HO2' H 1 4.58 0.03 . 1 . . . A 5 A HO2' . 17573 1 27 . 1 1 5 5 A C1' C 13 92.04 0.03 . 1 . . . A 5 A C1' . 17573 1 28 . 1 1 5 5 A C2 C 13 155.49 0.03 . 1 . . . A 5 A C2 . 17573 1 29 . 1 1 5 5 A C8 C 13 139.32 0.03 . 1 . . . A 5 A C8 . 17573 1 30 . 1 1 6 6 C H1' H 1 5.56 0.03 . 1 . . . A 6 C H1' . 17573 1 31 . 1 1 6 6 C H5 H 1 5.21 0.03 . 1 . . . A 6 C H5 . 17573 1 32 . 1 1 6 6 C H5'' H 1 4.05 0.03 . 1 . . . A 6 C H5'' . 17573 1 33 . 1 1 6 6 C H6 H 1 7.44 0.03 . 1 . . . A 6 C H6 . 17573 1 34 . 1 1 6 6 C HO2' H 1 4.40 0.03 . 1 . . . A 6 C HO2' . 17573 1 35 . 1 1 6 6 C C1' C 13 91.74 0.03 . 1 . . . A 6 C C1' . 17573 1 36 . 1 1 6 6 C C5 C 13 96.89 0.03 . 1 . . . A 6 C C5 . 17573 1 37 . 1 1 6 6 C C6 C 13 141.55 0.03 . 1 . . . A 6 C C6 . 17573 1 38 . 1 1 7 7 U H1' H 1 5.74 0.03 . 1 . . . A 7 U H1' . 17573 1 39 . 1 1 7 7 U H5 H 1 5.55 0.03 . 1 . . . A 7 U H5 . 17573 1 40 . 1 1 7 7 U H6 H 1 7.66 0.03 . 1 . . . A 7 U H6 . 17573 1 41 . 1 1 7 7 U HO2' H 1 4.26 0.03 . 1 . . . A 7 U HO2' . 17573 1 42 . 1 1 7 7 U C1' C 13 92.18 0.03 . 1 . . . A 7 U C1' . 17573 1 43 . 1 1 7 7 U C5 C 13 104.16 0.03 . 1 . . . A 7 U C5 . 17573 1 44 . 1 1 7 7 U C6 C 13 143.25 0.03 . 1 . . . A 7 U C6 . 17573 1 45 . 1 1 8 8 G H1' H 1 5.71 0.03 . 1 . . . A 8 G H1' . 17573 1 46 . 1 1 8 8 G H8 H 1 7.88 0.03 . 1 . . . A 8 G H8 . 17573 1 47 . 1 1 8 8 G C1' C 13 90.41 0.03 . 1 . . . A 8 G C1' . 17573 1 48 . 1 1 8 8 G C8 C 13 140.64 0.03 . 1 . . . A 8 G C8 . 17573 1 49 . 1 1 9 9 U H1' H 1 5.73 0.03 . 1 . . . A 9 U H1' . 17573 1 50 . 1 1 9 9 U H5 H 1 5.49 0.03 . 1 . . . A 9 U H5 . 17573 1 51 . 1 1 9 9 U H6 H 1 7.66 0.03 . 1 . . . A 9 U H6 . 17573 1 52 . 1 1 9 9 U C1' C 13 92.18 0.03 . 1 . . . A 9 U C1' . 17573 1 53 . 1 1 9 9 U C5 C 13 104.16 0.03 . 1 . . . A 9 U C5 . 17573 1 54 . 1 1 9 9 U C6 C 13 143.86 0.03 . 1 . . . A 9 U C6 . 17573 1 55 . 1 1 10 10 A H1' H 1 5.87 0.03 . 1 . . . A 10 A H1' . 17573 1 56 . 1 1 10 10 A H2 H 1 7.73 0.03 . 1 . . . A 10 A H2 . 17573 1 57 . 1 1 10 10 A H8 H 1 8.20 0.03 . 1 . . . A 10 A H8 . 17573 1 58 . 1 1 10 10 A HO2' H 1 4.89 0.03 . 1 . . . A 10 A HO2' . 17573 1 59 . 1 1 10 10 A C1' C 13 90.41 0.03 . 1 . . . A 10 A C1' . 17573 1 60 . 1 1 10 10 A C2 C 13 155.45 0.03 . 1 . . . A 10 A C2 . 17573 1 61 . 1 1 10 10 A C8 C 13 141.43 0.03 . 1 . . . A 10 A C8 . 17573 1 62 . 1 1 11 11 6IA C1' C 13 92.82 0.03 . 1 . . . A 11 6IA C1' . 17573 1 63 . 1 1 11 11 6IA C2 C 13 154.57 0.03 . 1 . . . A 11 6IA C2 . 17573 1 64 . 1 1 11 11 6IA C8 C 13 138.70 0.03 . 1 . . . A 11 6IA C8 . 17573 1 65 . 1 1 11 11 6IA H1' H 1 5.58 0.03 . 1 . . . A 11 6IA H1' . 17573 1 66 . 1 1 11 11 6IA H121 H 1 3.67 0.03 . 1 . . . A 11 6IA H121 . 17573 1 67 . 1 1 11 11 6IA H122 H 1 3.47 0.03 . 1 . . . A 11 6IA H122 . 17573 1 68 . 1 1 11 11 6IA H132 H 1 5.06 0.03 . 1 . . . A 11 6IA H132 . 17573 1 69 . 1 1 11 11 6IA H161 H 1 1.55 0.03 . 1 . . . A 11 6IA H161 . 17573 1 70 . 1 1 11 11 6IA H162 H 1 1.55 0.03 . 1 . . . A 11 6IA H162 . 17573 1 71 . 1 1 11 11 6IA H163 H 1 1.55 0.03 . 1 . . . A 11 6IA H163 . 17573 1 72 . 1 1 11 11 6IA H2 H 1 7.88 0.03 . 1 . . . A 11 6IA H2 . 17573 1 73 . 1 1 11 11 6IA H3' H 1 4.25 0.03 . 1 . . . A 11 6IA H3' . 17573 1 74 . 1 1 11 11 6IA H8 H 1 7.70 0.03 . 1 . . . A 11 6IA H8 . 17573 1 75 . 1 1 11 11 6IA HO2' H 1 4.37 0.03 . 1 . . . A 11 6IA HO2' . 17573 1 76 . 1 1 12 12 A H1' H 1 5.45 0.03 . 1 . . . A 12 A H1' . 17573 1 77 . 1 1 12 12 A H2 H 1 8.00 0.03 . 1 . . . A 12 A H2 . 17573 1 78 . 1 1 12 12 A H3' H 1 4.47 0.03 . 1 . . . A 12 A H3' . 17573 1 79 . 1 1 12 12 A H8 H 1 7.69 0.03 . 1 . . . A 12 A H8 . 17573 1 80 . 1 1 12 12 A HO2' H 1 4.27 0.03 . 1 . . . A 12 A HO2' . 17573 1 81 . 1 1 12 12 A C1' C 13 93.28 0.03 . 1 . . . A 12 A C1' . 17573 1 82 . 1 1 12 12 A C2 C 13 155.79 0.03 . 1 . . . A 12 A C2 . 17573 1 83 . 1 1 12 12 A C8 C 13 139.20 0.03 . 1 . . . A 12 A C8 . 17573 1 84 . 1 1 13 13 PSU C6 C 13 140.08 0.03 . 1 . . . A 13 PSU C6 . 17573 1 85 . 1 1 13 13 PSU H1' H 1 4.35 0.03 . 1 . . . A 13 PSU H1' . 17573 1 86 . 1 1 13 13 PSU H6 H 1 6.99 0.03 . 1 . . . A 13 PSU H6 . 17573 1 87 . 1 1 13 13 PSU HO2' H 1 4.14 0.03 . 1 . . . A 13 PSU HO2' . 17573 1 88 . 1 1 14 14 C H1' H 1 5.56 0.03 . 1 . . . A 14 C H1' . 17573 1 89 . 1 1 14 14 C H5 H 1 5.61 0.03 . 1 . . . A 14 C H5 . 17573 1 90 . 1 1 14 14 C H6 H 1 8.01 0.03 . 1 . . . A 14 C H6 . 17573 1 91 . 1 1 14 14 C HO2' H 1 4.24 0.03 . 1 . . . A 14 C HO2' . 17573 1 92 . 1 1 14 14 C C5 C 13 96.49 0.03 . 1 . . . A 14 C C5 . 17573 1 93 . 1 1 14 14 C C6 C 13 142.89 0.03 . 1 . . . A 14 C C6 . 17573 1 94 . 1 1 15 15 C H1' H 1 5.43 0.03 . 1 . . . A 15 C H1' . 17573 1 95 . 1 1 15 15 C H3' H 1 4.26 0.03 . 1 . . . A 15 C H3' . 17573 1 96 . 1 1 15 15 C H5 H 1 5.44 0.03 . 1 . . . A 15 C H5 . 17573 1 97 . 1 1 15 15 C H6 H 1 7.87 0.03 . 1 . . . A 15 C H6 . 17573 1 98 . 1 1 15 15 C HO2' H 1 4.35 0.03 . 1 . . . A 15 C HO2' . 17573 1 99 . 1 1 15 15 C C5 C 13 96.55 0.03 . 1 . . . A 15 C C5 . 17573 1 100 . 1 1 15 15 C C6 C 13 142.23 0.03 . 1 . . . A 15 C C6 . 17573 1 101 . 1 1 16 16 C H1' H 1 5.45 0.03 . 1 . . . A 16 C H1' . 17573 1 102 . 1 1 16 16 C H3' H 1 4.24 0.03 . 1 . . . A 16 C H3' . 17573 1 103 . 1 1 16 16 C H5 H 1 5.45 0.03 . 1 . . . A 16 C H5 . 17573 1 104 . 1 1 16 16 C H6 H 1 7.82 0.03 . 1 . . . A 16 C H6 . 17573 1 105 . 1 1 16 16 C HO2' H 1 4.39 0.03 . 1 . . . A 16 C HO2' . 17573 1 106 . 1 1 16 16 C C5 C 13 96.55 0.03 . 1 . . . A 16 C C5 . 17573 1 107 . 1 1 16 16 C C6 C 13 142.23 0.03 . 1 . . . A 16 C C6 . 17573 1 108 . 1 1 17 17 C H1' H 1 5.66 0.03 . 1 . . . A 17 C H1' . 17573 1 109 . 1 1 17 17 C H5 H 1 5.47 0.03 . 1 . . . A 17 C H5 . 17573 1 110 . 1 1 17 17 C H6 H 1 7.68 0.03 . 1 . . . A 17 C H6 . 17573 1 111 . 1 1 17 17 C HO2' H 1 4.00 0.03 . 1 . . . A 17 C HO2' . 17573 1 112 . 1 1 17 17 C C5 C 13 97.24 0.03 . 1 . . . A 17 C C5 . 17573 1 113 . 1 1 17 17 C C6 C 13 142.27 0.03 . 1 . . . A 17 C C6 . 17573 1 stop_ save_