data_16654 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16654 _Entry.Title ; Solution structure of the human mitochondrial tRNAMet ASL containing the 5-formylcytidine modification in position 34 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-12-23 _Entry.Accession_date 2009-12-23 _Entry.Last_release_date 2011-06-01 _Entry.Original_release_date 2011-06-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Yann Bilbille . . . 16654 2 Paul Agris . F. . 16654 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' . 16654 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 5-formylcytidine . 16654 ASL . 16654 modification . 16654 RNA . 16654 tRNA . 16654 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16654 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 130 16654 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 1 . . 2011-06-01 2009-12-23 original author . 16654 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16644 'RNA (5'-R(*CP*UP*CP*GP*GP*CP*UP*AP*CP*GP*AP*AP*CP*CP*GP*AP*G)-3')' 16654 BMRB 16645 'RNA 5'-R(*CP*UP*CP*GP*GP*CP*UP*IP*CP*GP*AP*AP*CP*CP*GP*AP*G)-3'' 16654 BMRB 16650 'RNA (5'-R(*CP*UP*CP*GP*GP*(N)P*UP*IP*CP*GP*AP*AP*CP*CP*GP*AP*G)-3')' 16654 BMRB 16651 'RNA (5'-R(*CP*UP*CP*GP*GP*(N)P*UP*AP*CP*GP*AP*AP*CP*CP*GP*AP*G)-3')' 16654 BMRB 16655 'RNA (5'-R(*(PSU)P*CP*GP*GP*GP*CP*CP*CP*AP*UP*AP*CP*CP*CP*CP*GP*A)-3')' 16654 stop_ save_ ############### # Citations # ############### save_solution_structure_of_the_Human_mtRNAMet_f5C34 _Citation.Sf_category citations _Citation.Sf_framecode solution_structure_of_the_Human_mtRNAMet_f5C34 _Citation.Entry_ID 16654 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21168417 _Citation.Full_citation . _Citation.Title 'The human mitochondrial tRNAMet: structure/function relationship of a unique modification in the decoding of unconventional codons.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 406 _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 257 _Citation.Page_last 274 _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 Yann Bilbille . . . 16654 1 2 Estella Gustilo . M. . 16654 1 3 Kimberly Harris . A. . 16654 1 4 Christie Jones . N. . 16654 1 5 Hrvoje Lusic . . . 16654 1 6 Robert Kaiser . J. . 16654 1 7 Michael Delaney . O. . 16654 1 8 Linda Spremulli . L. . 16654 1 9 Alexander Deiters . . . 16654 1 10 Paul Agris . F. . 16654 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16654 _Assembly.ID 1 _Assembly.Name 5'-R(*(PSU)P*CP*GP*GP*GP*CP*CP*(N)P*AP*UP*AP*CP*CP*CP*CP*GP*A)-3' _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 'RNA (5'-R(*(PSU)P*CP*GP*GP*GP*CP*CP*(N)P*AP*UP*AP*CP*CP*CP*CP*GP*A)-3')' 1 $RNA_(5'-R(*(PSU)P*CP*GP*GP*GP*CP*CP*(N)P*AP*UP*AP*CP*CP*CP*CP*GP*A)-3') A . yes native no no . . . 16654 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_(5'-R(*(PSU)P*CP*GP*GP*GP*CP*CP*(N)P*AP*UP*AP*CP*CP*CP*CP*GP*A)-3') _Entity.Sf_category entity _Entity.Sf_framecode RNA_(5'-R(*(PSU)P*CP*GP*GP*GP*CP*CP*(N)P*AP*UP*AP*CP*CP*CP*CP*GP*A)-3') _Entity.Entry_ID 16654 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_(5'-R(*(PSU)P*CP*GP*GP*GP*CP*CP*(N)P*AP*UP*AP*CP*CP*CP*CP*GP*A)-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 XCGGGCCXAUACCCCGA _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 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 5268.217 _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 . PSU . 16654 1 2 . C . 16654 1 3 . G . 16654 1 4 . G . 16654 1 5 . G . 16654 1 6 . C . 16654 1 7 . C . 16654 1 8 . N . 16654 1 9 . A . 16654 1 10 . U . 16654 1 11 . A . 16654 1 12 . C . 16654 1 13 . C . 16654 1 14 . C . 16654 1 15 . C . 16654 1 16 . G . 16654 1 17 . A . 16654 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PSU 1 1 16654 1 . C 2 2 16654 1 . G 3 3 16654 1 . G 4 4 16654 1 . G 5 5 16654 1 . C 6 6 16654 1 . C 7 7 16654 1 . N 8 8 16654 1 . A 9 9 16654 1 . U 10 10 16654 1 . A 11 11 16654 1 . C 12 12 16654 1 . C 13 13 16654 1 . C 14 14 16654 1 . C 15 15 16654 1 . G 16 16 16654 1 . A 17 17 16654 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 16654 _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 $RNA_(5'-R(*(PSU)P*CP*GP*GP*GP*CP*CP*(N)P*AP*UP*AP*CP*CP*CP*CP*GP*A)-3') . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16654 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 16654 _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 $RNA_(5'-R(*(PSU)P*CP*GP*GP*GP*CP*CP*(N)P*AP*UP*AP*CP*CP*CP*CP*GP*A)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16654 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PSU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PSU _Chem_comp.Entry_ID 16654 _Chem_comp.ID PSU _Chem_comp.Provenance PDB _Chem_comp.Name PSEUDOURIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code PSU _Chem_comp.PDB_code PSU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code U _Chem_comp.Three_letter_code PSU _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID U _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H13 N2 O9 P' _Chem_comp.Formula_weight 324.181 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EVV _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 16654 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 16654 PSU InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1 InChI InChI 1.03 16654 PSU MOBMOJGXNHLLIR-GBNDHIKLSA-N InChIKey InChI 1.03 16654 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 16654 PSU O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O SMILES CACTVS 3.341 16654 PSU O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O SMILES ACDLabs 10.04 16654 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 16654 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 16654 PSU stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 45.951 . -8.341 . 4.943 . -0.870 1.101 4.517 1 . 16654 PSU C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 46.362 . -7.425 . 4.009 . -1.587 -0.035 4.567 2 . 16654 PSU N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 47.688 . -7.503 . 3.694 . -1.510 -0.946 3.580 3 . 16654 PSU C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 48.598 . -8.394 . 4.227 . -0.710 -0.728 2.516 4 . 16654 PSU C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 48.053 . -9.304 . 5.200 . 0.053 0.461 2.453 5 . 16654 PSU C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 46.756 . -9.231 . 5.507 . -0.043 1.357 3.458 6 . 16654 PSU O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 45.614 . -6.612 . 3.505 . -2.316 -0.243 5.518 7 . 16654 PSU O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 49.766 . -8.353 . 3.851 . -0.639 -1.552 1.621 8 . 16654 PSU C1' C1' C1' C1* . C . . S 0 . . . 1 no no . . . . 49.020 . -10.144 . 6.016 . 0.959 0.726 1.278 9 . 16654 PSU C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 49.879 . -9.330 . 6.985 . 2.031 -0.380 1.165 10 . 16654 PSU O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 51.185 . -9.867 . 7.050 . 3.261 0.048 1.751 11 . 16654 PSU C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 49.121 . -9.511 . 8.293 . 2.199 -0.585 -0.357 12 . 16654 PSU C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 48.635 . -10.947 . 8.182 . 1.208 0.418 -0.986 13 . 16654 PSU O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 50.001 . -9.367 . 9.401 . 3.537 -0.286 -0.758 14 . 16654 PSU O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 48.275 . -11.076 . 6.785 . 0.217 0.649 0.042 15 . 16654 PSU C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 47.442 . -11.306 . 9.040 . 0.553 -0.178 -2.233 16 . 16654 PSU O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 46.269 . -10.652 . 8.557 . -0.409 0.741 -2.751 17 . 16654 PSU P P P P . P . . N 0 . . . 1 no no . . . . 44.869 . -10.863 . 9.283 . -1.056 0.052 -4.055 18 . 16654 PSU OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 43.953 . -9.768 . 8.868 . -1.701 -1.222 -3.670 19 . 16654 PSU OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . 45.141 . -11.096 . 10.723 . -2.156 1.039 -4.694 20 . 16654 PSU OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . 44.318 . -12.244 . 8.663 . 0.099 -0.236 -5.138 21 . 16654 PSU HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 45.171 . -8.856 . 4.535 . -0.940 1.745 5.239 22 . 16654 PSU HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 48.028 . -6.837 . 2.999 . -2.033 -1.761 3.631 23 . 16654 PSU H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 46.335 . -9.928 . 6.250 . 0.529 2.273 3.426 24 . 16654 PSU H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 49.706 . -10.634 . 5.286 . 1.432 1.703 1.377 25 . 16654 PSU H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 50.019 . -8.260 . 6.703 . 1.683 -1.298 1.638 26 . 16654 PSU HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 51.718 . -9.361 . 7.651 . 3.905 -0.656 1.596 27 . 16654 PSU H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 48.304 . -8.768 . 8.449 . 1.936 -1.606 -0.635 28 . 16654 PSU H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 49.434 . -11.635 . 8.543 . 1.720 1.348 -1.235 29 . 16654 PSU HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no yes . . . . 49.528 . -9.479 . 10.217 . 4.111 -0.924 -0.312 30 . 16654 PSU H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . 47.301 . -12.409 . 9.115 . 1.315 -0.369 -2.987 31 . 16654 PSU H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 47.625 . -11.088 . 10.118 . 0.058 -1.113 -1.971 32 . 16654 PSU HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 44.305 . -11.222 . 11.156 . -2.517 0.589 -5.470 33 . 16654 PSU HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 43.482 . -12.370 . 9.096 . 0.493 0.617 -5.361 34 . 16654 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 . 16654 PSU 2 . SING N1 C6 no N 2 . 16654 PSU 3 . SING N1 HN1 no N 3 . 16654 PSU 4 . SING C2 N3 no N 4 . 16654 PSU 5 . DOUB C2 O2 no N 5 . 16654 PSU 6 . SING N3 C4 no N 6 . 16654 PSU 7 . SING N3 HN3 no N 7 . 16654 PSU 8 . SING C4 C5 no N 8 . 16654 PSU 9 . DOUB C4 O4 no N 9 . 16654 PSU 10 . DOUB C5 C6 no N 10 . 16654 PSU 11 . SING C5 C1' no N 11 . 16654 PSU 12 . SING C6 H6 no N 12 . 16654 PSU 13 . SING C1' C2' no N 13 . 16654 PSU 14 . SING C1' O4' no N 14 . 16654 PSU 15 . SING C1' H1' no N 15 . 16654 PSU 16 . SING C2' O2' no N 16 . 16654 PSU 17 . SING C2' C3' no N 17 . 16654 PSU 18 . SING C2' H2' no N 18 . 16654 PSU 19 . SING O2' HO2' no N 19 . 16654 PSU 20 . SING C3' C4' no N 20 . 16654 PSU 21 . SING C3' O3' no N 21 . 16654 PSU 22 . SING C3' H3' no N 22 . 16654 PSU 23 . SING C4' O4' no N 23 . 16654 PSU 24 . SING C4' C5' no N 24 . 16654 PSU 25 . SING C4' H4' no N 25 . 16654 PSU 26 . SING O3' HO3' no N 26 . 16654 PSU 27 . SING C5' O5' no N 27 . 16654 PSU 28 . SING C5' H5' no N 28 . 16654 PSU 29 . SING C5' H5'' no N 29 . 16654 PSU 30 . SING O5' P no N 30 . 16654 PSU 31 . DOUB P OP1 no N 31 . 16654 PSU 32 . SING P OP2 no N 32 . 16654 PSU 33 . SING P OP3 no N 33 . 16654 PSU 34 . SING OP2 HOP2 no N 34 . 16654 PSU 35 . SING OP3 HOP3 no N 35 . 16654 PSU stop_ save_ save_chem_comp_N _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_N _Chem_comp.Entry_ID 16654 _Chem_comp.ID N _Chem_comp.Provenance PDB _Chem_comp.Name 'ANY 5'-MONOPHOSPHATE NUCLEOTIDE' _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code N _Chem_comp.PDB_code N _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ROB _Chem_comp.One_letter_code N _Chem_comp.Three_letter_code N _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11O7P/c6-3-1-11-4(5(3)7)2-12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 1-DEOXY-RIBOFURANOSE-5'-PHOSPHATE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 O7 P' _Chem_comp.Formula_weight 214.110 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1G9T _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C(C(C(O1)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.5 16654 N C1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.5 16654 N CYZZKTRFOOKUMT-LMVFSUKVSA-N InChIKey InChI 1.03 16654 N InChI=1S/C5H11O7P/c6-3-1-11-4(5(3)7)2-12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1 InChI InChI 1.03 16654 N O[C@H]1CO[C@H](CO[P](O)(O)=O)[C@H]1O SMILES_CANONICAL CACTVS 3.385 16654 N O[CH]1CO[CH](CO[P](O)(O)=O)[CH]1O SMILES CACTVS 3.385 16654 N O=P(OCC1OCC(O)C1O)(O)O SMILES ACDLabs 10.04 16654 N stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 1,4-anhydro-5-O-phosphono-D-ribitol 'SYSTEMATIC NAME' ACDLabs 10.04 16654 N '[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16654 N 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 OP3 O3P . O . . N 0 . . . 1 no yes . . . . 10.761 . 86.955 . 65.197 . 3.772 -0.872 -0.895 1 . 16654 N P P P P . P . . N 0 . . . 1 no no . . . . 10.142 . 87.086 . 66.531 . 2.816 -0.013 0.074 2 . 16654 N OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 10.847 . 88.090 . 67.347 . 2.933 -0.520 1.459 3 . 16654 N OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . 8.692 . 87.283 . 66.512 . 3.257 1.535 0.030 4 . 16654 N O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 10.538 . 85.720 . 67.176 . 1.289 -0.150 -0.420 5 . 16654 N C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 9.666 . 84.781 . 67.791 . 0.187 0.412 0.294 6 . 16654 N C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 10.002 . 83.443 . 67.242 . -1.114 0.098 -0.447 7 . 16654 N O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 11.364 . 83.072 . 67.508 . -1.366 -1.316 -0.414 8 . 16654 N C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 9.128 . 82.397 . 67.841 . -2.298 0.790 0.257 9 . 16654 N O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 8.611 . 81.562 . 66.790 . -2.947 1.700 -0.634 10 . 16654 N C2' C2' C2' C2* . C . . S 0 . . . 1 no no . . . . 10.023 . 81.630 . 68.762 . -3.249 -0.372 0.632 11 . 16654 N O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 9.798 . 80.229 . 68.647 . -4.612 -0.012 0.400 12 . 16654 N C1' C1' C1' C1* . C . . N 0 . . . 1 no no . . . . 11.479 . 81.977 . 68.419 . -2.798 -1.488 -0.344 13 . 16654 N HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 10.082 . 86.927 . 64.534 . 4.709 -0.836 -0.656 14 . 16654 N HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 8.366 . 87.326 . 67.403 . 3.205 1.934 -0.850 15 . 16654 N H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . 9.806 . 84.790 . 68.882 . 0.147 -0.016 1.296 16 . 16654 N H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 8.615 . 85.033 . 67.585 . 0.313 1.493 0.366 17 . 16654 N H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 9.849 . 83.511 . 66.155 . -1.044 0.439 -1.480 18 . 16654 N H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 8.263 . 82.806 . 68.383 . -1.958 1.312 1.152 19 . 16654 N HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . 8.497 . 82.079 . 66.001 . -3.700 2.163 -0.243 20 . 16654 N H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 9.806 . 81.908 . 69.804 . -3.100 -0.678 1.668 21 . 16654 N HO2' HO2' HO2' 2HO* . H . . N 0 . . . 0 no no . . . . 9.748 . 79.990 . 67.729 . -5.246 -0.708 0.620 22 . 16654 N H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 11.997 . 81.123 . 67.957 . -3.250 -1.346 -1.326 23 . 16654 N H1'2 H1'2 H1'2 2H1* . H . . N 0 . . . 0 no no . . . . 12.074 . 82.229 . 69.309 . -3.047 -2.472 0.055 24 . 16654 N 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 . 16654 N 2 . SING OP3 HOP3 no N 2 . 16654 N 3 . DOUB P OP1 no N 3 . 16654 N 4 . SING P OP2 no N 4 . 16654 N 5 . SING P O5' no N 5 . 16654 N 6 . SING OP2 HOP2 no N 6 . 16654 N 7 . SING O5' C5' no N 7 . 16654 N 8 . SING C5' C4' no N 8 . 16654 N 9 . SING C5' H5' no N 9 . 16654 N 10 . SING C5' H5'' no N 10 . 16654 N 11 . SING C4' O4' no N 11 . 16654 N 12 . SING C4' C3' no N 12 . 16654 N 13 . SING C4' H4' no N 13 . 16654 N 14 . SING O4' C1' no N 14 . 16654 N 15 . SING C3' O3' no N 15 . 16654 N 16 . SING C3' C2' no N 16 . 16654 N 17 . SING C3' H3' no N 17 . 16654 N 18 . SING O3' HO3' no N 18 . 16654 N 19 . SING C2' O2' no N 19 . 16654 N 20 . SING C2' C1' no N 20 . 16654 N 21 . SING C2' H2' no N 21 . 16654 N 22 . SING O2' HO2' no N 22 . 16654 N 23 . SING C1' H1' no N 23 . 16654 N 24 . SING C1' H1'2 no N 24 . 16654 N stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16654 _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 'RNA (5'-R(*(PSU)P*CP*GP*GP*GP*CP*CP*(N)P*AP*UP*AP*CP*CP*CP*CP*GP*A)-3')' 'natural abundance' . . 1 $RNA_(5'-R(*(PSU)P*CP*GP*GP*GP*CP*CP*(N)P*AP*UP*AP*CP*CP*CP*CP*GP*A)-3') . . 1.0 . . mM . . . . 16654 1 2 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16654 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16654 _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 'RNA (5'-R(*(PSU)P*CP*GP*GP*GP*CP*CP*(N)P*AP*UP*AP*CP*CP*CP*CP*GP*A)-3')' 'natural abundance' . . 1 $RNA_(5'-R(*(PSU)P*CP*GP*GP*GP*CP*CP*(N)P*AP*UP*AP*CP*CP*CP*CP*GP*A)-3') . . 1 . . mM . . . . 16654 2 2 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16654 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 16654 _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' 20 . mM 16654 1 pH 6.8 . pH 16654 1 pressure 1 . atm 16654 1 temperature 298 . K 16654 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 16654 _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' . . 16654 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16654 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16654 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16654 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16654 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 16654 _Software.ID 3 _Software.Name NMRDraw _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' . . 16654 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16654 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16654 _Software.ID 4 _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' . . 16654 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16654 4 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16654 _Software.ID 5 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16654 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16654 5 'data analysis' 16654 5 'peak picking' 16654 5 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16654 _Software.ID 6 _Software.Name CNS _Software.Version 1.21 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16654 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16654 6 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 16654 _Software.ID 7 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 16654 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16654 7 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 16654 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16654 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'RT probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16654 _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 . 600 Cryoprobe . . 16654 1 2 spectrometer_2 Bruker Avance . 500 'RT probe' . . 16654 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 16654 _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 . . . . . . . . . . . . . . . . . . . . . 16654 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16654 1 3 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16654 1 4 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16654 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16654 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16654 1 7 '2D 1H-31P HETCOR' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16654 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 16654 _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 4.75 internal direct 1 . . . . . . . . . 16654 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 16654 _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 2 '2D 1H-1H NOESY' . . . 16654 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PSU H1 H 1 11.596 0.001 . 1 . . . . 27 P H1 . 16654 1 2 . 1 1 1 1 PSU H1' H 1 5.789 0.001 . 1 . . . . 27 P H1' . 16654 1 3 . 1 1 1 1 PSU H2' H 1 4.516 0.004 . 1 . . . . 27 P H2' . 16654 1 4 . 1 1 1 1 PSU H3 H 1 11.596 0.004 . 1 . . . . 27 P H3 . 16654 1 5 . 1 1 1 1 PSU H3' H 1 4.465 0.005 . 1 . . . . 27 P H3' . 16654 1 6 . 1 1 1 1 PSU H4' H 1 4.210 0.005 . 1 . . . . 27 P H4' . 16654 1 7 . 1 1 1 1 PSU H5' H 1 3.998 0.004 . 2 . . . . 27 P H5' . 16654 1 8 . 1 1 1 1 PSU H5'' H 1 3.845 0.005 . 2 . . . . 27 P H5'' . 16654 1 9 . 1 1 1 1 PSU H6 H 1 7.747 0.018 . 1 . . . . 27 P H6 . 16654 1 10 . 1 1 2 2 C H1' H 1 5.700 0.005 . 1 . . . . 28 C H1' . 16654 1 11 . 1 1 2 2 C H2' H 1 4.586 0.010 . 1 . . . . 28 C H2' . 16654 1 12 . 1 1 2 2 C H3' H 1 4.653 0.010 . 1 . . . . 28 C H3' . 16654 1 13 . 1 1 2 2 C H4' H 1 4.492 0.002 . 1 . . . . 28 C H4' . 16654 1 14 . 1 1 2 2 C H5 H 1 5.838 0.004 . 1 . . . . 28 C H5 . 16654 1 15 . 1 1 2 2 C H5'' H 1 4.047 0.004 . 2 . . . . 28 C H5'' . 16654 1 16 . 1 1 2 2 C H6 H 1 8.020 0.006 . 1 . . . . 28 C H6 . 16654 1 17 . 1 1 2 2 C H41 H 1 6.936 0.015 . 2 . . . . 28 C H41 . 16654 1 18 . 1 1 2 2 C H42 H 1 8.395 0.010 . 2 . . . . 28 C H42 . 16654 1 19 . 1 1 3 3 G H1 H 1 12.263 0.001 . 1 . . . . 29 G H1 . 16654 1 20 . 1 1 3 3 G H1' H 1 5.750 0.005 . 1 . . . . 29 G H1' . 16654 1 21 . 1 1 3 3 G H2' H 1 4.647 0.030 . 1 . . . . 29 G H2' . 16654 1 22 . 1 1 3 3 G H3' H 1 4.502 0.008 . 1 . . . . 29 G H3' . 16654 1 23 . 1 1 3 3 G H4' H 1 4.435 0.059 . 1 . . . . 29 G H4' . 16654 1 24 . 1 1 3 3 G H5'' H 1 4.169 0.003 . 2 . . . . 29 G H5'' . 16654 1 25 . 1 1 3 3 G H8 H 1 7.633 0.008 . 1 . . . . 29 G H8 . 16654 1 26 . 1 1 4 4 G H1 H 1 12.722 0.006 . 1 . . . . 30 G H1 . 16654 1 27 . 1 1 4 4 G H1' H 1 5.725 0.010 . 1 . . . . 30 G H1' . 16654 1 28 . 1 1 4 4 G H2' H 1 4.591 0.009 . 1 . . . . 30 G H2' . 16654 1 29 . 1 1 4 4 G H3' H 1 4.428 0.003 . 1 . . . . 30 G H3' . 16654 1 30 . 1 1 4 4 G H4' H 1 4.466 0.002 . 1 . . . . 30 G H4' . 16654 1 31 . 1 1 4 4 G H5'' H 1 4.080 0.001 . 2 . . . . 30 G H5'' . 16654 1 32 . 1 1 4 4 G H8 H 1 7.134 0.006 . 1 . . . . 30 G H8 . 16654 1 33 . 1 1 5 5 G H1 H 1 13.107 0.005 . 1 . . . . 31 G H1 . 16654 1 34 . 1 1 5 5 G H1' H 1 5.754 0.003 . 1 . . . . 31 G H1' . 16654 1 35 . 1 1 5 5 G H2' H 1 4.520 0.006 . 1 . . . . 31 G H2' . 16654 1 36 . 1 1 5 5 G H3' H 1 4.375 0.011 . 1 . . . . 31 G H3' . 16654 1 37 . 1 1 5 5 G H4' H 1 4.443 0.003 . 1 . . . . 31 G H4' . 16654 1 38 . 1 1 5 5 G H5' H 1 4.471 0.010 . 2 . . . . 31 G H5' . 16654 1 39 . 1 1 5 5 G H5'' H 1 4.042 0.001 . 2 . . . . 31 G H5'' . 16654 1 40 . 1 1 5 5 G H8 H 1 7.028 0.005 . 1 . . . . 31 G H8 . 16654 1 41 . 1 1 6 6 C H1' H 1 5.514 0.005 . 1 . . . . 32 C H1' . 16654 1 42 . 1 1 6 6 C H2' H 1 4.246 0.003 . 1 . . . . 32 C H2' . 16654 1 43 . 1 1 6 6 C H3' H 1 4.339 0.009 . 1 . . . . 32 C H3' . 16654 1 44 . 1 1 6 6 C H4' H 1 4.345 0.006 . 1 . . . . 32 C H4' . 16654 1 45 . 1 1 6 6 C H5 H 1 5.241 0.007 . 1 . . . . 32 C H5 . 16654 1 46 . 1 1 6 6 C H5'' H 1 4.086 0.003 . 2 . . . . 32 C H5'' . 16654 1 47 . 1 1 6 6 C H6 H 1 7.361 0.004 . 1 . . . . 32 C H6 . 16654 1 48 . 1 1 7 7 C H1' H 1 5.674 0.014 . 1 . . . . 33 C H1' . 16654 1 49 . 1 1 7 7 C H2' H 1 4.771 0.050 . 1 . . . . 33 C H2' . 16654 1 50 . 1 1 7 7 C H3' H 1 4.443 0.089 . 1 . . . . 33 C H3' . 16654 1 51 . 1 1 7 7 C H5 H 1 5.960 0.004 . 1 . . . . 33 C H5 . 16654 1 52 . 1 1 7 7 C H5'' H 1 4.105 0.006 . 2 . . . . 33 C H5'' . 16654 1 53 . 1 1 7 7 C H6 H 1 7.825 0.007 . 1 . . . . 33 C H6 . 16654 1 54 . 1 1 8 8 N H1' H 1 5.454 0.007 . 1 . . . . 34 F H1' . 16654 1 55 . 1 1 8 8 N H2' H 1 4.347 0.015 . 1 . . . . 34 F H2' . 16654 1 56 . 1 1 8 8 N H3' H 1 4.391 0.006 . 1 . . . . 34 F H3' . 16654 1 57 . 1 1 8 8 N H4' H 1 4.320 0.005 . 1 . . . . 34 F H4' . 16654 1 58 . 1 1 8 8 N H5'' H 1 4.101 0.001 . 2 . . . . 34 F H5'' . 16654 1 59 . 1 1 8 8 N H6 H 1 8.704 0.005 . 1 . . . . 34 F H6 . 16654 1 60 . 1 1 8 8 N H7 H 1 9.541 0.008 . 1 . . . . 34 F H7 . 16654 1 61 . 1 1 9 9 A H1' H 1 5.992 0.005 . 1 . . . . 35 A H1' . 16654 1 62 . 1 1 9 9 A H2 H 1 7.717 0.002 . 1 . . . . 35 A H2 . 16654 1 63 . 1 1 9 9 A H2' H 1 4.455 0.002 . 1 . . . . 35 A H2' . 16654 1 64 . 1 1 9 9 A H3' H 1 5.143 0.010 . 1 . . . . 35 A H3' . 16654 1 65 . 1 1 9 9 A H4' H 1 4.375 0.002 . 1 . . . . 35 A H4' . 16654 1 66 . 1 1 9 9 A H5'' H 1 4.076 0.003 . 2 . . . . 35 A H5'' . 16654 1 67 . 1 1 9 9 A H8 H 1 8.053 0.007 . 1 . . . . 35 A H8 . 16654 1 68 . 1 1 10 10 U H1' H 1 5.934 0.001 . 1 . . . . 36 U H1' . 16654 1 69 . 1 1 10 10 U H2' H 1 4.569 0.006 . 1 . . . . 36 U H2' . 16654 1 70 . 1 1 10 10 U H3' H 1 4.610 0.003 . 1 . . . . 36 U H3' . 16654 1 71 . 1 1 10 10 U H4' H 1 4.466 0.001 . 1 . . . . 36 U H4' . 16654 1 72 . 1 1 10 10 U H5 H 1 5.723 0.004 . 1 . . . . 36 U H5 . 16654 1 73 . 1 1 10 10 U H6 H 1 7.775 0.004 . 1 . . . . 36 U H6 . 16654 1 74 . 1 1 11 11 A H1' H 1 5.961 0.007 . 1 . . . . 37 A H1' . 16654 1 75 . 1 1 11 11 A H2 H 1 7.779 0.090 . 1 . . . . 37 A H2 . 16654 1 76 . 1 1 11 11 A H2' H 1 4.860 0.008 . 1 . . . . 37 A H2' . 16654 1 77 . 1 1 11 11 A H3' H 1 4.538 0.005 . 1 . . . . 37 A H3' . 16654 1 78 . 1 1 11 11 A H4' H 1 4.542 0.002 . 1 . . . . 37 A H4' . 16654 1 79 . 1 1 11 11 A H5' H 1 4.518 0.002 . 2 . . . . 37 A H5' . 16654 1 80 . 1 1 11 11 A H5'' H 1 4.235 0.002 . 2 . . . . 37 A H5'' . 16654 1 81 . 1 1 12 12 C H1' H 1 5.274 0.008 . 1 . . . . 38 C H1' . 16654 1 82 . 1 1 12 12 C H2' H 1 4.583 0.007 . 1 . . . . 38 C H2' . 16654 1 83 . 1 1 12 12 C H3' H 1 4.228 0.005 . 1 . . . . 38 C H3' . 16654 1 84 . 1 1 12 12 C H4' H 1 4.400 0.001 . 1 . . . . 38 C H4' . 16654 1 85 . 1 1 12 12 C H5 H 1 5.200 0.011 . 1 . . . . 38 C H5 . 16654 1 86 . 1 1 12 12 C H5'' H 1 4.093 0.000 . 2 . . . . 38 C H5'' . 16654 1 87 . 1 1 12 12 C H6 H 1 7.089 0.005 . 1 . . . . 38 C H6 . 16654 1 88 . 1 1 13 13 C H1' H 1 5.555 0.011 . 1 . . . . 39 C H1' . 16654 1 89 . 1 1 13 13 C H2' H 1 4.353 0.005 . 1 . . . . 39 C H2' . 16654 1 90 . 1 1 13 13 C H3' H 1 4.524 0.005 . 1 . . . . 39 C H3' . 16654 1 91 . 1 1 13 13 C H4' H 1 4.408 0.005 . 1 . . . . 39 C H4' . 16654 1 92 . 1 1 13 13 C H5 H 1 5.736 0.012 . 1 . . . . 39 C H5 . 16654 1 93 . 1 1 13 13 C H5'' H 1 4.103 0.001 . 2 . . . . 39 C H5'' . 16654 1 94 . 1 1 13 13 C H6 H 1 7.933 0.006 . 1 . . . . 39 C H6 . 16654 1 95 . 1 1 13 13 C H41 H 1 7.247 0.016 . 2 . . . . 39 C H41 . 16654 1 96 . 1 1 13 13 C H42 H 1 8.576 0.008 . 2 . . . . 39 C H42 . 16654 1 97 . 1 1 14 14 C H1' H 1 5.543 0.005 . 1 . . . . 40 C H1' . 16654 1 98 . 1 1 14 14 C H2' H 1 4.351 0.003 . 1 . . . . 40 C H2' . 16654 1 99 . 1 1 14 14 C H3' H 1 4.545 0.004 . 1 . . . . 40 C H3' . 16654 1 100 . 1 1 14 14 C H4' H 1 4.412 0.002 . 1 . . . . 40 C H4' . 16654 1 101 . 1 1 14 14 C H5 H 1 5.546 0.004 . 1 . . . . 40 C H5 . 16654 1 102 . 1 1 14 14 C H5'' H 1 4.081 0.001 . 2 . . . . 40 C H5'' . 16654 1 103 . 1 1 14 14 C H6 H 1 7.905 0.009 . 1 . . . . 40 C H6 . 16654 1 104 . 1 1 14 14 C H41 H 1 6.999 0.012 . 2 . . . . 40 C H41 . 16654 1 105 . 1 1 14 14 C H42 H 1 8.474 0.007 . 2 . . . . 40 C H42 . 16654 1 106 . 1 1 15 15 C H1' H 1 5.495 0.007 . 1 . . . . 41 C H1' . 16654 1 107 . 1 1 15 15 C H2' H 1 4.535 0.003 . 1 . . . . 41 C H2' . 16654 1 108 . 1 1 15 15 C H3' H 1 4.565 0.009 . 1 . . . . 41 C H3' . 16654 1 109 . 1 1 15 15 C H4' H 1 4.394 0.008 . 1 . . . . 41 C H4' . 16654 1 110 . 1 1 15 15 C H5 H 1 5.486 0.008 . 1 . . . . 41 C H5 . 16654 1 111 . 1 1 15 15 C H5'' H 1 4.088 0.001 . 2 . . . . 41 C H5'' . 16654 1 112 . 1 1 15 15 C H6 H 1 7.759 0.006 . 1 . . . . 41 C H6 . 16654 1 113 . 1 1 15 15 C H41 H 1 6.760 0.011 . 2 . . . . 41 C H41 . 16654 1 114 . 1 1 15 15 C H42 H 1 8.278 0.008 . 2 . . . . 41 C H42 . 16654 1 115 . 1 1 16 16 G H1' H 1 5.665 0.004 . 1 . . . . 42 G H1' . 16654 1 116 . 1 1 16 16 G H2' H 1 4.478 0.004 . 1 . . . . 42 G H2' . 16654 1 117 . 1 1 16 16 G H3' H 1 4.573 0.004 . 1 . . . . 42 G H3' . 16654 1 118 . 1 1 16 16 G H4' H 1 4.442 0.001 . 1 . . . . 42 G H4' . 16654 1 119 . 1 1 16 16 G H5'' H 1 4.101 0.007 . 2 . . . . 42 G H5'' . 16654 1 120 . 1 1 16 16 G H8 H 1 7.517 0.004 . 1 . . . . 42 G H8 . 16654 1 121 . 1 1 17 17 A H1' H 1 6.041 0.003 . 1 . . . . 43 A H1' . 16654 1 122 . 1 1 17 17 A H2 H 1 7.996 0.005 . 1 . . . . 43 A H2 . 16654 1 123 . 1 1 17 17 A H2' H 1 4.121 0.006 . 1 . . . . 43 A H2' . 16654 1 124 . 1 1 17 17 A H3' H 1 4.323 0.003 . 1 . . . . 43 A H3' . 16654 1 125 . 1 1 17 17 A H4' H 1 4.282 0.001 . 1 . . . . 43 A H4' . 16654 1 126 . 1 1 17 17 A H5' H 1 4.289 0.001 . 2 . . . . 43 A H5' . 16654 1 127 . 1 1 17 17 A H5'' H 1 4.077 0.006 . 2 . . . . 43 A H5'' . 16654 1 128 . 1 1 17 17 A H8 H 1 7.862 0.003 . 1 . . . . 43 A H8 . 16654 1 129 . 1 1 17 17 A H61 H 1 8.069 0.002 . 2 . . . . 43 A H61 . 16654 1 130 . 1 1 17 17 A H62 H 1 8.912 0.001 . 2 . . . . 43 A H62 . 16654 1 stop_ save_