data_15915 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15915 _Entry.Title ; NMR structure of the human tRNALys3 bound to the HIV genome Loop I ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-08-09 _Entry.Accession_date 2008-08-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'NMR structure of the human tRNALys3 bound to the HIV genome Loop I containing 2 modified nucleosides: pseudouridine and 2-thiouridine in position 39 and 34 respectively' _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 . . . 15915 2 Franck Vendeix . P.A. . 15915 3 Richard Guenther . . . 15915 4 Andrzej Malkiewicz . . . 15915 5 Xavier Ariza . . . 15915 6 Jaume Vilarrasa . . . 15915 7 Paul Agris . . . 15915 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 . 'not applicable' 'not applicable' . 15915 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 2-thiouridine . 15915 HIV . 15915 modifications . 15915 NMR . 15915 pseudouridine . 15915 PSU . 15915 RNA . 15915 S2U . 15915 tRNALys3 . 15915 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 15915 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 252 15915 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2009-06-10 2008-08-09 update BMRB 'complete entry citation' 15915 2 . . 2009-05-05 2008-08-09 update BMRB 'update entry citation' 15915 1 . . 2008-09-30 2008-08-09 original author 'original release' 15915 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K7E 'BMRB Entry Tracking System' 15915 stop_ save_ ############### # Citations # ############### save_1 _Citation.Sf_category citations _Citation.Sf_framecode 1 _Citation.Entry_ID 15915 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19324888 _Citation.Full_citation . _Citation.Title ; The structure of the human tRNALys3 anticodon bound to the HIV genome is stabilized by modified nucleosides and adjacent mismatch base pairs ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 37 _Citation.Journal_issue 10 _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 3342 _Citation.Page_last 3353 _Citation.Year 2009 _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 . . . 15915 1 2 Franck Vendeix . A.P. . 15915 1 3 Richard Guenther . . . 15915 1 4 Andrzej Malkiewicz . . . 15915 1 5 Xavier Ariza . . . 15915 1 6 Jaume Vilarrasa . . . 15915 1 7 Paul Agris . F. . 15915 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15915 _Assembly.ID 1 _Assembly.Name 5'-R(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3')' 1 $RNA_(5'-R(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3') A . yes native no no . . . 15915 1 2 'T-RNA (5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3')' 2 $T-RNA_(5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3') B . yes native no no . . . 15915 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_(5'-R(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode RNA_(5'-R(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3') _Entity.Entry_ID 15915 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_(5'-R(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-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 GCGGUGUAAAAG _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment 'HIV A-loop' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3915.436 _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 1 158 G . 15915 1 2 159 C . 15915 1 3 160 G . 15915 1 4 161 G . 15915 1 5 162 U . 15915 1 6 163 G . 15915 1 7 164 U . 15915 1 8 165 A . 15915 1 9 166 A . 15915 1 10 167 A . 15915 1 11 168 A . 15915 1 12 169 G . 15915 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 15915 1 . C 2 2 15915 1 . G 3 3 15915 1 . G 4 4 15915 1 . U 5 5 15915 1 . G 6 6 15915 1 . U 7 7 15915 1 . A 8 8 15915 1 . A 9 9 15915 1 . A 10 10 15915 1 . A 11 11 15915 1 . G 12 12 15915 1 stop_ save_ save_T-RNA_(5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3') _Entity.Sf_category entity _Entity.Sf_framecode T-RNA_(5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3') _Entity.Entry_ID 15915 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name T-RNA_(5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CUXUUAAXCUGC _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment 'tRNALys3 ASL' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3386.044 _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 32 C . 15915 2 2 33 U . 15915 2 3 34 2SU . 15915 2 4 35 U . 15915 2 5 36 U . 15915 2 6 37 A . 15915 2 7 38 A . 15915 2 8 39 PSU . 15915 2 9 40 C . 15915 2 10 41 U . 15915 2 11 42 G . 15915 2 12 43 C . 15915 2 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 . C 1 1 15915 2 . U 2 2 15915 2 . 2SU 3 3 15915 2 . U 4 4 15915 2 . U 5 5 15915 2 . A 6 6 15915 2 . A 7 7 15915 2 . PSU 8 8 15915 2 . C 9 9 15915 2 . U 10 10 15915 2 . G 11 11 15915 2 . C 12 12 15915 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15915 _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(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3') . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15915 1 2 2 $T-RNA_(5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3') . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15915 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 15915 _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(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15915 1 2 2 $T-RNA_(5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15915 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_2SU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2SU _Chem_comp.Entry_ID 15915 _Chem_comp.ID 2SU _Chem_comp.Provenance . _Chem_comp.Name 2-THIOURIDINE-5'-MONOPHOSPHATE _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code 2SU _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula . _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ save_chem_comp_PSU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PSU _Chem_comp.Entry_ID 15915 _Chem_comp.ID PSU _Chem_comp.Provenance . _Chem_comp.Name PSEUDOURIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PSU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code U _Chem_comp.Three_letter_code PSU _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID U _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H13 N2 O9 P' _Chem_comp.Formula_weight 324.181 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EVV _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 18 15:06:03 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 C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 15915 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 15915 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 15915 PSU MOBMOJGXNHLLIR-GBNDHIKLSA-N InChIKey InChI 1.03 15915 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 15915 PSU O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O SMILES CACTVS 3.341 15915 PSU O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O SMILES ACDLabs 10.04 15915 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 15915 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 15915 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 . 15915 PSU C2 . C2 . . C . . N 0 . . . . no no . . . . 46.362 . -7.425 . 4.009 . -1.587 -0.035 4.567 2 . 15915 PSU N3 . N3 . . N . . N 0 . . . . no no . . . . 47.688 . -7.503 . 3.694 . -1.510 -0.946 3.580 3 . 15915 PSU C4 . C4 . . C . . N 0 . . . . no no . . . . 48.598 . -8.394 . 4.227 . -0.710 -0.728 2.516 4 . 15915 PSU C5 . C5 . . C . . N 0 . . . . no no . . . . 48.053 . -9.304 . 5.200 . 0.053 0.461 2.453 5 . 15915 PSU C6 . C6 . . C . . N 0 . . . . no no . . . . 46.756 . -9.231 . 5.507 . -0.043 1.357 3.458 6 . 15915 PSU O2 . O2 . . O . . N 0 . . . . no no . . . . 45.614 . -6.612 . 3.505 . -2.316 -0.243 5.518 7 . 15915 PSU O4 . O4 . . O . . N 0 . . . . no no . . . . 49.766 . -8.353 . 3.851 . -0.639 -1.552 1.621 8 . 15915 PSU C1' . C1' . . C . . S 0 . . . . no no . . . . 49.020 . -10.144 . 6.016 . 0.959 0.726 1.278 9 . 15915 PSU C2' . C2' . . C . . R 0 . . . . no no . . . . 49.879 . -9.330 . 6.985 . 2.031 -0.380 1.165 10 . 15915 PSU O2' . O2' . . O . . N 0 . . . . no no . . . . 51.185 . -9.867 . 7.050 . 3.261 0.048 1.751 11 . 15915 PSU C3' . C3' . . C . . S 0 . . . . no no . . . . 49.121 . -9.511 . 8.293 . 2.199 -0.585 -0.357 12 . 15915 PSU C4' . C4' . . C . . R 0 . . . . no no . . . . 48.635 . -10.947 . 8.182 . 1.208 0.418 -0.986 13 . 15915 PSU O3' . O3' . . O . . N 0 . . . . no no . . . . 50.001 . -9.367 . 9.401 . 3.537 -0.286 -0.758 14 . 15915 PSU O4' . O4' . . O . . N 0 . . . . no no . . . . 48.275 . -11.076 . 6.785 . 0.217 0.649 0.042 15 . 15915 PSU C5' . C5' . . C . . N 0 . . . . no no . . . . 47.442 . -11.306 . 9.040 . 0.553 -0.178 -2.233 16 . 15915 PSU O5' . O5' . . O . . N 0 . . . . no no . . . . 46.269 . -10.652 . 8.557 . -0.409 0.741 -2.751 17 . 15915 PSU P . P . . P . . N 0 . . . . no no . . . . 44.869 . -10.863 . 9.283 . -1.056 0.052 -4.055 18 . 15915 PSU OP1 . OP1 . . O . . N 0 . . . . no no . . . . 43.953 . -9.768 . 8.868 . -1.701 -1.222 -3.670 19 . 15915 PSU OP2 . OP2 . . O . . N 0 . . . . no no . . . . 45.141 . -11.096 . 10.723 . -2.156 1.039 -4.694 20 . 15915 PSU OP3 . OP3 . . O . . N 0 . . . . no yes . . . . 44.318 . -12.244 . 8.663 . 0.099 -0.236 -5.138 21 . 15915 PSU HN1 . HN1 . . H . . N 0 . . . . no no . . . . 45.171 . -8.856 . 4.535 . -0.940 1.745 5.239 22 . 15915 PSU HN3 . HN3 . . H . . N 0 . . . . no no . . . . 48.028 . -6.837 . 2.999 . -2.033 -1.761 3.631 23 . 15915 PSU H6 . H6 . . H . . N 0 . . . . no no . . . . 46.335 . -9.928 . 6.250 . 0.529 2.273 3.426 24 . 15915 PSU H1' . H1' . . H . . N 0 . . . . no no . . . . 49.706 . -10.634 . 5.286 . 1.432 1.703 1.377 25 . 15915 PSU H2' . H2' . . H . . N 0 . . . . no no . . . . 50.019 . -8.260 . 6.703 . 1.683 -1.298 1.638 26 . 15915 PSU HO2' . HO2' . . H . . N 0 . . . . no no . . . . 51.718 . -9.361 . 7.651 . 3.905 -0.656 1.596 27 . 15915 PSU H3' . H3' . . H . . N 0 . . . . no no . . . . 48.304 . -8.768 . 8.449 . 1.936 -1.606 -0.635 28 . 15915 PSU H4' . H4' . . H . . N 0 . . . . no no . . . . 49.434 . -11.635 . 8.543 . 1.720 1.348 -1.235 29 . 15915 PSU HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 49.528 . -9.479 . 10.217 . 4.111 -0.924 -0.312 30 . 15915 PSU H5' . H5' . . H . . N 0 . . . . no no . . . . 47.301 . -12.409 . 9.115 . 1.315 -0.369 -2.987 31 . 15915 PSU H5'' . H5'' . . H . . N 0 . . . . no no . . . . 47.625 . -11.088 . 10.118 . 0.058 -1.113 -1.971 32 . 15915 PSU HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 44.305 . -11.222 . 11.156 . -2.517 0.589 -5.470 33 . 15915 PSU HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 43.482 . -12.370 . 9.096 . 0.493 0.617 -5.361 34 . 15915 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 . 15915 PSU 2 . SING N1 C6 no N 2 . 15915 PSU 3 . SING N1 HN1 no N 3 . 15915 PSU 4 . SING C2 N3 no N 4 . 15915 PSU 5 . DOUB C2 O2 no N 5 . 15915 PSU 6 . SING N3 C4 no N 6 . 15915 PSU 7 . SING N3 HN3 no N 7 . 15915 PSU 8 . SING C4 C5 no N 8 . 15915 PSU 9 . DOUB C4 O4 no N 9 . 15915 PSU 10 . DOUB C5 C6 no N 10 . 15915 PSU 11 . SING C5 C1' no N 11 . 15915 PSU 12 . SING C6 H6 no N 12 . 15915 PSU 13 . SING C1' C2' no N 13 . 15915 PSU 14 . SING C1' O4' no N 14 . 15915 PSU 15 . SING C1' H1' no N 15 . 15915 PSU 16 . SING C2' O2' no N 16 . 15915 PSU 17 . SING C2' C3' no N 17 . 15915 PSU 18 . SING C2' H2' no N 18 . 15915 PSU 19 . SING O2' HO2' no N 19 . 15915 PSU 20 . SING C3' C4' no N 20 . 15915 PSU 21 . SING C3' O3' no N 21 . 15915 PSU 22 . SING C3' H3' no N 22 . 15915 PSU 23 . SING C4' O4' no N 23 . 15915 PSU 24 . SING C4' C5' no N 24 . 15915 PSU 25 . SING C4' H4' no N 25 . 15915 PSU 26 . SING O3' HO3' no N 26 . 15915 PSU 27 . SING C5' O5' no N 27 . 15915 PSU 28 . SING C5' H5' no N 28 . 15915 PSU 29 . SING C5' H5'' no N 29 . 15915 PSU 30 . SING O5' P no N 30 . 15915 PSU 31 . DOUB P OP1 no N 31 . 15915 PSU 32 . SING P OP2 no N 32 . 15915 PSU 33 . SING P OP3 no N 33 . 15915 PSU 34 . SING OP2 HOP2 no N 34 . 15915 PSU 35 . SING OP3 HOP3 no N 35 . 15915 PSU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_vgps-H2O_D2O _Sample.Sf_category sample _Sample.Sf_framecode vgps-H2O_D2O _Sample.Entry_ID 15915 _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(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3')' 'natural abundance' . . 1 $RNA_(5'-R(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3') . . 0.3-1.2 . . mM . . . . 15915 1 2 'T-RNA (5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3')' 'natural abundance' . . 2 $T-RNA_(5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3') . . 0.3-1.2 . . mM . . . . 15915 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 15915 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 15915 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15915 1 6 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 15915 1 stop_ save_ save_vgps-D2O _Sample.Sf_category sample _Sample.Sf_framecode vgps-D2O _Sample.Entry_ID 15915 _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(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3')' 'natural abundance' . . 1 $RNA_(5'-R(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3') . . 0.3-1.2 . . mM . . . . 15915 2 2 'T-RNA (5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3')' 'natural abundance' . . 2 $T-RNA_(5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3') . . 0.3-1.2 . . mM . . . . 15915 2 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 15915 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 15915 2 5 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 15915 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_276 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_276 _Sample_condition_list.Entry_ID 15915 _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' 100 . mM 15915 1 pH 6.5 . pH 15915 1 pressure 1 . atm 15915 1 temperature 276 . K 15915 1 stop_ save_ save_sample_conditions_293 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_293 _Sample_condition_list.Entry_ID 15915 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 15915 2 pH 6.5 . pH 15915 2 pressure 1 . atm 15915 2 temperature 293 . K 15915 2 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15915 _Software.ID 1 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15915 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15915 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15915 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15915 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15915 2 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 15915 _Software.ID 3 _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' . . 15915 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15915 3 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 15915 _Software.ID 4 _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' . . 15915 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15915 4 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15915 _Software.ID 5 _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' . . 15915 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15915 5 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15915 _Software.ID 6 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 15915 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15915 6 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15915 _Software.ID 7 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15915 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15915 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 15915 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 15915 _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 15915 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 15915 1 2 spectrometer_2 Varian INOVA . 600 . . . 15915 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 15915 _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 $vgps-H2O_D2O isotropic . . 1 $sample_conditions_276 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15915 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $vgps-H2O_D2O isotropic . . 2 $sample_conditions_293 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15915 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $vgps-D2O isotropic . . 2 $sample_conditions_293 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15915 1 4 '2D DQF-COSY' no . . . . . . . . . . 2 $vgps-D2O isotropic . . 2 $sample_conditions_293 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15915 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $vgps-D2O isotropic . . 2 $sample_conditions_293 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15915 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $vgps-H2O_D2O isotropic . . 1 $sample_conditions_276 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15915 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 15915 _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 4.76 internal direct 1.000000000 . . . . . . . . . 15915 1 stop_ save_ save_chemical_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_2 _Chem_shift_reference.Entry_ID 15915 _Chem_shift_reference.ID 2 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 5.002 internal direct 1.000000000 . . . . . . . . . 15915 2 stop_ save_ save_chemical_shift_reference_3 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_3 _Chem_shift_reference.Entry_ID 15915 _Chem_shift_reference.ID 3 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.000000000 . . . . . . . . . 15915 3 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 15915 _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_276 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_2 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 15915 1 2 '2D 1H-1H NOESY' . . . 15915 1 3 '2D 1H-13C HSQC' . . . 15915 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 . 2 2 1 1 C H1' H 1 5.565 0.001 . 1 . . . . 32 C H1' . 15915 1 2 . 2 2 1 1 C H2' H 1 4.509 0.002 . 1 . . . . 32 C H2' . 15915 1 3 . 2 2 1 1 C H3' H 1 4.566 0.002 . 1 . . . . 32 C H3' . 15915 1 4 . 2 2 1 1 C H5 H 1 5.984 0.001 . 1 . . . . 32 C H5 . 15915 1 5 . 2 2 1 1 C H42 H 1 8.203 0.001 . 2 . . . . 32 C H42 . 15915 1 6 . 2 2 1 1 C H41 H 1 7.317 0.003 . 2 . . . . 32 C H41 . 15915 1 7 . 2 2 1 1 C H6 H 1 8.194 0.008 . 1 . . . . 32 C H6 . 15915 1 8 . 2 2 2 2 U H1' H 1 5.665 0.004 . 1 . . . . 33 U H1' . 15915 1 9 . 2 2 2 2 U H2' H 1 4.512 0.009 . 1 . . . . 33 U H2' . 15915 1 10 . 2 2 2 2 U H3 H 1 14.526 0.008 . 1 . . . . 33 U H3 . 15915 1 11 . 2 2 2 2 U H3' H 1 4.762 0.003 . 1 . . . . 33 U H3' . 15915 1 12 . 2 2 2 2 U H5 H 1 5.532 0.001 . 1 . . . . 33 U H5 . 15915 1 13 . 2 2 2 2 U H6 H 1 8.203 0.003 . 1 . . . . 33 U H6 . 15915 1 14 . 2 2 3 3 2SU H1' H 1 6.157 0.006 . 1 . . . . 34 2SU H1' . 15915 1 15 . 2 2 3 3 2SU H2' H 1 4.490 0.008 . 1 . . . . 34 2SU H2' . 15915 1 16 . 2 2 3 3 2SU H3 H 1 14.258 0.008 . 1 . . . . 34 2SU H3 . 15915 1 17 . 2 2 3 3 2SU H3' H 1 4.858 0.003 . 1 . . . . 34 2SU H3' . 15915 1 18 . 2 2 3 3 2SU H5 H 1 5.984 0.002 . 1 . . . . 34 2SU H5 . 15915 1 19 . 2 2 3 3 2SU H6 H 1 8.249 0.002 . 1 . . . . 34 2SU H6 . 15915 1 20 . 2 2 4 4 U H1' H 1 5.649 0.008 . 1 . . . . 35 U H1' . 15915 1 21 . 2 2 4 4 U H2' H 1 4.369 0.005 . 1 . . . . 35 U H2' . 15915 1 22 . 2 2 4 4 U H3 H 1 13.561 0.005 . 1 . . . . 35 U H3 . 15915 1 23 . 2 2 4 4 U H3' H 1 4.767 0.009 . 1 . . . . 35 U H3' . 15915 1 24 . 2 2 4 4 U H5 H 1 5.637 0.003 . 1 . . . . 35 U H5 . 15915 1 25 . 2 2 4 4 U H6 H 1 8.095 0.008 . 1 . . . . 35 U H6 . 15915 1 26 . 2 2 5 5 U H1' H 1 5.540 0.003 . 1 . . . . 36 U H1' . 15915 1 27 . 2 2 5 5 U H2' H 1 4.506 0.001 . 1 . . . . 36 U H2' . 15915 1 28 . 2 2 5 5 U H3 H 1 13.035 0.009 . 1 . . . . 36 U H3 . 15915 1 29 . 2 2 5 5 U H5 H 1 5.640 0.002 . 1 . . . . 36 U H5 . 15915 1 30 . 2 2 5 5 U H6 H 1 8.003 0.003 . 1 . . . . 36 U H6 . 15915 1 31 . 2 2 6 6 A H1' H 1 5.867 0.002 . 1 . . . . 37 A H1' . 15915 1 32 . 2 2 6 6 A H2 H 1 7.986 0.002 . 1 . . . . 37 A H2 . 15915 1 33 . 2 2 6 6 A H2' H 1 4.458 0.003 . 1 . . . . 37 A H2' . 15915 1 34 . 2 2 6 6 A H3' H 1 4.780 0.005 . 1 . . . . 37 A H3' . 15915 1 35 . 2 2 6 6 A H8 H 1 8.113 0.002 . 1 . . . . 37 A H8 . 15915 1 36 . 2 2 7 7 A H1' H 1 5.983 0.004 . 1 . . . . 38 A H1' . 15915 1 37 . 2 2 7 7 A H2 H 1 8.127 0.001 . 1 . . . . 38 A H2 . 15915 1 38 . 2 2 7 7 A H2' H 1 4.520 0.005 . 1 . . . . 38 A H2' . 15915 1 39 . 2 2 7 7 A H3' H 1 4.790 0.008 . 1 . . . . 38 A H3' . 15915 1 40 . 2 2 7 7 A H8 H 1 7.968 0.001 . 1 . . . . 38 A H8 . 15915 1 41 . 2 2 8 8 PSU H1 H 1 10.812 0.003 . 1 . . . . 39 PSU H1 . 15915 1 42 . 2 2 8 8 PSU H1' H 1 5.658 0.002 . 1 . . . . 39 PSU H1' . 15915 1 43 . 2 2 8 8 PSU H2' H 1 4.208 0.006 . 1 . . . . 39 PSU H2' . 15915 1 44 . 2 2 8 8 PSU H3 H 1 10.327 0.005 . 1 . . . . 39 PSU H3 . 15915 1 45 . 2 2 8 8 PSU H3' H 1 4.163 0.002 . 1 . . . . 39 PSU H3' . 15915 1 46 . 2 2 8 8 PSU H5' H 1 3.958 0.004 . 2 . . . . 39 PSU H5' . 15915 1 47 . 2 2 8 8 PSU H6 H 1 6.829 0.003 . 1 . . . . 39 PSU H6 . 15915 1 48 . 2 2 9 9 C H1' H 1 5.797 0.002 . 1 . . . . 40 C H1' . 15915 1 49 . 2 2 9 9 C H2' H 1 4.446 0.001 . 1 . . . . 40 C H2' . 15915 1 50 . 2 2 9 9 C H3' H 1 4.413 0.002 . 1 . . . . 40 C H3' . 15915 1 51 . 2 2 9 9 C H42 H 1 8.373 0.006 . 2 . . . . 40 C H42 . 15915 1 52 . 2 2 9 9 C H41 H 1 7.212 0.006 . 2 . . . . 40 C H41 . 15915 1 53 . 2 2 9 9 C H5 H 1 5.667 0.006 . 1 . . . . 40 C H5 . 15915 1 54 . 2 2 9 9 C H6 H 1 7.917 0.002 . 1 . . . . 40 C H6 . 15915 1 55 . 2 2 10 10 U H1' H 1 5.721 0.017 . 1 . . . . 41 U H1' . 15915 1 56 . 2 2 10 10 U H2' H 1 4.386 0.001 . 1 . . . . 41 U H2' . 15915 1 57 . 2 2 10 10 U H3 H 1 11.804 0.002 . 1 . . . . 41 U H3 . 15915 1 58 . 2 2 10 10 U H3' H 1 4.226 0.008 . 1 . . . . 41 U H3' . 15915 1 59 . 2 2 10 10 U H5 H 1 5.825 0.002 . 1 . . . . 41 U H5 . 15915 1 60 . 2 2 10 10 U H6 H 1 7.808 0.008 . 1 . . . . 41 U H6 . 15915 1 61 . 2 2 11 11 G H1 H 1 13.047 0.003 . 1 . . . . 42 G H1 . 15915 1 62 . 2 2 11 11 G H1' H 1 5.765 0.001 . 1 . . . . 42 G H1' . 15915 1 63 . 2 2 11 11 G H2' H 1 4.515 0.002 . 1 . . . . 42 G H2' . 15915 1 64 . 2 2 11 11 G H3' H 1 4.665 0.001 . 1 . . . . 42 G H3' . 15915 1 65 . 2 2 11 11 G H8 H 1 8.067 0.009 . 1 . . . . 42 G H8 . 15915 1 66 . 2 2 12 12 C H1' H 1 5.763 0.009 . 1 . . . . 43 C H1' . 15915 1 67 . 2 2 12 12 C H2' H 1 4.039 0.001 . 1 . . . . 43 C H2' . 15915 1 68 . 2 2 12 12 C H3' H 1 4.226 0.001 . 1 . . . . 43 C H3' . 15915 1 69 . 2 2 12 12 C H5 H 1 5.361 0.004 . 1 . . . . 43 C H5 . 15915 1 70 . 2 2 12 12 C H6 H 1 7.554 0.004 . 1 . . . . 43 C H6 . 15915 1 71 . 1 1 1 1 G H1' H 1 5.979 0.002 . 1 . . . . 158 G H1' . 15915 1 72 . 1 1 1 1 G H2' H 1 4.679 0.004 . 1 . . . . 158 G H2' . 15915 1 73 . 1 1 1 1 G H3' H 1 4.670 0.003 . 1 . . . . 158 G H3' . 15915 1 74 . 1 1 1 1 G H8 H 1 8.079 0.006 . 1 . . . . 158 G H8 . 15915 1 75 . 1 1 2 2 C H1' H 1 5.820 0.002 . 1 . . . . 159 C H1' . 15915 1 76 . 1 1 2 2 C H2' H 1 4.587 0.004 . 1 . . . . 159 C H2' . 15915 1 77 . 1 1 2 2 C H42 H 1 8.654 0.002 . 2 . . . . 159 C H42 . 15915 1 78 . 1 1 2 2 C H41 H 1 6.822 0.003 . 2 . . . . 159 C H41 . 15915 1 79 . 1 1 2 2 C H5 H 1 5.316 0.007 . 1 . . . . 159 C H5 . 15915 1 80 . 1 1 2 2 C H6 H 1 7.870 0.007 . 1 . . . . 159 C H6 . 15915 1 81 . 1 1 3 3 G H1 H 1 10.491 0.007 . 1 . . . . 160 G H1 . 15915 1 82 . 1 1 3 3 G H1' H 1 5.812 0.001 . 1 . . . . 160 G H1' . 15915 1 83 . 1 1 3 3 G H2' H 1 4.395 0.003 . 1 . . . . 160 G H2' . 15915 1 84 . 1 1 3 3 G H3' H 1 4.781 0.001 . 1 . . . . 160 G H3' . 15915 1 85 . 1 1 3 3 G H8 H 1 7.596 0.007 . 1 . . . . 160 G H8 . 15915 1 86 . 1 1 4 4 G H1 H 1 13.515 0.007 . 1 . . . . 161 G H1 . 15915 1 87 . 1 1 4 4 G H1' H 1 5.812 0.003 . 1 . . . . 161 G H1' . 15915 1 88 . 1 1 4 4 G H2' H 1 4.404 0.001 . 1 . . . . 161 G H2' . 15915 1 89 . 1 1 4 4 G H3' H 1 4.313 0.002 . 1 . . . . 161 G H3' . 15915 1 90 . 1 1 4 4 G H8 H 1 7.140 0.005 . 1 . . . . 161 G H8 . 15915 1 91 . 1 1 5 5 U H1' H 1 5.506 0.002 . 1 . . . . 162 U H1' . 15915 1 92 . 1 1 5 5 U H2' H 1 4.320 0.001 . 1 . . . . 162 U H2' . 15915 1 93 . 1 1 5 5 U H3' H 1 4.501 0.001 . 1 . . . . 162 U H3' . 15915 1 94 . 1 1 5 5 U H5 H 1 5.282 0.002 . 1 . . . . 162 U H5 . 15915 1 95 . 1 1 5 5 U H6 H 1 7.242 0.005 . 1 . . . . 162 U H6 . 15915 1 96 . 1 1 6 6 G H1 H 1 11.501 0.003 . 1 . . . . 163 G H1 . 15915 1 97 . 1 1 6 6 G H1' H 1 5.708 0.002 . 1 . . . . 163 G H1' . 15915 1 98 . 1 1 6 6 G H2' H 1 4.566 0.009 . 1 . . . . 163 G H2' . 15915 1 99 . 1 1 6 6 G H8 H 1 7.655 0.002 . 1 . . . . 163 G H8 . 15915 1 100 . 1 1 7 7 U H1' H 1 5.483 0.006 . 1 . . . . 164 U H1' . 15915 1 101 . 1 1 7 7 U H2' H 1 4.208 0.001 . 1 . . . . 164 U H2' . 15915 1 102 . 1 1 7 7 U H3 H 1 13.035 0.006 . 1 . . . . 164 U H3 . 15915 1 103 . 1 1 7 7 U H6 H 1 7.617 0.002 . 1 . . . . 164 U H6 . 15915 1 104 . 1 1 7 7 U H5 H 1 5.406 0.001 . 1 . . . . 164 U H5 . 15915 1 105 . 1 1 8 8 A H1' H 1 5.975 0.002 . 1 . . . . 165 A H1' . 15915 1 106 . 1 1 8 8 A H2 H 1 6.500 0.004 . 1 . . . . 165 A H2 . 15915 1 107 . 1 1 8 8 A H2' H 1 4.655 0.001 . 1 . . . . 165 A H2' . 15915 1 108 . 1 1 8 8 A H8 H 1 8.179 0.001 . 1 . . . . 165 A H8 . 15915 1 109 . 1 1 9 9 A H1' H 1 5.748 0.002 . 1 . . . . 166 A H1' . 15915 1 110 . 1 1 9 9 A H2 H 1 7.020 0.004 . 1 . . . . 166 A H2 . 15915 1 111 . 1 1 9 9 A H2' H 1 4.459 0.002 . 1 . . . . 166 A H2' . 15915 1 112 . 1 1 9 9 A H3' H 1 4.791 0.002 . 1 . . . . 166 A H3' . 15915 1 113 . 1 1 9 9 A H8 H 1 8.092 0.002 . 1 . . . . 166 A H8 . 15915 1 114 . 1 1 10 10 A H1' H 1 5.803 0.001 . 1 . . . . 167 A H1' . 15915 1 115 . 1 1 10 10 A H2 H 1 7.916 0.003 . 1 . . . . 167 A H2 . 15915 1 116 . 1 1 10 10 A H2' H 1 4.575 0.002 . 1 . . . . 167 A H2' . 15915 1 117 . 1 1 10 10 A H3' H 1 4.770 0.002 . 1 . . . . 167 A H3' . 15915 1 118 . 1 1 10 10 A H8 H 1 7.825 0.003 . 1 . . . . 167 A H8 . 15915 1 119 . 1 1 11 11 A H1' H 1 5.812 0.001 . 1 . . . . 168 A H1' . 15915 1 120 . 1 1 11 11 A H2 H 1 7.674 0.002 . 1 . . . . 168 A H2 . 15915 1 121 . 1 1 11 11 A H2' H 1 4.197 0.002 . 1 . . . . 168 A H2' . 15915 1 122 . 1 1 11 11 A H3' H 1 4.596 0.002 . 1 . . . . 168 A H3' . 15915 1 123 . 1 1 12 12 G H1 H 1 13.625 0.003 . 1 . . . . 169 G H1 . 15915 1 124 . 1 1 12 12 G H1' H 1 5.708 0.005 . 1 . . . . 169 G H1' . 15915 1 125 . 1 1 12 12 G H2' H 1 3.942 0.001 . 1 . . . . 169 G H2' . 15915 1 126 . 1 1 12 12 G H8 H 1 7.255 0.003 . 1 . . . . 169 G H8 . 15915 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 15915 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_276 _Assigned_chem_shift_list.Chem_shift_reference_ID 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_3 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 15915 2 2 '2D 1H-1H NOESY' . . . 15915 2 3 '2D 1H-13C HSQC' . . . 15915 2 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 5.969 0.002 . 1 . . . . 1 G H1' . 15915 2 2 . 1 1 1 1 G H2' H 1 4.669 0.004 . 1 . . . . 1 G H2' . 15915 2 3 . 1 1 1 1 G H3' H 1 4.660 0.003 . 1 . . . . 1 G H3' . 15915 2 4 . 1 1 1 1 G H8 H 1 8.069 0.006 . 1 . . . . 1 G H8 . 15915 2 5 . 1 1 2 2 C H1' H 1 5.810 0.002 . 1 . . . . 2 C H1' . 15915 2 6 . 1 1 2 2 C H2' H 1 4.577 0.004 . 1 . . . . 2 C H2' . 15915 2 7 . 1 1 2 2 C H5 H 1 5.306 0.007 . 1 . . . . 2 C H5 . 15915 2 8 . 1 1 2 2 C H6 H 1 7.860 0.007 . 1 . . . . 2 C H6 . 15915 2 9 . 1 1 2 2 C H41 H 1 6.812 0.003 . 2 . . . . 2 C H41 . 15915 2 10 . 1 1 2 2 C H42 H 1 8.644 0.002 . 2 . . . . 2 C H42 . 15915 2 11 . 1 1 3 3 G H1 H 1 10.481 0.007 . 1 . . . . 3 G H1 . 15915 2 12 . 1 1 3 3 G H1' H 1 5.802 0.001 . 1 . . . . 3 G H1' . 15915 2 13 . 1 1 3 3 G H2' H 1 4.385 0.003 . 1 . . . . 3 G H2' . 15915 2 14 . 1 1 3 3 G H3' H 1 4.771 0.001 . 1 . . . . 3 G H3' . 15915 2 15 . 1 1 3 3 G H8 H 1 7.586 0.007 . 1 . . . . 3 G H8 . 15915 2 16 . 1 1 4 4 G H1 H 1 13.505 0.007 . 1 . . . . 4 G H1 . 15915 2 17 . 1 1 4 4 G H1' H 1 5.802 0.003 . 1 . . . . 4 G H1' . 15915 2 18 . 1 1 4 4 G H2' H 1 4.394 0.001 . 1 . . . . 4 G H2' . 15915 2 19 . 1 1 4 4 G H3' H 1 4.303 0.002 . 1 . . . . 4 G H3' . 15915 2 20 . 1 1 4 4 G H8 H 1 7.130 0.005 . 1 . . . . 4 G H8 . 15915 2 21 . 1 1 5 5 U H1' H 1 5.496 0.002 . 1 . . . . 5 U H1' . 15915 2 22 . 1 1 5 5 U H2' H 1 4.310 0.001 . 1 . . . . 5 U H2' . 15915 2 23 . 1 1 5 5 U H3' H 1 4.491 0.001 . 1 . . . . 5 U H3' . 15915 2 24 . 1 1 5 5 U H5 H 1 5.272 0.002 . 1 . . . . 5 U H5 . 15915 2 25 . 1 1 5 5 U H6 H 1 7.232 0.005 . 1 . . . . 5 U H6 . 15915 2 26 . 1 1 6 6 G H1 H 1 11.491 0.003 . 1 . . . . 6 G H1 . 15915 2 27 . 1 1 6 6 G H1' H 1 5.698 0.002 . 1 . . . . 6 G H1' . 15915 2 28 . 1 1 6 6 G H2' H 1 4.556 0.009 . 1 . . . . 6 G H2' . 15915 2 29 . 1 1 6 6 G H8 H 1 7.645 0.002 . 1 . . . . 6 G H8 . 15915 2 30 . 1 1 7 7 U H1' H 1 5.473 0.006 . 1 . . . . 7 U H1' . 15915 2 31 . 1 1 7 7 U H2' H 1 4.198 0.001 . 1 . . . . 7 U H2' . 15915 2 32 . 1 1 7 7 U H3 H 1 13.025 0.006 . 1 . . . . 7 U H3 . 15915 2 33 . 1 1 7 7 U H5 H 1 5.396 0.001 . 1 . . . . 7 U H5 . 15915 2 34 . 1 1 7 7 U H6 H 1 7.607 0.002 . 1 . . . . 7 U H6 . 15915 2 35 . 1 1 8 8 A H1' H 1 5.965 0.002 . 1 . . . . 8 A H1' . 15915 2 36 . 1 1 8 8 A H2 H 1 6.490 0.004 . 1 . . . . 8 A H2 . 15915 2 37 . 1 1 8 8 A H2' H 1 4.645 0.001 . 1 . . . . 8 A H2' . 15915 2 38 . 1 1 8 8 A H8 H 1 8.169 0.001 . 1 . . . . 8 A H8 . 15915 2 39 . 1 1 9 9 A H1' H 1 5.738 0.002 . 1 . . . . 9 A H1' . 15915 2 40 . 1 1 9 9 A H2 H 1 7.010 0.004 . 1 . . . . 9 A H2 . 15915 2 41 . 1 1 9 9 A H2' H 1 4.449 0.002 . 1 . . . . 9 A H2' . 15915 2 42 . 1 1 9 9 A H3' H 1 4.781 0.002 . 1 . . . . 9 A H3' . 15915 2 43 . 1 1 9 9 A H8 H 1 8.082 0.002 . 1 . . . . 9 A H8 . 15915 2 44 . 1 1 10 10 A H1' H 1 5.793 0.001 . 1 . . . . 10 A H1' . 15915 2 45 . 1 1 10 10 A H2 H 1 7.906 0.003 . 1 . . . . 10 A H2 . 15915 2 46 . 1 1 10 10 A H2' H 1 4.565 0.002 . 1 . . . . 10 A H2' . 15915 2 47 . 1 1 10 10 A H3' H 1 4.760 0.002 . 1 . . . . 10 A H3' . 15915 2 48 . 1 1 10 10 A H8 H 1 7.815 0.003 . 1 . . . . 10 A H8 . 15915 2 49 . 1 1 11 11 A H1' H 1 5.802 0.001 . 1 . . . . 11 A H1' . 15915 2 50 . 1 1 11 11 A H2 H 1 7.664 0.002 . 1 . . . . 11 A H2 . 15915 2 51 . 1 1 11 11 A H2' H 1 4.187 0.002 . 1 . . . . 11 A H2' . 15915 2 52 . 1 1 11 11 A H3' H 1 4.586 0.002 . 1 . . . . 11 A H3' . 15915 2 53 . 1 1 12 12 G H1 H 1 13.615 0.003 . 1 . . . . 12 G H1 . 15915 2 54 . 1 1 12 12 G H1' H 1 5.698 0.005 . 1 . . . . 12 G H1' . 15915 2 55 . 1 1 12 12 G H2' H 1 3.932 0.001 . 1 . . . . 12 G H2' . 15915 2 56 . 1 1 12 12 G H8 H 1 7.245 0.003 . 1 . . . . 12 G H8 . 15915 2 stop_ save_ save_assigned_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 15915 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_276 _Assigned_chem_shift_list.Chem_shift_reference_ID 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_3 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 15915 3 2 '2D 1H-1H NOESY' . . . 15915 3 3 '2D 1H-13C HSQC' . . . 15915 3 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 . 2 2 1 1 C H1' H 1 5.555 0.001 . 1 . . . . 1 C H1' . 15915 3 2 . 2 2 1 1 C H2' H 1 4.499 0.002 . 1 . . . . 1 C H2' . 15915 3 3 . 2 2 1 1 C H3' H 1 4.556 0.002 . 1 . . . . 1 C H3' . 15915 3 4 . 2 2 1 1 C H5 H 1 5.974 0.001 . 1 . . . . 1 C H5 . 15915 3 5 . 2 2 1 1 C H6 H 1 8.184 0.008 . 1 . . . . 1 C H6 . 15915 3 6 . 2 2 1 1 C H41 H 1 7.307 0.003 . 2 . . . . 1 C H41 . 15915 3 7 . 2 2 1 1 C H42 H 1 8.193 0.001 . 2 . . . . 1 C H42 . 15915 3 8 . 2 2 2 2 U H1' H 1 5.655 0.004 . 1 . . . . 2 U H1' . 15915 3 9 . 2 2 2 2 U H2' H 1 4.502 0.009 . 1 . . . . 2 U H2' . 15915 3 10 . 2 2 2 2 U H3 H 1 14.516 0.008 . 1 . . . . 2 U H3 . 15915 3 11 . 2 2 2 2 U H3' H 1 4.752 0.003 . 1 . . . . 2 U H3' . 15915 3 12 . 2 2 2 2 U H5 H 1 5.522 0.001 . 1 . . . . 2 U H5 . 15915 3 13 . 2 2 2 2 U H6 H 1 8.193 0.003 . 1 . . . . 2 U H6 . 15915 3 14 . 2 2 3 3 2SU H1' H 1 6.147 0.006 . 1 . . . . 3 2SU H1' . 15915 3 15 . 2 2 3 3 2SU H2' H 1 4.480 0.008 . 1 . . . . 3 2SU H2' . 15915 3 16 . 2 2 3 3 2SU H3 H 1 14.248 0.008 . 1 . . . . 3 2SU H3 . 15915 3 17 . 2 2 3 3 2SU H3' H 1 4.848 0.003 . 1 . . . . 3 2SU H3' . 15915 3 18 . 2 2 3 3 2SU H5 H 1 5.974 0.002 . 1 . . . . 3 2SU H5 . 15915 3 19 . 2 2 3 3 2SU H6 H 1 8.239 0.002 . 1 . . . . 3 2SU H6 . 15915 3 20 . 2 2 4 4 U H1' H 1 5.639 0.008 . 1 . . . . 4 U H1' . 15915 3 21 . 2 2 4 4 U H2' H 1 4.359 0.005 . 1 . . . . 4 U H2' . 15915 3 22 . 2 2 4 4 U H3 H 1 13.551 0.005 . 1 . . . . 4 U H3 . 15915 3 23 . 2 2 4 4 U H3' H 1 4.757 0.009 . 1 . . . . 4 U H3' . 15915 3 24 . 2 2 4 4 U H5 H 1 5.627 0.003 . 1 . . . . 4 U H5 . 15915 3 25 . 2 2 4 4 U H6 H 1 8.085 0.008 . 1 . . . . 4 U H6 . 15915 3 26 . 2 2 5 5 U H1' H 1 5.530 0.003 . 1 . . . . 5 U H1' . 15915 3 27 . 2 2 5 5 U H2' H 1 4.496 0.001 . 1 . . . . 5 U H2' . 15915 3 28 . 2 2 5 5 U H3 H 1 13.025 0.009 . 1 . . . . 5 U H3 . 15915 3 29 . 2 2 5 5 U H5 H 1 5.630 0.002 . 1 . . . . 5 U H5 . 15915 3 30 . 2 2 5 5 U H6 H 1 7.993 0.003 . 1 . . . . 5 U H6 . 15915 3 31 . 2 2 6 6 A H1' H 1 5.857 0.002 . 1 . . . . 6 A H1' . 15915 3 32 . 2 2 6 6 A H2 H 1 7.976 0.002 . 1 . . . . 6 A H2 . 15915 3 33 . 2 2 6 6 A H2' H 1 4.448 0.003 . 1 . . . . 6 A H2' . 15915 3 34 . 2 2 6 6 A H3' H 1 4.770 0.005 . 1 . . . . 6 A H3' . 15915 3 35 . 2 2 6 6 A H8 H 1 8.103 0.002 . 1 . . . . 6 A H8 . 15915 3 36 . 2 2 7 7 A H1' H 1 5.973 0.004 . 1 . . . . 7 A H1' . 15915 3 37 . 2 2 7 7 A H2 H 1 8.117 0.001 . 1 . . . . 7 A H2 . 15915 3 38 . 2 2 7 7 A H2' H 1 4.510 0.005 . 1 . . . . 7 A H2' . 15915 3 39 . 2 2 7 7 A H3' H 1 4.780 0.008 . 1 . . . . 7 A H3' . 15915 3 40 . 2 2 7 7 A H8 H 1 7.958 0.001 . 1 . . . . 7 A H8 . 15915 3 41 . 2 2 8 8 PSU H1 H 1 10.802 0.003 . 1 . . . . 8 PSU H1 . 15915 3 42 . 2 2 8 8 PSU H1' H 1 5.648 0.002 . 1 . . . . 8 PSU H1' . 15915 3 43 . 2 2 8 8 PSU H2' H 1 4.198 0.006 . 1 . . . . 8 PSU H2' . 15915 3 44 . 2 2 8 8 PSU H3 H 1 10.317 0.005 . 1 . . . . 8 PSU H3 . 15915 3 45 . 2 2 8 8 PSU H3' H 1 4.153 0.002 . 1 . . . . 8 PSU H3' . 15915 3 46 . 2 2 8 8 PSU H5' H 1 3.948 0.004 . 2 . . . . 8 PSU H5' . 15915 3 47 . 2 2 8 8 PSU H6 H 1 6.819 0.003 . 1 . . . . 8 PSU H6 . 15915 3 48 . 2 2 9 9 C H1' H 1 5.787 0.002 . 1 . . . . 9 C H1' . 15915 3 49 . 2 2 9 9 C H2' H 1 4.436 0.001 . 1 . . . . 9 C H2' . 15915 3 50 . 2 2 9 9 C H3' H 1 4.403 0.002 . 1 . . . . 9 C H3' . 15915 3 51 . 2 2 9 9 C H5 H 1 5.657 0.006 . 1 . . . . 9 C H5 . 15915 3 52 . 2 2 9 9 C H6 H 1 7.907 0.002 . 1 . . . . 9 C H6 . 15915 3 53 . 2 2 9 9 C H41 H 1 7.202 0.006 . 2 . . . . 9 C H41 . 15915 3 54 . 2 2 9 9 C H42 H 1 8.363 0.006 . 2 . . . . 9 C H42 . 15915 3 55 . 2 2 10 10 U H1' H 1 5.711 0.017 . 1 . . . . 10 U H1' . 15915 3 56 . 2 2 10 10 U H2' H 1 4.376 0.001 . 1 . . . . 10 U H2' . 15915 3 57 . 2 2 10 10 U H3 H 1 11.794 0.002 . 1 . . . . 10 U H3 . 15915 3 58 . 2 2 10 10 U H3' H 1 4.216 0.008 . 1 . . . . 10 U H3' . 15915 3 59 . 2 2 10 10 U H5 H 1 5.815 0.002 . 1 . . . . 10 U H5 . 15915 3 60 . 2 2 10 10 U H6 H 1 7.798 0.008 . 1 . . . . 10 U H6 . 15915 3 61 . 2 2 11 11 G H1 H 1 13.037 0.003 . 1 . . . . 11 G H1 . 15915 3 62 . 2 2 11 11 G H1' H 1 5.755 0.001 . 1 . . . . 11 G H1' . 15915 3 63 . 2 2 11 11 G H2' H 1 4.505 0.002 . 1 . . . . 11 G H2' . 15915 3 64 . 2 2 11 11 G H3' H 1 4.655 0.001 . 1 . . . . 11 G H3' . 15915 3 65 . 2 2 11 11 G H8 H 1 8.057 0.009 . 1 . . . . 11 G H8 . 15915 3 66 . 2 2 12 12 C H1' H 1 5.753 0.009 . 1 . . . . 12 C H1' . 15915 3 67 . 2 2 12 12 C H2' H 1 4.029 0.001 . 1 . . . . 12 C H2' . 15915 3 68 . 2 2 12 12 C H3' H 1 4.216 0.001 . 1 . . . . 12 C H3' . 15915 3 69 . 2 2 12 12 C H5 H 1 5.351 0.004 . 1 . . . . 12 C H5 . 15915 3 70 . 2 2 12 12 C H6 H 1 7.544 0.004 . 1 . . . . 12 C H6 . 15915 3 stop_ save_