data_18633 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18633 _Entry.Title ; solution structure of small molecule-influenza RNA complex, Seattle Structural Genomics Center for Infectious Disease (SSGCID) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-01 _Entry.Accession_date 2012-08-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 M. Lee . K. . 18633 2 G. Varani . . . 18633 3 B. Choi . S. . 18633 4 M. Pellecchia . . . 18633 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' . 18633 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'double helix' . 18633 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18633 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 186 18633 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-02-19 2012-08-01 update BMRB 'update entry citation' 18633 1 . . 2013-02-14 2012-08-01 original author 'original release' 18633 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LWK 'BMRB Entry Tracking System' 18633 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 18633 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24247110 _Citation.Full_citation . _Citation.Title 'A novel small-molecule binds to the influenza A virus RNA promoter and inhibits viral replication.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Commun. (Camb.)' _Citation.Journal_name_full 'Chemical communications (Cambridge, England)' _Citation.Journal_volume 50 _Citation.Journal_issue 3 _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 368 _Citation.Page_last 370 _Citation.Year 2014 _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 Mi-Kyung Lee . . . 18633 1 2 Angel Bottini . . . 18633 1 3 Meehyein Kim . . . 18633 1 4 Michael Bardaro . F. Jr. 18633 1 5 Ziming Zhang . . . 18633 1 6 Maurizio Pellecchia . . . 18633 1 7 Byong-Seok Choi . . . 18633 1 8 Gabriele Varani . . . 18633 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18633 _Assembly.ID 1 _Assembly.Name 'small molecule-influenza RNA complex' _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 'influenza A virus RNA promoter' 1 $influenza_A_virus_RNA_promoter A . yes native no no . . . 18633 1 2 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine 2 $entity_0EC B . no native no no . . . 18633 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_influenza_A_virus_RNA_promoter _Entity.Sf_category entity _Entity.Sf_framecode influenza_A_virus_RNA_promoter _Entity.Entry_ID 18633 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name influenza_A_virus_RNA_promoter _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 ; GAGUAGAAACAAGGCUUCGG CCUGCUUUUGCU ; _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 32 _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 10258.172 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 18633 1 2 . A . 18633 1 3 . G . 18633 1 4 . U . 18633 1 5 . A . 18633 1 6 . G . 18633 1 7 . A . 18633 1 8 . A . 18633 1 9 . A . 18633 1 10 . C . 18633 1 11 . A . 18633 1 12 . A . 18633 1 13 . G . 18633 1 14 . G . 18633 1 15 . C . 18633 1 16 . U . 18633 1 17 . U . 18633 1 18 . C . 18633 1 19 . G . 18633 1 20 . G . 18633 1 21 . C . 18633 1 22 . C . 18633 1 23 . U . 18633 1 24 . G . 18633 1 25 . C . 18633 1 26 . U . 18633 1 27 . U . 18633 1 28 . U . 18633 1 29 . U . 18633 1 30 . G . 18633 1 31 . C . 18633 1 32 . U . 18633 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 18633 1 . A 2 2 18633 1 . G 3 3 18633 1 . U 4 4 18633 1 . A 5 5 18633 1 . G 6 6 18633 1 . A 7 7 18633 1 . A 8 8 18633 1 . A 9 9 18633 1 . C 10 10 18633 1 . A 11 11 18633 1 . A 12 12 18633 1 . G 13 13 18633 1 . G 14 14 18633 1 . C 15 15 18633 1 . U 16 16 18633 1 . U 17 17 18633 1 . C 18 18 18633 1 . G 19 19 18633 1 . G 20 20 18633 1 . C 21 21 18633 1 . C 22 22 18633 1 . U 23 23 18633 1 . G 24 24 18633 1 . C 25 25 18633 1 . U 26 26 18633 1 . U 27 27 18633 1 . U 28 28 18633 1 . U 29 29 18633 1 . G 30 30 18633 1 . C 31 31 18633 1 . U 32 32 18633 1 stop_ save_ save_entity_0EC _Entity.Sf_category entity _Entity.Sf_framecode entity_0EC _Entity.Entry_ID 18633 _Entity.ID 2 _Entity.BMRB_code 0EC _Entity.Name 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 0EC _Entity.Nonpolymer_comp_label $chem_comp_0EC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 289.333 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine BMRB 18633 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine BMRB 18633 2 0EC 'Three letter code' 18633 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 0EC $chem_comp_0EC 18633 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 0EC C1 18633 2 2 1 0EC C10 18633 2 3 1 0EC C12 18633 2 4 1 0EC C13 18633 2 5 1 0EC C15 18633 2 6 1 0EC C16 18633 2 7 1 0EC C3 18633 2 8 1 0EC C4 18633 2 9 1 0EC C5 18633 2 10 1 0EC C7 18633 2 11 1 0EC C8 18633 2 12 1 0EC C8A 18633 2 13 1 0EC C9 18633 2 14 1 0EC C9A 18633 2 15 1 0EC H10 18633 2 16 1 0EC H12 18633 2 17 1 0EC H12A 18633 2 18 1 0EC H13 18633 2 19 1 0EC H13A 18633 2 20 1 0EC H15 18633 2 21 1 0EC H15A 18633 2 22 1 0EC H16 18633 2 23 1 0EC H16A 18633 2 24 1 0EC H7 18633 2 25 1 0EC H8A 18633 2 26 1 0EC H8AA 18633 2 27 1 0EC H8AB 18633 2 28 1 0EC H9A 18633 2 29 1 0EC H9AA 18633 2 30 1 0EC H9AB 18633 2 31 1 0EC HN14 18633 2 32 1 0EC HN5 18633 2 33 1 0EC HN5A 18633 2 34 1 0EC N11 18633 2 35 1 0EC N14 18633 2 36 1 0EC N2 18633 2 37 1 0EC N5 18633 2 38 1 0EC N6 18633 2 39 1 0EC O8 18633 2 40 1 0EC O9 18633 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 18633 _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 $influenza_A_virus_RNA_promoter . 11320 virus . 'Influenzavirus A influenza A virus' 'influenza A virus' . . . Viruses . 'Influenzavirus A' 'influenza A virus' . . . . . . . . . . . . . . . . . . . . 18633 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 18633 _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 $influenza_A_virus_RNA_promoter . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18633 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_0EC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_0EC _Chem_comp.Entry_ID 18633 _Chem_comp.ID 0EC _Chem_comp.Provenance PDB _Chem_comp.Name 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 0EC _Chem_comp.PDB_code 0EC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-08-03 _Chem_comp.Modified_date 2012-08-03 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 0EC _Chem_comp.Number_atoms_all 40 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18) _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C14 H19 N5 O2' _Chem_comp.Formula_weight 289.333 _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 2LWK _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 APKHJGDGWQDBGM-UHFFFAOYSA-N InChIKey InChI 1.03 18633 0EC COc1cc2c(cc1OC)nc(nc2N)N3CCNCC3 SMILES 'OpenEye OEToolkits' 1.7.6 18633 0EC COc1cc2c(cc1OC)nc(nc2N)N3CCNCC3 SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18633 0EC COc1cc2nc(nc(N)c2cc1OC)N3CCNCC3 SMILES CACTVS 3.370 18633 0EC COc1cc2nc(nc(N)c2cc1OC)N3CCNCC3 SMILES_CANONICAL CACTVS 3.370 18633 0EC InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18) InChI InChI 1.03 18633 0EC n1c(N)c3c(nc1N2CCNCC2)cc(OC)c(OC)c3 SMILES ACDLabs 12.01 18633 0EC 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 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine 'SYSTEMATIC NAME' ACDLabs 12.01 18633 0EC 6,7-dimethoxy-2-piperazin-1-yl-quinazolin-4-amine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18633 0EC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . -6.354 . 0.289 . 4.038 . -1.596 -0.117 0.257 1 . 18633 0EC N2 N2 N2 N2 . N . . N 0 . . . 1 yes no . . . . -7.444 . -0.077 . 4.703 . -0.670 0.822 0.267 2 . 18633 0EC C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -8.118 . -1.149 . 4.327 . 0.628 0.498 0.157 3 . 18633 0EC C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -7.738 . -1.830 . 3.227 . 0.982 -0.868 0.031 4 . 18633 0EC C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -6.636 . -1.460 . 2.561 . -0.056 -1.831 0.027 5 . 18633 0EC N5 N5 N5 N5 . N . . N 0 . . . 1 no no . . . . -6.256 . -2.124 . 1.470 . 0.229 -3.176 -0.092 6 . 18633 0EC N6 N6 N6 N6 . N . . N 0 . . . 1 yes no . . . . -5.949 . -0.398 . 2.969 . -1.307 -1.410 0.147 7 . 18633 0EC C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . -9.206 . -1.526 . 5.019 . 1.635 1.472 0.164 8 . 18633 0EC C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -9.998 . -2.525 . 4.522 . 2.952 1.087 0.049 9 . 18633 0EC O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . -11.400 . -2.377 . 4.647 . 3.931 2.030 0.056 10 . 18633 0EC C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . -9.504 . -3.307 . 3.548 . 3.294 -0.266 -0.074 11 . 18633 0EC O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . -10.060 . -4.596 . 3.330 . 4.603 -0.622 -0.186 12 . 18633 0EC C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . -8.435 . -2.905 . 2.833 . 2.329 -1.232 -0.086 13 . 18633 0EC N11 N11 N11 N11 . N . . N 0 . . . 1 no no . . . . -5.678 . 1.354 . 4.433 . -2.923 0.259 0.372 14 . 18633 0EC C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . -6.368 . 2.282 . 5.103 . -3.807 -0.915 0.343 15 . 18633 0EC C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . -7.165 . 3.141 . 4.133 . -5.255 -0.465 0.552 16 . 18633 0EC N14 N14 N14 N14 . N . . N 0 . . . 1 no no . . . . -6.304 . 3.780 . 3.265 . -5.623 0.495 -0.497 17 . 18633 0EC C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . -5.637 . 2.802 . 2.560 . -4.740 1.668 -0.468 18 . 18633 0EC C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . -4.836 . 1.945 . 3.526 . -3.292 1.219 -0.677 19 . 18633 0EC C8A C8A C8A C8A . C . . N 0 . . . 1 no no . . . . -11.791 . -1.265 . 3.883 . 3.518 3.392 0.185 20 . 18633 0EC C9A C9A C9A C9A . C . . N 0 . . . 1 no no . . . . -11.363 . -4.446 . 2.830 . 4.888 -2.017 -0.309 21 . 18633 0EC H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -9.452 . -1.047 . 5.955 . 1.379 2.517 0.259 22 . 18633 0EC H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -8.141 . -3.447 . 1.946 . 2.603 -2.272 -0.181 23 . 18633 0EC HN14 HN14 HN14 HN14 . H . . N 0 . . . 0 no no . . . . -6.820 . 4.363 . 2.638 . -5.614 0.058 -1.407 24 . 18633 0EC H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . -7.058 . 1.788 . 5.803 . -3.717 -1.414 -0.623 25 . 18633 0EC H12A H12A H12A H12A . H . . N 0 . . . 0 no no . . . . -5.670 . 2.920 . 5.665 . -3.521 -1.606 1.136 26 . 18633 0EC H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . -7.855 . 2.503 . 3.561 . -5.915 -1.331 0.502 27 . 18633 0EC H13A H13A H13A H13A . H . . N 0 . . . 0 no no . . . . -7.740 . 3.891 . 4.696 . -5.350 0.009 1.529 28 . 18633 0EC HN5 HN5 HN5 HN5 . H . . N 0 . . . 1 no no . . . . -6.048 . -3.072 . 1.712 . 1.150 -3.471 -0.175 29 . 18633 0EC H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -4.957 . 3.271 . 1.834 . -5.024 2.359 -1.262 30 . 18633 0EC HN5A HN5A HN5A HN5A . H . . N 0 . . . 0 no no . . . . -5.441 . -1.692 . 1.083 . -0.491 -3.826 -0.094 31 . 18633 0EC H15A H15A H15A H15A . H . . N 0 . . . 0 no no . . . . -6.365 . 2.173 . 2.027 . -4.829 2.167 0.498 32 . 18633 0EC H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . -4.111 . 2.577 . 4.059 . -2.631 2.084 -0.626 33 . 18633 0EC H16A H16A H16A H16A . H . . N 0 . . . 0 no no . . . . -4.300 . 1.166 . 2.964 . -3.196 0.744 -1.654 34 . 18633 0EC H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . -12.879 . -1.128 . 3.964 . 2.980 3.521 1.125 35 . 18633 0EC H8AA H8AA H8AA H8AA . H . . N 0 . . . 0 no no . . . . -11.520 . -1.430 . 2.830 . 4.395 4.040 0.177 36 . 18633 0EC H8AB H8AB H8AB H8AB . H . . N 0 . . . 0 no no . . . . -11.280 . -0.365 . 4.257 . 2.865 3.654 -0.646 37 . 18633 0EC H9A H9A H9A H9A . H . . N 0 . . . 1 no no . . . . -11.330 . -3.888 . 1.882 . 5.965 -2.162 -0.390 38 . 18633 0EC H9AA H9AA H9AA H9AA . H . . N 0 . . . 0 no no . . . . -11.974 . -3.894 . 3.559 . 4.515 -2.542 0.570 39 . 18633 0EC H9AB H9AB H9AB H9AB . H . . N 0 . . . 0 no no . . . . -11.806 . -5.438 . 2.656 . 4.400 -2.410 -1.201 40 . 18633 0EC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB N6 C1 yes N 1 . 18633 0EC 2 . SING C1 N11 no N 2 . 18633 0EC 3 . SING C1 N2 yes N 3 . 18633 0EC 4 . DOUB C3 N2 yes N 4 . 18633 0EC 5 . SING C4 C3 yes N 5 . 18633 0EC 6 . SING C3 C7 yes N 6 . 18633 0EC 7 . DOUB C5 C4 yes N 7 . 18633 0EC 8 . SING C10 C4 yes N 8 . 18633 0EC 9 . SING N5 C5 no N 9 . 18633 0EC 10 . SING C5 N6 yes N 10 . 18633 0EC 11 . SING HN5A N5 no N 11 . 18633 0EC 12 . SING N5 HN5 no N 12 . 18633 0EC 13 . DOUB C8 C7 yes N 13 . 18633 0EC 14 . SING C7 H7 no N 14 . 18633 0EC 15 . SING C9 C8 yes N 15 . 18633 0EC 16 . SING C8 O8 no N 16 . 18633 0EC 17 . SING C8A O8 no N 17 . 18633 0EC 18 . DOUB C10 C9 yes N 18 . 18633 0EC 19 . SING O9 C9 no N 19 . 18633 0EC 20 . SING C9A O9 no N 20 . 18633 0EC 21 . SING H10 C10 no N 21 . 18633 0EC 22 . SING C16 N11 no N 22 . 18633 0EC 23 . SING N11 C12 no N 23 . 18633 0EC 24 . SING C13 C12 no N 24 . 18633 0EC 25 . SING C12 H12 no N 25 . 18633 0EC 26 . SING C12 H12A no N 26 . 18633 0EC 27 . SING N14 C13 no N 27 . 18633 0EC 28 . SING H13 C13 no N 28 . 18633 0EC 29 . SING C13 H13A no N 29 . 18633 0EC 30 . SING C15 N14 no N 30 . 18633 0EC 31 . SING N14 HN14 no N 31 . 18633 0EC 32 . SING H15A C15 no N 32 . 18633 0EC 33 . SING H15 C15 no N 33 . 18633 0EC 34 . SING C15 C16 no N 34 . 18633 0EC 35 . SING H16 C16 no N 35 . 18633 0EC 36 . SING C16 H16A no N 36 . 18633 0EC 37 . SING H8A C8A no N 37 . 18633 0EC 38 . SING H8AB C8A no N 38 . 18633 0EC 39 . SING C8A H8AA no N 39 . 18633 0EC 40 . SING H9AB C9A no N 40 . 18633 0EC 41 . SING H9AA C9A no N 41 . 18633 0EC 42 . SING C9A H9A no N 42 . 18633 0EC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18633 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20mM phosphate buffer' _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 'influenza A virus RNA promoter' 'natural abundance' . . 1 $influenza_A_virus_RNA_promoter . . 1 . . mM . . . . 18633 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18633 1 3 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 18633 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18633 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18633 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18633 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20mM phosphate buffer' _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 'influenza A virus RNA promoter' 'natural abundance' . . 1 $influenza_A_virus_RNA_promoter . . 1 . . mM . . . . 18633 2 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18633 2 3 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 18633 2 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18633 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 18633 _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' 50 . mM 18633 1 pH 6.0 . pH 18633 1 pressure 1 . atm 18633 1 temperature 283 . K 18633 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18633 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 18633 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18633 1 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 18633 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18633 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 18633 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 18633 1 2 spectrometer_2 Bruker DRX . 600 . . . 18633 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 18633 _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 'H2O NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18633 1 2 'D2O NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18633 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 18633 _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 4.7 internal indirect 1.0 . . . . . . . . . 18633 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 18633 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 'H2O NOESY' . . . 18633 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G H1' H 1 5.293 0.001 . 1 . . . A 1 G H1' . 18633 1 2 . 1 1 1 1 G H2' H 1 4.552 0.000 . 2 . . . A 1 G H2' . 18633 1 3 . 1 1 1 1 G H3' H 1 4.479 0.001 . 1 . . . A 1 G H3' . 18633 1 4 . 1 1 1 1 G H8 H 1 7.687 0.000 . 1 . . . A 1 G H8 . 18633 1 5 . 1 1 2 2 A H1' H 1 5.766 0.001 . 1 . . . A 2 A H1' . 18633 1 6 . 1 1 2 2 A H2' H 1 4.722 0.000 . 2 . . . A 2 A H2' . 18633 1 7 . 1 1 2 2 A H3' H 1 4.569 0.000 . 1 . . . A 2 A H3' . 18633 1 8 . 1 1 2 2 A H4' H 1 4.424 0.000 . 1 . . . A 2 A H4' . 18633 1 9 . 1 1 2 2 A H8 H 1 8.116 0.000 . 1 . . . A 2 A H8 . 18633 1 10 . 1 1 3 3 G H1' H 1 5.518 0.001 . 1 . . . A 3 G H1' . 18633 1 11 . 1 1 3 3 G H2' H 1 4.449 0.000 . 2 . . . A 3 G H2' . 18633 1 12 . 1 1 3 3 G H3' H 1 4.077 0.001 . 1 . . . A 3 G H3' . 18633 1 13 . 1 1 3 3 G H4' H 1 4.072 0.000 . 1 . . . A 3 G H4' . 18633 1 14 . 1 1 3 3 G H5' H 1 4.175 0.000 . 2 . . . A 3 G H5' . 18633 1 15 . 1 1 3 3 G H8 H 1 7.292 0.001 . 1 . . . A 3 G H8 . 18633 1 16 . 1 1 4 4 U H1' H 1 5.291 0.001 . 1 . . . A 4 U H1' . 18633 1 17 . 1 1 4 4 U H2' H 1 4.454 0.000 . 1 . . . A 4 U H2' . 18633 1 18 . 1 1 4 4 U H3' H 1 4.027 0.000 . 1 . . . A 4 U H3' . 18633 1 19 . 1 1 4 4 U H5 H 1 5.181 0.000 . 1 . . . A 4 U H5 . 18633 1 20 . 1 1 4 4 U H6 H 1 7.540 0.001 . 1 . . . A 4 U H6 . 18633 1 21 . 1 1 5 5 A H1' H 1 5.855 0.001 . 1 . . . A 5 A H1' . 18633 1 22 . 1 1 5 5 A H2 H 1 6.632 0.000 . 1 . . . A 5 A H2 . 18633 1 23 . 1 1 5 5 A H2' H 1 4.563 0.001 . 2 . . . A 5 A H2' . 18633 1 24 . 1 1 5 5 A H3' H 1 4.293 0.000 . 1 . . . A 5 A H3' . 18633 1 25 . 1 1 5 5 A H4' H 1 4.026 0.000 . 1 . . . A 5 A H4' . 18633 1 26 . 1 1 5 5 A H8 H 1 8.142 0.001 . 1 . . . A 5 A H8 . 18633 1 27 . 1 1 6 6 G H1' H 1 5.303 0.000 . 1 . . . A 6 G H1' . 18633 1 28 . 1 1 6 6 G H2' H 1 4.483 0.000 . 2 . . . A 6 G H2' . 18633 1 29 . 1 1 6 6 G H3' H 1 4.011 0.000 . 1 . . . A 6 G H3' . 18633 1 30 . 1 1 6 6 G H4' H 1 4.086 0.000 . 1 . . . A 6 G H4' . 18633 1 31 . 1 1 6 6 G H5' H 1 3.890 0.000 . 2 . . . A 6 G H5' . 18633 1 32 . 1 1 6 6 G H8 H 1 6.778 0.000 . 1 . . . A 6 G H8 . 18633 1 33 . 1 1 7 7 A H1' H 1 5.690 0.000 . 1 . . . A 7 A H1' . 18633 1 34 . 1 1 7 7 A H2 H 1 7.098 0.000 . 1 . . . A 7 A H2 . 18633 1 35 . 1 1 7 7 A H2' H 1 4.488 0.001 . 2 . . . A 7 A H2' . 18633 1 36 . 1 1 7 7 A H3' H 1 4.334 0.000 . 1 . . . A 7 A H3' . 18633 1 37 . 1 1 7 7 A H8 H 1 7.448 0.000 . 1 . . . A 7 A H8 . 18633 1 38 . 1 1 8 8 A H1' H 1 5.614 0.001 . 1 . . . A 8 A H1' . 18633 1 39 . 1 1 8 8 A H2 H 1 6.853 0.000 . 1 . . . A 8 A H2 . 18633 1 40 . 1 1 8 8 A H2' H 1 4.371 0.000 . 2 . . . A 8 A H2' . 18633 1 41 . 1 1 8 8 A H3' H 1 4.348 0.001 . 1 . . . A 8 A H3' . 18633 1 42 . 1 1 8 8 A H4' H 1 4.498 0.000 . 1 . . . A 8 A H4' . 18633 1 43 . 1 1 8 8 A H5' H 1 3.920 0.000 . 2 . . . A 8 A H5' . 18633 1 44 . 1 1 8 8 A H8 H 1 7.362 0.001 . 1 . . . A 8 A H8 . 18633 1 45 . 1 1 9 9 A H1' H 1 5.833 0.001 . 1 . . . A 9 A H1' . 18633 1 46 . 1 1 9 9 A H2 H 1 7.939 0.000 . 1 . . . A 9 A H2 . 18633 1 47 . 1 1 9 9 A H2' H 1 4.348 0.002 . 2 . . . A 9 A H2' . 18633 1 48 . 1 1 9 9 A H3' H 1 4.327 0.000 . 1 . . . A 9 A H3' . 18633 1 49 . 1 1 9 9 A H8 H 1 7.616 0.001 . 1 . . . A 9 A H8 . 18633 1 50 . 1 1 10 10 C H1' H 1 5.247 0.001 . 1 . . . A 10 C H1' . 18633 1 51 . 1 1 10 10 C H2' H 1 3.928 0.001 . 2 . . . A 10 C H2' . 18633 1 52 . 1 1 10 10 C H3' H 1 4.277 0.001 . 1 . . . A 10 C H3' . 18633 1 53 . 1 1 10 10 C H4' H 1 4.172 0.001 . 1 . . . A 10 C H4' . 18633 1 54 . 1 1 10 10 C H5 H 1 5.126 0.001 . 1 . . . A 10 C H5 . 18633 1 55 . 1 1 10 10 C H5' H 1 3.883 0.001 . 2 . . . A 10 C H5' . 18633 1 56 . 1 1 10 10 C H6 H 1 7.272 0.001 . 1 . . . A 10 C H6 . 18633 1 57 . 1 1 11 11 A H1' H 1 5.699 0.002 . 1 . . . A 11 A H1' . 18633 1 58 . 1 1 11 11 A H2 H 1 6.911 0.000 . 1 . . . A 11 A H2 . 18633 1 59 . 1 1 11 11 A H2' H 1 4.227 0.001 . 2 . . . A 11 A H2' . 18633 1 60 . 1 1 11 11 A H3' H 1 4.469 0.000 . 1 . . . A 11 A H3' . 18633 1 61 . 1 1 11 11 A H4' H 1 4.281 0.001 . 1 . . . A 11 A H4' . 18633 1 62 . 1 1 11 11 A H5' H 1 4.012 0.000 . 2 . . . A 11 A H5' . 18633 1 63 . 1 1 11 11 A H8 H 1 7.814 0.000 . 1 . . . A 11 A H8 . 18633 1 64 . 1 1 12 12 A H1' H 1 5.723 0.001 . 1 . . . A 12 A H1' . 18633 1 65 . 1 1 12 12 A H2 H 1 7.505 0.001 . 1 . . . A 12 A H2 . 18633 1 66 . 1 1 12 12 A H2' H 1 4.511 0.001 . 2 . . . A 12 A H2' . 18633 1 67 . 1 1 12 12 A H3' H 1 4.349 0.001 . 1 . . . A 12 A H3' . 18633 1 68 . 1 1 12 12 A H4' H 1 4.200 0.000 . 1 . . . A 12 A H4' . 18633 1 69 . 1 1 12 12 A H5' H 1 4.017 0.000 . 2 . . . A 12 A H5' . 18633 1 70 . 1 1 12 12 A H8 H 1 7.905 0.001 . 1 . . . A 12 A H8 . 18633 1 71 . 1 1 13 13 G H1' H 1 5.521 0.000 . 1 . . . A 13 G H1' . 18633 1 72 . 1 1 13 13 G H2' H 1 4.448 0.000 . 2 . . . A 13 G H2' . 18633 1 73 . 1 1 13 13 G H3' H 1 4.260 0.000 . 1 . . . A 13 G H3' . 18633 1 74 . 1 1 13 13 G H4' H 1 4.182 0.000 . 1 . . . A 13 G H4' . 18633 1 75 . 1 1 13 13 G H5' H 1 4.012 0.000 . 2 . . . A 13 G H5' . 18633 1 76 . 1 1 13 13 G H8 H 1 7.217 0.001 . 1 . . . A 13 G H8 . 18633 1 77 . 1 1 14 14 G H1' H 1 5.648 0.001 . 1 . . . A 14 G H1' . 18633 1 78 . 1 1 14 14 G H2' H 1 4.375 0.000 . 2 . . . A 14 G H2' . 18633 1 79 . 1 1 14 14 G H3' H 1 4.310 0.000 . 1 . . . A 14 G H3' . 18633 1 80 . 1 1 14 14 G H4' H 1 4.256 0.000 . 1 . . . A 14 G H4' . 18633 1 81 . 1 1 14 14 G H5' H 1 3.938 0.000 . 2 . . . A 14 G H5' . 18633 1 82 . 1 1 14 14 G H8 H 1 7.203 0.001 . 1 . . . A 14 G H8 . 18633 1 83 . 1 1 15 15 C H1' H 1 5.352 0.000 . 1 . . . A 15 C H1' . 18633 1 84 . 1 1 15 15 C H2' H 1 4.353 0.002 . 2 . . . A 15 C H2' . 18633 1 85 . 1 1 15 15 C H3' H 1 4.056 0.000 . 1 . . . A 15 C H3' . 18633 1 86 . 1 1 15 15 C H4' H 1 4.059 0.000 . 1 . . . A 15 C H4' . 18633 1 87 . 1 1 15 15 C H5 H 1 5.026 0.000 . 1 . . . A 15 C H5 . 18633 1 88 . 1 1 15 15 C H5' H 1 3.859 0.000 . 2 . . . A 15 C H5' . 18633 1 89 . 1 1 15 15 C H6 H 1 7.241 0.001 . 1 . . . A 15 C H6 . 18633 1 90 . 1 1 16 16 U H1' H 1 5.510 0.001 . 1 . . . A 16 U H1' . 18633 1 91 . 1 1 16 16 U H2' H 1 3.631 0.001 . 1 . . . A 16 U H2' . 18633 1 92 . 1 1 16 16 U H3' H 1 4.349 0.000 . 1 . . . A 16 U H3' . 18633 1 93 . 1 1 16 16 U H4' H 1 4.204 0.001 . 1 . . . A 16 U H4' . 18633 1 94 . 1 1 16 16 U H5 H 1 5.542 0.000 . 1 . . . A 16 U H5 . 18633 1 95 . 1 1 16 16 U H6 H 1 7.599 0.001 . 1 . . . A 16 U H6 . 18633 1 96 . 1 1 17 17 U H1' H 1 5.933 0.001 . 1 . . . A 17 U H1' . 18633 1 97 . 1 1 17 17 U H2' H 1 4.516 0.001 . 1 . . . A 17 U H2' . 18633 1 98 . 1 1 17 17 U H3' H 1 4.066 0.001 . 1 . . . A 17 U H3' . 18633 1 99 . 1 1 17 17 U H4' H 1 4.310 0.000 . 1 . . . A 17 U H4' . 18633 1 100 . 1 1 17 17 U H5 H 1 5.688 0.001 . 1 . . . A 17 U H5 . 18633 1 101 . 1 1 17 17 U H5'' H 1 3.848 0.002 . 2 . . . A 17 U H5'' . 18633 1 102 . 1 1 17 17 U H6 H 1 7.859 0.001 . 1 . . . A 17 U H6 . 18633 1 103 . 1 1 18 18 C H1' H 1 5.784 0.001 . 1 . . . A 18 C H1' . 18633 1 104 . 1 1 18 18 C H2' H 1 3.923 0.001 . 2 . . . A 18 C H2' . 18633 1 105 . 1 1 18 18 C H3' H 1 4.300 0.001 . 1 . . . A 18 C H3' . 18633 1 106 . 1 1 18 18 C H4' H 1 3.615 0.001 . 1 . . . A 18 C H4' . 18633 1 107 . 1 1 18 18 C H5 H 1 5.960 0.001 . 1 . . . A 18 C H5 . 18633 1 108 . 1 1 18 18 C H5'' H 1 3.425 0.001 . 2 . . . A 18 C H5'' . 18633 1 109 . 1 1 18 18 C H6 H 1 7.518 0.001 . 1 . . . A 18 C H6 . 18633 1 110 . 1 1 19 19 G H1' H 1 5.781 0.001 . 1 . . . A 19 G H1' . 18633 1 111 . 1 1 19 19 G H2' H 1 4.668 0.001 . 2 . . . A 19 G H2' . 18633 1 112 . 1 1 19 19 G H3' H 1 5.446 0.001 . 1 . . . A 19 G H3' . 18633 1 113 . 1 1 19 19 G H4' H 1 3.998 0.001 . 1 . . . A 19 G H4' . 18633 1 114 . 1 1 19 19 G H5' H 1 4.218 0.001 . 2 . . . A 19 G H5' . 18633 1 115 . 1 1 19 19 G H5'' H 1 4.006 0.000 . 2 . . . A 19 G H5'' . 18633 1 116 . 1 1 19 19 G H8 H 1 7.679 0.000 . 1 . . . A 19 G H8 . 18633 1 117 . 1 1 20 20 G H2' H 1 4.257 0.000 . 2 . . . A 20 G H2' . 18633 1 118 . 1 1 20 20 G H3' H 1 4.070 0.000 . 1 . . . A 20 G H3' . 18633 1 119 . 1 1 20 20 G H4' H 1 4.276 0.000 . 1 . . . A 20 G H4' . 18633 1 120 . 1 1 20 20 G H5'' H 1 4.216 0.000 . 2 . . . A 20 G H5'' . 18633 1 121 . 1 1 20 20 G H8 H 1 8.103 0.000 . 1 . . . A 20 G H8 . 18633 1 122 . 1 1 21 21 C H1' H 1 5.352 0.000 . 1 . . . A 21 C H1' . 18633 1 123 . 1 1 21 21 C H2' H 1 4.294 0.001 . 2 . . . A 21 C H2' . 18633 1 124 . 1 1 21 21 C H3' H 1 4.249 0.000 . 1 . . . A 21 C H3' . 18633 1 125 . 1 1 21 21 C H5 H 1 5.083 0.001 . 1 . . . A 21 C H5 . 18633 1 126 . 1 1 21 21 C H6 H 1 7.499 0.001 . 1 . . . A 21 C H6 . 18633 1 127 . 1 1 22 22 C H1' H 1 5.389 0.000 . 1 . . . A 22 C H1' . 18633 1 128 . 1 1 22 22 C H2' H 1 4.249 0.000 . 2 . . . A 22 C H2' . 18633 1 129 . 1 1 22 22 C H3' H 1 4.435 0.001 . 1 . . . A 22 C H3' . 18633 1 130 . 1 1 22 22 C H5 H 1 5.382 0.000 . 1 . . . A 22 C H5 . 18633 1 131 . 1 1 22 22 C H6 H 1 7.556 0.000 . 1 . . . A 22 C H6 . 18633 1 132 . 1 1 23 23 U H1' H 1 5.496 0.001 . 1 . . . A 23 U H1' . 18633 1 133 . 1 1 23 23 U H2' H 1 4.306 0.001 . 1 . . . A 23 U H2' . 18633 1 134 . 1 1 23 23 U H3' H 1 4.250 0.000 . 1 . . . A 23 U H3' . 18633 1 135 . 1 1 23 23 U H4' H 1 4.425 0.000 . 1 . . . A 23 U H4' . 18633 1 136 . 1 1 23 23 U H5 H 1 5.342 0.000 . 1 . . . A 23 U H5 . 18633 1 137 . 1 1 23 23 U H5' H 1 3.938 0.000 . 2 . . . A 23 U H5' . 18633 1 138 . 1 1 23 23 U H6 H 1 7.633 0.000 . 1 . . . A 23 U H6 . 18633 1 139 . 1 1 24 24 G H1' H 1 5.388 0.001 . 1 . . . A 24 G H1' . 18633 1 140 . 1 1 24 24 G H2' H 1 4.445 0.001 . 2 . . . A 24 G H2' . 18633 1 141 . 1 1 24 24 G H3' H 1 4.294 0.001 . 1 . . . A 24 G H3' . 18633 1 142 . 1 1 24 24 G H5'' H 1 3.964 0.000 . 2 . . . A 24 G H5'' . 18633 1 143 . 1 1 24 24 G H8 H 1 7.604 0.000 . 1 . . . A 24 G H8 . 18633 1 144 . 1 1 25 25 C H1' H 1 5.225 0.001 . 1 . . . A 25 C H1' . 18633 1 145 . 1 1 25 25 C H2' H 1 3.988 0.000 . 2 . . . A 25 C H2' . 18633 1 146 . 1 1 25 25 C H3' H 1 4.305 0.001 . 1 . . . A 25 C H3' . 18633 1 147 . 1 1 25 25 C H4' H 1 4.168 0.000 . 1 . . . A 25 C H4' . 18633 1 148 . 1 1 25 25 C H5 H 1 5.320 0.001 . 1 . . . A 25 C H5 . 18633 1 149 . 1 1 25 25 C H5'' H 1 4.046 0.000 . 2 . . . A 25 C H5'' . 18633 1 150 . 1 1 25 25 C H6 H 1 7.664 0.001 . 1 . . . A 25 C H6 . 18633 1 151 . 1 1 26 26 U H1' H 1 5.484 0.000 . 1 . . . A 26 U H1' . 18633 1 152 . 1 1 26 26 U H2' H 1 4.307 0.000 . 1 . . . A 26 U H2' . 18633 1 153 . 1 1 26 26 U H3' H 1 4.257 0.000 . 1 . . . A 26 U H3' . 18633 1 154 . 1 1 26 26 U H5 H 1 5.303 0.000 . 1 . . . A 26 U H5 . 18633 1 155 . 1 1 26 26 U H6 H 1 7.611 0.000 . 1 . . . A 26 U H6 . 18633 1 156 . 1 1 27 27 U H1' H 1 5.332 0.001 . 1 . . . A 27 U H1' . 18633 1 157 . 1 1 27 27 U H2' H 1 4.449 0.000 . 1 . . . A 27 U H2' . 18633 1 158 . 1 1 27 27 U H3' H 1 4.083 0.000 . 1 . . . A 27 U H3' . 18633 1 159 . 1 1 27 27 U H5 H 1 5.307 0.000 . 1 . . . A 27 U H5 . 18633 1 160 . 1 1 27 27 U H6 H 1 7.672 0.001 . 1 . . . A 27 U H6 . 18633 1 161 . 1 1 28 28 U H1' H 1 5.258 0.001 . 1 . . . A 28 U H1' . 18633 1 162 . 1 1 28 28 U H2' H 1 3.926 0.001 . 1 . . . A 28 U H2' . 18633 1 163 . 1 1 28 28 U H3' H 1 4.400 0.000 . 1 . . . A 28 U H3' . 18633 1 164 . 1 1 28 28 U H4' H 1 4.259 0.000 . 1 . . . A 28 U H4' . 18633 1 165 . 1 1 28 28 U H5 H 1 5.543 0.001 . 1 . . . A 28 U H5 . 18633 1 166 . 1 1 28 28 U H6 H 1 7.778 0.002 . 1 . . . A 28 U H6 . 18633 1 167 . 1 1 29 29 U H1' H 1 5.390 0.000 . 1 . . . A 29 U H1' . 18633 1 168 . 1 1 29 29 U H2' H 1 4.385 0.001 . 1 . . . A 29 U H2' . 18633 1 169 . 1 1 29 29 U H3' H 1 4.445 0.000 . 1 . . . A 29 U H3' . 18633 1 170 . 1 1 29 29 U H5 H 1 5.418 0.001 . 1 . . . A 29 U H5 . 18633 1 171 . 1 1 29 29 U H6 H 1 7.823 0.002 . 1 . . . A 29 U H6 . 18633 1 172 . 1 1 30 30 G H1' H 1 5.597 0.001 . 1 . . . A 30 G H1' . 18633 1 173 . 1 1 30 30 G H2' H 1 4.471 0.001 . 2 . . . A 30 G H2' . 18633 1 174 . 1 1 30 30 G H3' H 1 4.137 0.000 . 1 . . . A 30 G H3' . 18633 1 175 . 1 1 30 30 G H4' H 1 4.327 0.000 . 1 . . . A 30 G H4' . 18633 1 176 . 1 1 30 30 G H8 H 1 7.570 0.000 . 1 . . . A 30 G H8 . 18633 1 177 . 1 1 31 31 C H1' H 1 5.273 0.001 . 1 . . . A 31 C H1' . 18633 1 178 . 1 1 31 31 C H2' H 1 3.977 0.000 . 2 . . . A 31 C H2' . 18633 1 179 . 1 1 31 31 C H3' H 1 4.183 0.000 . 1 . . . A 31 C H3' . 18633 1 180 . 1 1 31 31 C H5 H 1 5.134 0.005 . 1 . . . A 31 C H5 . 18633 1 181 . 1 1 31 31 C H6 H 1 7.468 0.001 . 1 . . . A 31 C H6 . 18633 1 182 . 1 1 32 32 U H1' H 1 5.673 0.000 . 1 . . . A 32 U H1' . 18633 1 183 . 1 1 32 32 U H2' H 1 3.957 0.000 . 1 . . . A 32 U H2' . 18633 1 184 . 1 1 32 32 U H3' H 1 4.056 0.001 . 1 . . . A 32 U H3' . 18633 1 185 . 1 1 32 32 U H5 H 1 5.301 0.000 . 1 . . . A 32 U H5 . 18633 1 186 . 1 1 32 32 U H6 H 1 7.574 0.002 . 1 . . . A 32 U H6 . 18633 1 stop_ save_