data_30698 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30698 _Entry.Title ; Solution Structure of the Tau pre-mRNA Exon 10 Splicing Regulatory Element Bound to MH5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-12-16 _Entry.Accession_date 2019-12-16 _Entry.Last_release_date 2020-01-17 _Entry.Original_release_date 2020-01-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30698 stop_ 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.ORCID _Entry_author.Entry_ID 1 J. Chen J. L. . . 30698 2 M. Fountain M. A. . . 30698 3 M. Disney M. D. . . 30698 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'A-form tau RNA hairpin' . 30698 'Adenine bulge' . 30698 RNA . 30698 'RNA complex' . 30698 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 4 30698 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 156 30698 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-05-15 . original BMRB . 30698 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6VA2 . 30698 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30698 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32364710 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Design, Optimization, and Study of Small Molecules That Target Tau Pre-mRNA and Affect Splicing ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 142 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _Citation.Journal_CSD 0353 _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 8706 _Citation.Page_last 8727 _Citation.Year 2020 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jonathan Chen J. L. . . 30698 1 2 Peiyuan Zhang P. . . . 30698 1 3 Masahito Abe M. . . . 30698 1 4 Haruo Aikawa H. . . . 30698 1 5 Liying Zhang L. . . . 30698 1 6 Alexander Frank A. J. . . 30698 1 7 Timothy Zembryski T. . . . 30698 1 8 Christopher Hubbs C. . . . 30698 1 9 HaJeung Park H. . . . 30698 1 10 Jane Withka J. . . . 30698 1 11 Claire Steppan C. . . . 30698 1 12 Lucy Rogers L. . . . 30698 1 13 Shawn Cabral S. . . . 30698 1 14 Martin Pettersson M. . . . 30698 1 15 Travis Wager T. T. . . 30698 1 16 Matthew Fountain M. A. . . 30698 1 17 Gavin Rumbaugh G. . . . 30698 1 18 Jessica Childs-Disney J. L. . . 30698 1 19 Matthew Disney M. D. . . 30698 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30698 _Assembly.ID 1 _Assembly.Name 'Tau pre-mRNA Exon 10 Splicing Regulatory Element Bound to MH5' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 entity_1 1 $entity_1 A A yes . . . . . . 30698 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30698 1 3 entity_3 3 $entity_QSV C A no . . . . . . 30698 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30698 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; CCGGCAGUGUG ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3538.154 _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 . C . 30698 1 2 . C . 30698 1 3 . G . 30698 1 4 . G . 30698 1 5 . C . 30698 1 6 . A . 30698 1 7 . G . 30698 1 8 . U . 30698 1 9 . G . 30698 1 10 . U . 30698 1 11 . G . 30698 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 . C 1 1 30698 1 . C 2 2 30698 1 . G 3 3 30698 1 . G 4 4 30698 1 . C 5 5 30698 1 . A 6 6 30698 1 . G 7 7 30698 1 . U 8 8 30698 1 . G 9 9 30698 1 . U 10 10 30698 1 . G 11 11 30698 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30698 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; CACACGUCGG ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3175.964 _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 . C . 30698 2 2 . A . 30698 2 3 . C . 30698 2 4 . A . 30698 2 5 . C . 30698 2 6 . G . 30698 2 7 . U . 30698 2 8 . C . 30698 2 9 . G . 30698 2 10 . G . 30698 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 30698 2 . A 2 2 30698 2 . C 3 3 30698 2 . A 4 4 30698 2 . C 5 5 30698 2 . G 6 6 30698 2 . U 7 7 30698 2 . C 8 8 30698 2 . G 9 9 30698 2 . G 10 10 30698 2 stop_ save_ save_entity_QSV _Entity.Sf_category entity _Entity.Sf_framecode entity_QSV _Entity.Entry_ID 30698 _Entity.ID 3 _Entity.BMRB_code QSV _Entity.Name entity_QSV _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 QSV _Entity.Nonpolymer_comp_label $chem_comp_QSV _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 408.523 _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 (2E,2'E)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1E)eth-1-yl-1-ylidene]}bis(N-methylhydrazine-1-carboximidamide) BMRB 30698 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (2E,2'E)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1E)eth-1-yl-1-ylidene]}bis(N-methylhydrazine-1-carboximidamide) BMRB 30698 3 QSV 'Three letter code' 30698 3 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 QSV $chem_comp_QSV 30698 3 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 30698 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30698 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30698 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 30698 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30698 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30698 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_QSV _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_QSV _Chem_comp.Entry_ID 30698 _Chem_comp.ID QSV _Chem_comp.Provenance PDB _Chem_comp.Name (2E,2'E)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1E)eth-1-yl-1-ylidene]}bis(N-methylhydrazine-1-carboximidamide) _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code QSV _Chem_comp.PDB_code QSV _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2019-12-18 _Chem_comp.Modified_date 2019-12-18 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code QSV _Chem_comp.Number_atoms_all 53 _Chem_comp.Number_atoms_nh 29 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C20H24N8S/c1-11(25-27-19(21)23-3)13-5-7-17-15(9-13)16-10-14(6-8-18(16)29-17)12(2)26-28-20(22)24-4/h5-10H,1-4H3,(H3,21,23,27)(H3,22,24,28)/b25-11+,26-12+ ; _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 'C20 H24 N8 S' _Chem_comp.Formula_weight 408.523 _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 6VA2 _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 CC(=NNC(=N)NC)c1ccc2c(c1)c3cc(ccc3s2)C(=NNC(=N)NC)C SMILES 'OpenEye OEToolkits' 2.0.7 30698 QSV CNC(=N)NN=C(C)c1ccc2sc3ccc(cc3c2c1)C(C)=NNC(=N)NC SMILES CACTVS 3.385 30698 QSV CNC(=N)N\N=C(/C)c1ccc2sc3ccc(cc3c2c1)\C(C)=N\NC(=N)NC SMILES_CANONICAL CACTVS 3.385 30698 QSV ; InChI=1S/C20H24N8S/c1-11(25-27-19(21)23-3)13-5-7-17-15(9-13)16-10-14(6-8-18(16)29-17)12(2)26-28-20(22)24-4/h5-10H,1-4H3,(H3,21,23,27)(H3,22,24,28)/b25-11+,26-12+ ; InChI InChI 1.03 30698 QSV N(/NC(\NC)=N)=C(/C)c1ccc3c(c1)c2cc(ccc2s3)\C(=N\N/C(NC)=N)C SMILES ACDLabs 12.01 30698 QSV XCSSSGMWRCNFBK-KOZSXFMUSA-N InChIKey InChI 1.03 30698 QSV [H]/N=C(\N/N=C(/c1cc2c3c(sc2cc1)ccc(c3)/C(=N/N/C(=N/[H])/NC)/C)\C)/NC SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 30698 QSV 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 (2E,2'E)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1E)eth-1-yl-1-ylidene]}bis(N-methylhydrazine-1-carboximidamide) 'SYSTEMATIC NAME' ACDLabs 12.01 30698 QSV ; 1-methyl-3-[(~{E})-1-[8-[(~{E})-~{C}-methyl-~{N}-[(~{N}-methylcarbamimidoyl)amino]carbonimidoyl]dibenzothiophen-2-yl]ethylideneamino]guanidine ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 30698 QSV stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 7.244 . 0.331 . -0.390 . 3.394 -0.876 0.000 1 . 30698 QSV C4 C4 C4 C1 . C . . N 0 . . . 1 yes no . . . . 8.088 . 0.535 . -3.983 . 3.502 2.788 0.018 2 . 30698 QSV C5 C5 C5 C2 . C . . N 0 . . . 1 yes no . . . . 7.471 . 0.589 . -5.232 . 2.667 3.863 0.016 3 . 30698 QSV C6 C6 C6 C3 . C . . N 0 . . . 1 no no . . . . 7.980 . 0.418 . -1.449 . 3.882 0.326 0.007 4 . 30698 QSV C7 C7 C7 C4 . C . . N 0 . . . 1 no no . . . . 9.496 . 0.356 . -1.387 . 5.375 0.533 0.012 5 . 30698 QSV C8 C8 C8 C5 . C . . N 0 . . . 1 no no . . . . 6.935 . -0.109 . 1.956 . 3.737 -3.257 -0.010 6 . 30698 QSV C1 C1 C1 C6 . C . . N 0 . . . 1 yes no . . . . 5.301 . 0.624 . -4.137 . 0.737 2.409 -0.001 7 . 30698 QSV C2 C2 C2 C7 . C . . N 0 . . . 1 yes no . . . . 5.924 . 0.554 . -2.882 . 1.600 1.301 0.006 8 . 30698 QSV C3 C3 C3 C8 . C . . N 0 . . . 1 yes no . . . . 7.326 . 0.514 . -2.794 . 2.977 1.490 0.011 9 . 30698 QSV C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 7.210 . -0.861 . 4.320 . 4.030 -5.700 -0.021 10 . 30698 QSV C4' C4' C4' C10 . C . . N 0 . . . 1 yes no . . . . 1.211 . 0.824 . -5.335 . -3.503 2.786 -0.016 11 . 30698 QSV C3' C3' C3' C11 . C . . N 0 . . . 1 yes no . . . . 1.455 . 0.724 . -3.940 . -2.977 1.489 -0.009 12 . 30698 QSV C2' C2' C2' C12 . C . . N 0 . . . 1 yes no . . . . 2.789 . 0.671 . -3.499 . -1.601 1.300 -0.004 13 . 30698 QSV C1' C1' C1' C13 . C . . N 0 . . . 1 yes no . . . . 3.844 . 0.675 . -4.426 . -0.738 2.409 -0.006 14 . 30698 QSV C5' C5' C5' C14 . C . . N 0 . . . 1 yes no . . . . 2.261 . 0.831 . -6.253 . -2.668 3.862 -0.016 15 . 30698 QSV C0' C0' C0' C15 . C . . N 0 . . . 1 yes no . . . . 3.561 . 0.755 . -5.778 . -1.276 3.690 -0.011 16 . 30698 QSV C0 C0 C0 C16 . C . . N 0 . . . 1 yes no . . . . 6.081 . 0.645 . -5.287 . 1.275 3.690 0.006 17 . 30698 QSV S0 S0 S0 S1 . S . . N 0 . . . 1 yes no . . . . 5.059 . 0.766 . -6.736 . -0.001 4.898 0.001 18 . 30698 QSV N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 7.712 . 0.181 . 0.895 . 4.254 -1.982 -0.003 19 . 30698 QSV N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 5.696 . -0.381 . 1.835 . 2.445 -3.436 -0.014 20 . 30698 QSV N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . 7.643 . -0.222 . 3.080 . 4.582 -4.342 -0.013 21 . 30698 QSV C6' C6' C6' C17 . C . . N 0 . . . 1 no no . . . . 0.342 . 0.658 . -2.935 . -3.882 0.325 -0.006 22 . 30698 QSV C7' C7' C7' C18 . C . . N 0 . . . 1 no no . . . . -1.103 . 0.607 . -3.389 . -5.375 0.531 -0.011 23 . 30698 QSV N1' N1' N1' N5 . N . . N 0 . . . 1 no no . . . . 0.642 . 0.623 . -1.679 . -3.394 -0.877 0.000 24 . 30698 QSV N2' N2' N2' N6 . N . . N 0 . . . 1 no no . . . . -0.296 . 0.632 . -0.670 . -4.254 -1.983 0.003 25 . 30698 QSV C8' C8' C8' C19 . C . . N 0 . . . 1 no no . . . . -0.062 . 0.586 . 0.655 . -3.736 -3.258 0.010 26 . 30698 QSV N3' N3' N3' N7 . N . . N 0 . . . 1 no no . . . . -0.997 . 0.459 . 1.509 . -2.444 -3.437 0.014 27 . 30698 QSV N4' N4' N4' N8 . N . . N 0 . . . 1 no no . . . . 1.222 . 0.728 . 0.981 . -4.580 -4.344 0.013 28 . 30698 QSV C9' C9' C9' C20 . C . . N 0 . . . 1 no no . . . . 1.910 . 0.349 . 2.211 . -4.028 -5.701 0.020 29 . 30698 QSV H4 H4 H4 H1 . H . . N 0 . . . 1 no no . . . . 9.166 . 0.509 . -3.924 . 4.572 2.936 0.021 30 . 30698 QSV H5 H5 H5 H2 . H . . N 0 . . . 1 no no . . . . 8.059 . 0.587 . -6.138 . 3.081 4.860 0.022 31 . 30698 QSV H72 H72 H72 H3 . H . . N 0 . . . 1 no no . . . . 9.818 . 0.288 . -0.337 . 5.738 0.588 -1.014 32 . 30698 QSV H71 H71 H71 H4 . H . . N 0 . . . 1 no no . . . . 9.849 . -0.529 . -1.937 . 5.611 1.462 0.531 33 . 30698 QSV H73 H73 H73 H5 . H . . N 0 . . . 1 no no . . . . 9.919 . 1.264 . -1.842 . 5.856 -0.301 0.524 34 . 30698 QSV H2 H2 H2 H6 . H . . N 0 . . . 1 no no . . . . 5.326 . 0.531 . -1.983 . 1.193 0.300 0.010 35 . 30698 QSV H92 H92 H92 H7 . H . . N 0 . . . 1 no no . . . . 8.014 . -0.795 . 5.067 . 4.846 -6.423 -0.022 36 . 30698 QSV H93 H93 H93 H8 . H . . N 0 . . . 1 no no . . . . 6.313 . -0.351 . 4.701 . 3.415 -5.847 0.867 37 . 30698 QSV H91 H91 H91 H9 . H . . N 0 . . . 1 no no . . . . 6.976 . -1.918 . 4.125 . 3.420 -5.839 -0.913 38 . 30698 QSV H4' H4' H4' H10 . H . . N 0 . . . 1 no no . . . . 0.194 . 0.896 . -5.692 . -4.573 2.934 -0.020 39 . 30698 QSV H2' H2' H2' H11 . H . . N 0 . . . 1 no no . . . . 3.004 . 0.627 . -2.441 . -1.194 0.300 0.002 40 . 30698 QSV H5' H5' H5' H12 . H . . N 0 . . . 1 no no . . . . 2.065 . 0.894 . -7.313 . -3.082 4.859 -0.021 41 . 30698 QSV H01 H01 H01 H13 . H . . N 0 . . . 1 no no . . . . 8.693 . 0.295 . 1.051 . 5.215 -1.849 0.001 42 . 30698 QSV H02 H02 H02 H14 . H . . N 0 . . . 1 no no . . . . 5.296 . -0.698 . 2.695 . 2.080 -4.334 -0.020 43 . 30698 QSV H03 H03 H03 H15 . H . . N 0 . . . 1 no no . . . . 8.563 . 0.170 . 3.073 . 5.542 -4.209 -0.010 44 . 30698 QSV H75 H75 H75 H16 . H . . N 0 . . . 1 no no . . . . -1.763 . 0.562 . -2.510 . -5.733 0.576 -1.040 45 . 30698 QSV H74 H74 H74 H17 . H . . N 0 . . . 1 no no . . . . -1.335 . 1.508 . -3.976 . -5.858 -0.298 0.505 46 . 30698 QSV H76 H76 H76 H18 . H . . N 0 . . . 1 no no . . . . -1.260 . -0.286 . -4.011 . -5.615 1.465 0.498 47 . 30698 QSV H04 H04 H04 H19 . H . . N 0 . . . 1 no no . . . . -1.254 . 0.678 . -0.952 . -5.215 -1.850 0.000 48 . 30698 QSV H05 H05 H05 H20 . H . . N 0 . . . 1 no no . . . . -0.652 . 0.479 . 2.448 . -2.079 -4.335 0.019 49 . 30698 QSV H06 H06 H06 H21 . H . . N 0 . . . 1 no no . . . . 1.797 . 1.155 . 0.283 . -5.541 -4.211 0.010 50 . 30698 QSV H95 H95 H95 H22 . H . . N 0 . . . 1 no no . . . . 2.974 . 0.616 . 2.134 . -3.418 -5.840 0.912 51 . 30698 QSV H96 H96 H96 H23 . H . . N 0 . . . 1 no no . . . . 1.459 . 0.881 . 3.062 . -4.843 -6.424 0.021 52 . 30698 QSV H94 H94 H94 H24 . H . . N 0 . . . 1 no no . . . . 1.815 . -0.736 . 2.365 . -3.413 -5.848 -0.868 53 . 30698 QSV 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 S0 C0' yes N 1 . 30698 QSV 2 . SING S0 C0 yes N 2 . 30698 QSV 3 . DOUB C5' C0' yes N 3 . 30698 QSV 4 . SING C5' C4' yes N 4 . 30698 QSV 5 . SING C0' C1' yes N 5 . 30698 QSV 6 . DOUB C4' C3' yes N 6 . 30698 QSV 7 . DOUB C0 C5 yes N 7 . 30698 QSV 8 . SING C0 C1 yes N 8 . 30698 QSV 9 . SING C5 C4 yes N 9 . 30698 QSV 10 . SING C1' C1 yes N 10 . 30698 QSV 11 . DOUB C1' C2' yes N 11 . 30698 QSV 12 . DOUB C1 C2 yes N 12 . 30698 QSV 13 . DOUB C4 C3 yes N 13 . 30698 QSV 14 . SING C3' C2' yes N 14 . 30698 QSV 15 . SING C3' C6' no N 15 . 30698 QSV 16 . SING C7' C6' no N 16 . 30698 QSV 17 . DOUB C6' N1' no E 17 . 30698 QSV 18 . SING C2 C3 yes N 18 . 30698 QSV 19 . SING C3 C6 no N 19 . 30698 QSV 20 . SING N1' N2' no N 20 . 30698 QSV 21 . SING C6 C7 no N 21 . 30698 QSV 22 . DOUB C6 N1 no E 22 . 30698 QSV 23 . SING N2' C8' no N 23 . 30698 QSV 24 . SING N1 N2 no N 24 . 30698 QSV 25 . SING C8' N4' no N 25 . 30698 QSV 26 . DOUB C8' N3' no N 26 . 30698 QSV 27 . SING N2 C8 no N 27 . 30698 QSV 28 . SING N4' C9' no N 28 . 30698 QSV 29 . DOUB N3 C8 no N 29 . 30698 QSV 30 . SING C8 N4 no N 30 . 30698 QSV 31 . SING N4 C9 no N 31 . 30698 QSV 32 . SING C4 H4 no N 32 . 30698 QSV 33 . SING C5 H5 no N 33 . 30698 QSV 34 . SING C7 H72 no N 34 . 30698 QSV 35 . SING C7 H71 no N 35 . 30698 QSV 36 . SING C7 H73 no N 36 . 30698 QSV 37 . SING C2 H2 no N 37 . 30698 QSV 38 . SING C9 H92 no N 38 . 30698 QSV 39 . SING C9 H93 no N 39 . 30698 QSV 40 . SING C9 H91 no N 40 . 30698 QSV 41 . SING C4' H4' no N 41 . 30698 QSV 42 . SING C2' H2' no N 42 . 30698 QSV 43 . SING C5' H5' no N 43 . 30698 QSV 44 . SING N2 H01 no N 44 . 30698 QSV 45 . SING N3 H02 no N 45 . 30698 QSV 46 . SING N4 H03 no N 46 . 30698 QSV 47 . SING C7' H75 no N 47 . 30698 QSV 48 . SING C7' H74 no N 48 . 30698 QSV 49 . SING C7' H76 no N 49 . 30698 QSV 50 . SING N2' H04 no N 50 . 30698 QSV 51 . SING N3' H05 no N 51 . 30698 QSV 52 . SING N4' H06 no N 52 . 30698 QSV 53 . SING C9' H95 no N 53 . 30698 QSV 54 . SING C9' H96 no N 54 . 30698 QSV 55 . SING C9' H94 no N 55 . 30698 QSV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30698 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7 mM WT Tau RNA, 0.7 mM MH5, 10 mM KH2PO4/K2HPO4, 0.05 mM EDTA, 100% D2O' _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 'WT Tau RNA' 'natural abundance' . . 1 $entity_1 . . 0.7 . . mM . . . . 30698 1 2 'WT Tau RNA' 'natural abundance' . . 2 $entity_2 . . 0.7 . . mM . . . . 30698 1 3 MH5 'natural abundance' . . 3 $entity_QSV . . 0.7 . . mM . . . . 30698 1 4 KH2PO4/K2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 30698 1 5 EDTA 'natural abundance' . . . . . . 0.05 . . mM . . . . 30698 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30698 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7 mM WT Tau RNA, 0.7 mM MH5, 10 mM KH2PO4/K2HPO4, 0.05 mM EDTA, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'WT Tau RNA' 'natural abundance' . . 1 $entity_1 . . 0.7 . . mM . . . . 30698 2 2 'WT Tau RNA' 'natural abundance' . . 2 $entity_2 . . 0.7 . . mM . . . . 30698 2 3 MH5 'natural abundance' . . 3 $entity_QSV . . 0.7 . . mM . . . . 30698 2 4 KH2PO4/K2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 30698 2 5 EDTA 'natural abundance' . . . . . . 0.05 . . mM . . . . 30698 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 30698 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 10 . mM 30698 1 pH 6.0 . pH 30698 1 pressure 1 . atm 30698 1 temperature 298 . K 30698 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30698 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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' 10 . mM 30698 2 pH 6.0 . pH 30698 2 pressure 1 . atm 30698 2 temperature 281.5 . K 30698 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30698 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30698 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30698 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30698 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30698 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30698 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30698 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30698 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30698 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30698 _Software.ID 4 _Software.Type . _Software.Name Amber _Software.Version 14 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . 30698 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30698 4 . 'structure calculation' 30698 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30698 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30698 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE III' . 700 . . . 30698 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 30698 _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 'D2O 2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30698 1 2 'H2O 2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30698 1 3 'D2O 2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30698 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30698 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 30698 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30698 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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 'D2O 2D 1H-1H NOESY' . . . 30698 1 2 'H2O 2D 1H-1H NOESY' . . . 30698 1 3 'D2O 2D DQF-COSY' . . . 30698 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 C H1' H 1 5.609 0.003 . . . 5 . . A 1 C H1' . 30698 1 2 . 1 . 1 1 1 C H2' H 1 4.480 0.001 . . . 2 . . A 1 C H2' . 30698 1 3 . 1 . 1 1 1 C H3' H 1 4.562 0.000 . . . 2 . . A 1 C H3' . 30698 1 4 . 1 . 1 1 1 C H4' H 1 4.401 0.000 . . . 1 . . A 1 C H4' . 30698 1 5 . 1 . 1 1 1 C H5 H 1 6.082 0.001 . . . 2 . . A 1 C H5 . 30698 1 6 . 1 . 1 1 1 C H6 H 1 8.211 0.000 . . . 3 . . A 1 C H6 . 30698 1 7 . 1 . 1 2 2 C H1' H 1 5.674 0.001 . . . 3 . . A 2 C H1' . 30698 1 8 . 1 . 1 2 2 C H2' H 1 4.692 0.001 . . . 3 . . A 2 C H2' . 30698 1 9 . 1 . 1 2 2 C H3' H 1 4.484 0.000 . . . 1 . . A 2 C H3' . 30698 1 10 . 1 . 1 2 2 C H5 H 1 5.668 0.003 . . . 2 . . A 2 C H5 . 30698 1 11 . 1 . 1 2 2 C H6 H 1 8.060 0.002 . . . 5 . . A 2 C H6 . 30698 1 12 . 1 . 1 3 3 G H1' H 1 5.811 0.000 . . . 4 . . A 3 G H1' . 30698 1 13 . 1 . 1 3 3 G H2' H 1 4.639 0.003 . . . 3 . . A 3 G H2' . 30698 1 14 . 1 . 1 3 3 G H3' H 1 4.578 0.000 . . . 1 . . A 3 G H3' . 30698 1 15 . 1 . 1 3 3 G H8 H 1 7.709 0.001 . . . 3 . . A 3 G H8 . 30698 1 16 . 1 . 1 4 4 G H1' H 1 5.809 0.002 . . . 7 . . A 4 G H1' . 30698 1 17 . 1 . 1 4 4 G H2' H 1 4.622 0.000 . . . 2 . . A 4 G H2' . 30698 1 18 . 1 . 1 4 4 G H3' H 1 4.546 0.000 . . . 1 . . A 4 G H3' . 30698 1 19 . 1 . 1 4 4 G H8 H 1 7.309 0.008 . . . 4 . . A 4 G H8 . 30698 1 20 . 1 . 1 5 5 C H1' H 1 5.670 0.006 . . . 3 . . A 5 C H1' . 30698 1 21 . 1 . 1 5 5 C H2' H 1 4.534 0.000 . . . 1 . . A 5 C H2' . 30698 1 22 . 1 . 1 5 5 C H3' H 1 4.246 0.005 . . . 5 . . A 5 C H3' . 30698 1 23 . 1 . 1 5 5 C H5 H 1 5.404 0.001 . . . 3 . . A 5 C H5 . 30698 1 24 . 1 . 1 5 5 C H6 H 1 7.558 0.004 . . . 9 . . A 5 C H6 . 30698 1 25 . 1 . 1 6 6 A H1' H 1 6.104 0.012 . . . 3 . . A 6 A H1' . 30698 1 26 . 1 . 1 6 6 A H2' H 1 4.560 0.000 . . . 1 . . A 6 A H2' . 30698 1 27 . 1 . 1 6 6 A H5' H 1 4.116 0.000 . . . 1 . . A 6 A H5' . 30698 1 28 . 1 . 1 6 6 A H8 H 1 8.361 0.009 . . . 3 . . A 6 A H8 . 30698 1 29 . 1 . 1 7 7 G H1' H 1 5.745 0.005 . . . 2 . . A 7 G H1' . 30698 1 30 . 1 . 1 7 7 G H2' H 1 4.709 0.000 . . . 1 . . A 7 G H2' . 30698 1 31 . 1 . 1 7 7 G H3' H 1 4.572 0.000 . . . 1 . . A 7 G H3' . 30698 1 32 . 1 . 1 7 7 G H8 H 1 7.817 0.001 . . . 3 . . A 7 G H8 . 30698 1 33 . 1 . 1 8 8 U H1' H 1 5.648 0.003 . . . 3 . . A 8 U H1' . 30698 1 34 . 1 . 1 8 8 U H2' H 1 4.743 0.003 . . . 4 . . A 8 U H2' . 30698 1 35 . 1 . 1 8 8 U H5 H 1 5.104 0.004 . . . 2 . . A 8 U H5 . 30698 1 36 . 1 . 1 8 8 U H6 H 1 7.843 0.003 . . . 8 . . A 8 U H6 . 30698 1 37 . 1 . 1 9 9 G H1' H 1 5.856 0.003 . . . 5 . . A 9 G H1' . 30698 1 38 . 1 . 1 9 9 G H2' H 1 4.505 0.005 . . . 2 . . A 9 G H2' . 30698 1 39 . 1 . 1 9 9 G H3' H 1 4.594 0.000 . . . 1 . . A 9 G H3' . 30698 1 40 . 1 . 1 9 9 G H8 H 1 7.749 0.001 . . . 2 . . A 9 G H8 . 30698 1 41 . 1 . 1 10 10 U H1' H 1 5.503 0.002 . . . 4 . . A 10 U H1' . 30698 1 42 . 1 . 1 10 10 U H2' H 1 4.357 0.000 . . . 1 . . A 10 U H2' . 30698 1 43 . 1 . 1 10 10 U H3' H 1 4.527 0.000 . . . 1 . . A 10 U H3' . 30698 1 44 . 1 . 1 10 10 U H4' H 1 4.427 0.000 . . . 1 . . A 10 U H4' . 30698 1 45 . 1 . 1 10 10 U H5 H 1 5.179 0.008 . . . 2 . . A 10 U H5 . 30698 1 46 . 1 . 1 10 10 U H6 H 1 7.725 0.001 . . . 3 . . A 10 U H6 . 30698 1 47 . 1 . 1 11 11 G H1' H 1 5.905 0.001 . . . 3 . . A 11 G H1' . 30698 1 48 . 1 . 1 11 11 G H2' H 1 4.090 0.000 . . . 2 . . A 11 G H2' . 30698 1 49 . 1 . 1 11 11 G H8 H 1 7.727 0.001 . . . 2 . . A 11 G H8 . 30698 1 50 . 2 . 2 1 1 C H1' H 1 5.540 0.002 . . . 5 . . B 12 C H1' . 30698 1 51 . 2 . 2 1 1 C H2' H 1 4.553 0.002 . . . 2 . . B 12 C H2' . 30698 1 52 . 2 . 2 1 1 C H3' H 1 4.631 0.000 . . . 2 . . B 12 C H3' . 30698 1 53 . 2 . 2 1 1 C H4' H 1 4.396 0.000 . . . 1 . . B 12 C H4' . 30698 1 54 . 2 . 2 1 1 C H5 H 1 6.025 0.000 . . . 1 . . B 12 C H5 . 30698 1 55 . 2 . 2 1 1 C H6 H 1 8.161 0.000 . . . 2 . . B 12 C H6 . 30698 1 56 . 2 . 2 2 2 A H1' H 1 6.029 0.001 . . . 5 . . B 13 A H1' . 30698 1 57 . 2 . 2 2 2 A H2 H 1 7.581 0.000 . . . 2 . . B 13 A H2 . 30698 1 58 . 2 . 2 2 2 A H2' H 1 4.588 0.002 . . . 3 . . B 13 A H2' . 30698 1 59 . 2 . 2 2 2 A H3' H 1 4.896 0.001 . . . 4 . . B 13 A H3' . 30698 1 60 . 2 . 2 2 2 A H8 H 1 8.342 0.002 . . . 6 . . B 13 A H8 . 30698 1 61 . 2 . 2 3 3 C H1' H 1 5.486 0.004 . . . 4 . . B 14 C H1' . 30698 1 62 . 2 . 2 3 3 C H2' H 1 4.310 0.001 . . . 2 . . B 14 C H2' . 30698 1 63 . 2 . 2 3 3 C H3' H 1 4.587 0.000 . . . 1 . . B 14 C H3' . 30698 1 64 . 2 . 2 3 3 C H5 H 1 5.290 0.002 . . . 4 . . B 14 C H5 . 30698 1 65 . 2 . 2 3 3 C H6 H 1 7.715 0.003 . . . 5 . . B 14 C H6 . 30698 1 66 . 2 . 2 4 4 A H1' H 1 5.983 0.002 . . . 6 . . B 15 A H1' . 30698 1 67 . 2 . 2 4 4 A H2 H 1 7.482 0.002 . . . 4 . . B 15 A H2 . 30698 1 68 . 2 . 2 4 4 A H2' H 1 4.532 0.000 . . . 1 . . B 15 A H2' . 30698 1 69 . 2 . 2 4 4 A H3' H 1 4.421 0.000 . . . 1 . . B 15 A H3' . 30698 1 70 . 2 . 2 4 4 A H8 H 1 8.096 0.004 . . . 3 . . B 15 A H8 . 30698 1 71 . 2 . 2 5 5 C H1' H 1 5.479 0.006 . . . 6 . . B 16 C H1' . 30698 1 72 . 2 . 2 5 5 C H2' H 1 4.312 0.003 . . . 2 . . B 16 C H2' . 30698 1 73 . 2 . 2 5 5 C H3' H 1 4.477 0.000 . . . 1 . . B 16 C H3' . 30698 1 74 . 2 . 2 5 5 C H5 H 1 5.329 0.000 . . . 3 . . B 16 C H5 . 30698 1 75 . 2 . 2 5 5 C H6 H 1 7.416 0.003 . . . 6 . . B 16 C H6 . 30698 1 76 . 2 . 2 6 6 G H1' H 1 5.720 0.006 . . . 6 . . B 17 G H1' . 30698 1 77 . 2 . 2 6 6 G H2' H 1 4.614 0.002 . . . 2 . . B 17 G H2' . 30698 1 78 . 2 . 2 6 6 G H3' H 1 4.538 0.000 . . . 1 . . B 17 G H3' . 30698 1 79 . 2 . 2 6 6 G H8 H 1 7.585 0.005 . . . 7 . . B 17 G H8 . 30698 1 80 . 2 . 2 7 7 U H1' H 1 5.434 0.004 . . . 8 . . B 18 U H1' . 30698 1 81 . 2 . 2 7 7 U H2' H 1 4.112 0.003 . . . 4 . . B 18 U H2' . 30698 1 82 . 2 . 2 7 7 U H3' H 1 4.557 0.008 . . . 3 . . B 18 U H3' . 30698 1 83 . 2 . 2 7 7 U H4' H 1 4.409 0.000 . . . 1 . . B 18 U H4' . 30698 1 84 . 2 . 2 7 7 U H5 H 1 5.524 0.000 . . . 2 . . B 18 U H5 . 30698 1 85 . 2 . 2 7 7 U H6 H 1 7.921 0.003 . . . 9 . . B 18 U H6 . 30698 1 86 . 2 . 2 8 8 C H1' H 1 5.673 0.000 . . . 1 . . B 19 C H1' . 30698 1 87 . 2 . 2 8 8 C H3' H 1 4.382 0.000 . . . 1 . . B 19 C H3' . 30698 1 88 . 2 . 2 8 8 C H5 H 1 5.643 0.002 . . . 2 . . B 19 C H5 . 30698 1 89 . 2 . 2 8 8 C H6 H 1 8.021 0.001 . . . 7 . . B 19 C H6 . 30698 1 90 . 2 . 2 9 9 G H1' H 1 5.659 0.002 . . . 4 . . B 20 G H1' . 30698 1 91 . 2 . 2 9 9 G H2' H 1 4.562 0.002 . . . 2 . . B 20 G H2' . 30698 1 92 . 2 . 2 9 9 G H3' H 1 4.492 0.000 . . . 1 . . B 20 G H3' . 30698 1 93 . 2 . 2 9 9 G H8 H 1 7.498 0.000 . . . 1 . . B 20 G H8 . 30698 1 94 . 2 . 2 10 10 G H1' H 1 5.867 0.001 . . . 3 . . B 21 G H1' . 30698 1 95 . 2 . 2 10 10 G H2' H 1 4.059 0.000 . . . 2 . . B 21 G H2' . 30698 1 96 . 2 . 2 10 10 G H4' H 1 4.246 0.001 . . . 2 . . B 21 G H4' . 30698 1 97 . 2 . 2 10 10 G H8 H 1 7.375 0.001 . . . 5 . . B 21 G H8 . 30698 1 98 . 3 . 3 1 1 QSV H2 H 1 8.044 0.000 . . . 1 . . A 101 QSV H2 . 30698 1 99 . 3 . 3 1 1 QSV H2' H 1 8.050 0.000 . . . 1 . . A 101 QSV H2' . 30698 1 100 . 3 . 3 1 1 QSV H4 H 1 8.118 0.005 . . . 3 . . A 101 QSV H4 . 30698 1 101 . 3 . 3 1 1 QSV H4' H 1 8.117 0.005 . . . 3 . . A 101 QSV H4' . 30698 1 102 . 3 . 3 1 1 QSV H5 H 1 7.957 0.003 . . . 2 . . A 101 QSV H5 . 30698 1 103 . 3 . 3 1 1 QSV H5' H 1 7.949 0.003 . . . 2 . . A 101 QSV H5' . 30698 1 104 . 3 . 3 1 1 QSV H71 H 1 2.097 0.009 . . . 11 . . A 101 QSV H71 . 30698 1 105 . 3 . 3 1 1 QSV H74 H 1 1.984 0.011 . . . 4 . . A 101 QSV H74 . 30698 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 30698 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 'D2O 2D 1H-1H NOESY' . . . 30698 2 2 'H2O 2D 1H-1H NOESY' . . . 30698 2 3 'D2O 2D DQF-COSY' . . . 30698 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 4 4 G H1' H 1 5.725 0.001 . . . 3 . . A 4 G H1' . 30698 2 2 . 1 . 1 4 4 G H8 H 1 7.178 0.003 . . . 3 . . A 4 G H8 . 30698 2 3 . 1 . 1 5 5 C H1' H 1 5.539 0.002 . . . 3 . . A 5 C H1' . 30698 2 4 . 1 . 1 5 5 C H5 H 1 5.201 0.005 . . . 3 . . A 5 C H5 . 30698 2 5 . 1 . 1 5 5 C H6 H 1 7.452 0.003 . . . 4 . . A 5 C H6 . 30698 2 6 . 1 . 1 6 6 A H1' H 1 5.931 0.004 . . . 2 . . A 6 A H1' . 30698 2 7 . 1 . 1 7 7 G H1' H 1 5.795 0.002 . . . 2 . . A 7 G H1' . 30698 2 8 . 1 . 1 7 7 G H8 H 1 7.368 0.000 . . . 1 . . A 7 G H8 . 30698 2 9 . 1 . 1 8 8 U H5 H 1 4.997 0.002 . . . 2 . . A 8 U H5 . 30698 2 10 . 2 . 2 5 5 C H1' H 1 5.731 0.004 . . . 3 . . B 16 C H1' . 30698 2 11 . 2 . 2 5 5 C H2' H 1 4.345 0.003 . . . 3 . . B 16 C H2' . 30698 2 12 . 2 . 2 5 5 C H5 H 1 5.185 0.001 . . . 2 . . B 16 C H5 . 30698 2 13 . 2 . 2 5 5 C H6 H 1 7.540 0.004 . . . 2 . . B 16 C H6 . 30698 2 14 . 2 . 2 6 6 G H1' H 1 5.293 0.003 . . . 3 . . B 17 G H1' . 30698 2 15 . 2 . 2 6 6 G H8 H 1 7.276 0.001 . . . 3 . . B 17 G H8 . 30698 2 16 . 2 . 2 7 7 U H1' H 1 5.355 0.037 . . . 6 . . B 18 U H1' . 30698 2 17 . 2 . 2 7 7 U H2' H 1 4.067 0.004 . . . 4 . . B 18 U H2' . 30698 2 18 . 2 . 2 7 7 U H5 H 1 5.228 0.003 . . . 3 . . B 18 U H5 . 30698 2 19 . 2 . 2 7 7 U H6 H 1 7.739 0.002 . . . 4 . . B 18 U H6 . 30698 2 20 . 2 . 2 8 8 C H5 H 1 5.574 0.003 . . . 2 . . B 19 C H5 . 30698 2 21 . 2 . 2 8 8 C H6 H 1 7.976 0.003 . . . 5 . . B 19 C H6 . 30698 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 30698 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 'D2O 2D 1H-1H NOESY' . . . 30698 3 2 'H2O 2D 1H-1H NOESY' . . . 30698 3 3 'D2O 2D DQF-COSY' . . . 30698 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 C H41 H 1 7.216 0.003 . . . 3 . . A 1 C H41 . 30698 3 2 . 1 . 1 1 1 C H42 H 1 8.250 0.000 . . . 2 . . A 1 C H42 . 30698 3 3 . 1 . 1 2 2 C H41 H 1 6.891 0.010 . . . 2 . . A 2 C H41 . 30698 3 4 . 1 . 1 2 2 C H42 H 1 8.457 0.004 . . . 2 . . A 2 C H42 . 30698 3 5 . 1 . 1 3 3 G H1 H 1 12.444 0.011 . . . 3 . . A 3 G H1 . 30698 3 6 . 1 . 1 4 4 G H1 H 1 12.246 0.014 . . . 6 . . A 4 G H1 . 30698 3 7 . 1 . 1 5 5 C H41 H 1 6.787 0.003 . . . 2 . . A 5 C H41 . 30698 3 8 . 1 . 1 5 5 C H42 H 1 8.338 0.002 . . . 2 . . A 5 C H42 . 30698 3 9 . 1 . 1 7 7 G H1 H 1 12.747 0.003 . . . 2 . . A 7 G H1 . 30698 3 10 . 1 . 1 8 8 U H3 H 1 13.639 0.000 . . . 2 . . A 8 U H3 . 30698 3 11 . 1 . 1 9 9 G H1 H 1 12.611 0.000 . . . 1 . . A 9 G H1 . 30698 3 12 . 1 . 1 10 10 U H3 H 1 13.999 0.000 . . . 1 . . A 10 U H3 . 30698 3 13 . 2 . 2 1 1 C H41 H 1 7.092 0.002 . . . 2 . . B 12 C H41 . 30698 3 14 . 2 . 2 1 1 C H42 H 1 8.343 0.000 . . . 1 . . B 12 C H42 . 30698 3 15 . 2 . 2 3 3 C H41 H 1 6.864 0.001 . . . 2 . . B 14 C H41 . 30698 3 16 . 2 . 2 3 3 C H42 H 1 8.267 0.002 . . . 3 . . B 14 C H42 . 30698 3 17 . 2 . 2 5 5 C H41 H 1 6.845 0.041 . . . 3 . . B 16 C H41 . 30698 3 18 . 2 . 2 5 5 C H42 H 1 8.064 0.010 . . . 4 . . B 16 C H42 . 30698 3 19 . 2 . 2 6 6 G H1 H 1 13.013 0.008 . . . 5 . . B 17 G H1 . 30698 3 20 . 2 . 2 7 7 U H3 H 1 11.502 0.005 . . . 2 . . B 18 U H3 . 30698 3 21 . 2 . 2 8 8 C H41 H 1 6.683 0.006 . . . 5 . . B 19 C H41 . 30698 3 22 . 2 . 2 8 8 C H42 H 1 8.332 0.007 . . . 4 . . B 19 C H42 . 30698 3 23 . 2 . 2 10 10 G H1 H 1 13.400 0.001 . . . 2 . . B 21 G H1 . 30698 3 stop_ save_ save_assigned_chemical_shifts_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 30698 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 'D2O 2D 1H-1H NOESY' . . . 30698 4 2 'H2O 2D 1H-1H NOESY' . . . 30698 4 3 'D2O 2D DQF-COSY' . . . 30698 4 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 4 4 G H1 H 1 12.006 0.003 . . . 5 . . A 4 G H1 . 30698 4 2 . 1 . 1 5 5 C H41 H 1 6.828 0.000 . . . 1 . . A 5 C H41 . 30698 4 3 . 1 . 1 5 5 C H42 H 1 8.270 0.000 . . . 1 . . A 5 C H42 . 30698 4 4 . 1 . 1 7 7 G H1 H 1 11.872 0.007 . . . 3 . . A 7 G H1 . 30698 4 5 . 1 . 1 8 8 U H3 H 1 13.774 0.001 . . . 2 . . A 8 U H3 . 30698 4 6 . 2 . 2 6 6 G H1 H 1 12.172 0.017 . . . 3 . . B 17 G H1 . 30698 4 7 . 2 . 2 7 7 U H3 H 1 11.199 0.010 . . . 2 . . B 18 U H3 . 30698 4 stop_ save_