data_30699 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30699 _Entry.Title ; Solution Structure of the Tau pre-mRNA Exon 10 Splicing Regulatory Element Bound to MQC ; _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' 30699 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. . . 30699 2 M. Fountain M. A. . . 30699 3 M. Disney M. D. . . 30699 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'A-form tau RNA hairpin' . 30699 'Adenine bulge' . 30699 RNA . 30699 'RNA complex' . 30699 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 30699 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 153 30699 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 . 30699 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6VA3 . 30699 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30699 _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. . . 30699 1 2 Peiyuan Zhang P. . . . 30699 1 3 Masahito Abe M. . . . 30699 1 4 Haruo Aikawa H. . . . 30699 1 5 Liying Zhang L. . . . 30699 1 6 Alexander Frank A. J. . . 30699 1 7 Timothy Zembryski T. . . . 30699 1 8 Christopher Hubbs C. . . . 30699 1 9 HaJeung Park H. . . . 30699 1 10 Jane Withka J. . . . 30699 1 11 Claire Steppan C. . . . 30699 1 12 Lucy Rogers L. . . . 30699 1 13 Shawn Cabral S. . . . 30699 1 14 Martin Pettersson M. . . . 30699 1 15 Travis Wager T. T. . . 30699 1 16 Matthew Fountain M. A. . . 30699 1 17 Gavin Rumbaugh G. . . . 30699 1 18 Jessica Childs-Disney J. L. . . 30699 1 19 Matthew Disney M. D. . . 30699 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30699 _Assembly.ID 1 _Assembly.Name 'Tau pre-mRNA Exon 10 Splicing Regulatory Element Bound to MQC' _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 . . . . . . 30699 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30699 1 3 entity_3 3 $entity_MQC C A no . . . . . . 30699 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30699 _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 . 30699 1 2 . C . 30699 1 3 . G . 30699 1 4 . G . 30699 1 5 . C . 30699 1 6 . A . 30699 1 7 . G . 30699 1 8 . U . 30699 1 9 . G . 30699 1 10 . U . 30699 1 11 . G . 30699 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 30699 1 . C 2 2 30699 1 . G 3 3 30699 1 . G 4 4 30699 1 . C 5 5 30699 1 . A 6 6 30699 1 . G 7 7 30699 1 . U 8 8 30699 1 . G 9 9 30699 1 . U 10 10 30699 1 . G 11 11 30699 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30699 _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 . 30699 2 2 . A . 30699 2 3 . C . 30699 2 4 . A . 30699 2 5 . C . 30699 2 6 . G . 30699 2 7 . U . 30699 2 8 . C . 30699 2 9 . G . 30699 2 10 . G . 30699 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 30699 2 . A 2 2 30699 2 . C 3 3 30699 2 . A 4 4 30699 2 . C 5 5 30699 2 . G 6 6 30699 2 . U 7 7 30699 2 . C 8 8 30699 2 . G 9 9 30699 2 . G 10 10 30699 2 stop_ save_ save_entity_MQC _Entity.Sf_category entity _Entity.Sf_framecode entity_MQC _Entity.Entry_ID 30699 _Entity.ID 3 _Entity.BMRB_code MQC _Entity.Name entity_MQC _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 MQC _Entity.Nonpolymer_comp_label $chem_comp_MQC _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 306.362 _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 4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide BMRB 30699 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide BMRB 30699 3 MQC 'Three letter code' 30699 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 MQC $chem_comp_MQC 30699 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 30699 _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 . . . . . . . . . . . . . 30699 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30699 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 30699 _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' . . . . . . . . . . . . . . . . 30699 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30699 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MQC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MQC _Chem_comp.Entry_ID 30699 _Chem_comp.ID MQC _Chem_comp.Provenance PDB _Chem_comp.Name 4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MQC _Chem_comp.PDB_code MQC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2019-12-17 _Chem_comp.Modified_date 2019-12-17 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MQC _Chem_comp.Number_atoms_all 41 _Chem_comp.Number_atoms_nh 23 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C18H18N4O/c1-11-8-17(22-13-4-3-5-14(10-13)23-2)15-9-12(18(19)20)6-7-16(15)21-11/h3-10H,1-2H3,(H3,19,20)(H,21,22) _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 'C18 H18 N4 O' _Chem_comp.Formula_weight 306.362 _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 6VA3 _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 COc1cccc(Nc2cc(C)nc3ccc(cc23)C(N)=N)c1 SMILES CACTVS 3.385 30699 MQC COc1cccc(Nc2cc(C)nc3ccc(cc23)C(N)=N)c1 SMILES_CANONICAL CACTVS 3.385 30699 MQC Cc1cc(c2cc(ccc2n1)C(=N)N)Nc3cccc(c3)OC SMILES 'OpenEye OEToolkits' 2.0.7 30699 MQC FPVZIQCHGNLJIP-UHFFFAOYSA-N InChIKey InChI 1.03 30699 MQC InChI=1S/C18H18N4O/c1-11-8-17(22-13-4-3-5-14(10-13)23-2)15-9-12(18(19)20)6-7-16(15)21-11/h3-10H,1-2H3,(H3,19,20)(H,21,22) InChI InChI 1.03 30699 MQC N=C(/N)c2cc1c(cc(nc1cc2)C)Nc3cccc(c3)OC SMILES ACDLabs 12.01 30699 MQC [H]/N=C(\c1ccc2c(c1)c(cc(n2)C)Nc3cccc(c3)OC)/N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 30699 MQC 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 4-[(3-methoxyphenyl)amino]-2-methyl-quinoline-6-carboximidamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 30699 MQC 4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide 'SYSTEMATIC NAME' ACDLabs 12.01 30699 MQC 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 . . . . 1.870 . -15.204 . -11.297 . 4.111 2.877 0.299 1 . 30699 MQC C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 0.938 . -14.179 . -11.126 . 4.599 1.669 0.337 2 . 30699 MQC N4 N4 N4 N2 . N . . N 0 . . . 1 no no . . . . 0.808 . -13.543 . -9.901 . 5.952 1.477 0.515 3 . 30699 MQC C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 0.114 . -13.731 . -12.290 . 3.699 0.504 0.189 4 . 30699 MQC C18 C18 C18 C3 . C . . N 0 . . . 1 yes no . . . . -0.894 . -12.749 . -12.132 . 2.339 0.701 0.011 5 . 30699 MQC C17 C17 C17 C4 . C . . N 0 . . . 1 yes no . . . . -1.679 . -12.320 . -13.229 . 1.497 -0.406 -0.128 6 . 30699 MQC C3 C3 C3 C5 . C . . N 0 . . . 1 yes no . . . . 0.311 . -14.283 . -13.572 . 4.229 -0.796 0.225 7 . 30699 MQC C4 C4 C4 C6 . C . . N 0 . . . 1 yes no . . . . -0.474 . -13.881 . -14.663 . 3.425 -1.882 0.085 8 . 30699 MQC C5 C5 C5 C7 . C . . N 0 . . . 1 yes no . . . . -1.454 . -12.902 . -14.498 . 2.039 -1.714 -0.086 9 . 30699 MQC N2 N2 N2 N3 . N . . N 0 . . . 1 yes no . . . . -2.203 . -12.525 . -15.602 . 1.234 -2.774 -0.224 10 . 30699 MQC C6 C6 C6 C8 . C . . N 0 . . . 1 yes no . . . . -3.130 . -11.501 . -15.475 . -0.063 -2.640 -0.385 11 . 30699 MQC C7 C7 C7 C9 . C . . N 0 . . . 1 no no . . . . -3.773 . -10.982 . -16.749 . -0.912 -3.876 -0.535 12 . 30699 MQC C8 C8 C8 C10 . C . . N 0 . . . 1 yes no . . . . -3.405 . -10.931 . -14.216 . -0.673 -1.395 -0.420 13 . 30699 MQC C9 C9 C9 C11 . C . . N 0 . . . 1 yes no . . . . -2.683 . -11.338 . -13.074 . 0.101 -0.249 -0.313 14 . 30699 MQC N3 N3 N3 N4 . N . . N 0 . . . 1 no no . . . . -2.897 . -10.728 . -11.838 . -0.476 1.011 -0.361 15 . 30699 MQC C10 C10 C10 C12 . C . . N 0 . . . 1 yes no . . . . -4.066 . -10.266 . -11.226 . -1.867 1.142 -0.363 16 . 30699 MQC C16 C16 C16 C13 . C . . N 0 . . . 1 yes no . . . . -5.338 . -10.724 . -11.622 . -2.641 0.347 0.471 17 . 30699 MQC C11 C11 C11 C14 . C . . N 0 . . . 1 yes no . . . . -3.958 . -9.376 . -10.142 . -2.478 2.073 -1.195 18 . 30699 MQC C12 C12 C12 C15 . C . . N 0 . . . 1 yes no . . . . -5.108 . -8.942 . -9.459 . -3.853 2.203 -1.196 19 . 30699 MQC C13 C13 C13 C16 . C . . N 0 . . . 1 yes no . . . . -6.368 . -9.390 . -9.861 . -4.625 1.408 -0.370 20 . 30699 MQC C14 C14 C14 C17 . C . . N 0 . . . 1 yes no . . . . -6.486 . -10.281 . -10.942 . -4.021 0.481 0.467 21 . 30699 MQC O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -7.710 . -10.781 . -11.333 . -4.782 -0.297 1.282 22 . 30699 MQC C15 C15 C15 C18 . C . . N 0 . . . 1 no no . . . . -8.748 . -9.904 . -11.786 . -6.197 -0.106 1.225 23 . 30699 MQC H11 H11 H11 H1 . H . . N 0 . . . 1 no no . . . . 2.384 . -15.387 . -10.459 . 4.701 3.641 0.396 24 . 30699 MQC H10 H10 H10 H2 . H . . N 0 . . . 1 no no . . . . 1.384 . -13.818 . -9.131 . 6.542 2.241 0.612 25 . 30699 MQC H9 H9 H9 H3 . H . . N 0 . . . 1 no no . . . . 0.138 . -12.810 . -9.787 . 6.315 0.578 0.543 26 . 30699 MQC H1 H1 H1 H4 . H . . N 0 . . . 1 no no . . . . -1.067 . -12.319 . -11.156 . 1.934 1.701 -0.020 27 . 30699 MQC H2 H2 H2 H5 . H . . N 0 . . . 1 no no . . . . 1.079 . -15.028 . -13.717 . 5.292 -0.935 0.364 28 . 30699 MQC H3 H3 H3 H6 . H . . N 0 . . . 1 no no . . . . -0.319 . -14.330 . -15.633 . 3.848 -2.875 0.119 29 . 30699 MQC H15 H15 H15 H7 . H . . N 0 . . . 1 no no . . . . -3.375 . -11.535 . -17.613 . -1.247 -4.208 0.448 30 . 30699 MQC H17 H17 H17 H8 . H . . N 0 . . . 1 no no . . . . -4.862 . -11.123 . -16.694 . -1.779 -3.648 -1.156 31 . 30699 MQC H16 H16 H16 H9 . H . . N 0 . . . 1 no no . . . . -3.547 . -9.912 . -16.864 . -0.326 -4.665 -1.005 32 . 30699 MQC H4 H4 H4 H10 . H . . N 0 . . . 1 no no . . . . -4.173 . -10.178 . -14.125 . -1.742 -1.317 -0.554 33 . 30699 MQC H14 H14 H14 H11 . H . . N 0 . . . 1 no no . . . . -2.068 . -10.598 . -11.294 . 0.085 1.801 -0.394 34 . 30699 MQC H5 H5 H5 H12 . H . . N 0 . . . 1 no no . . . . -5.431 . -11.415 . -12.447 . -2.170 -0.375 1.122 35 . 30699 MQC H8 H8 H8 H13 . H . . N 0 . . . 1 no no . . . . -2.985 . -9.024 . -9.832 . -1.876 2.696 -1.840 36 . 30699 MQC H7 H7 H7 H14 . H . . N 0 . . . 1 no no . . . . -5.017 . -8.263 . -8.624 . -4.325 2.927 -1.843 37 . 30699 MQC H6 H6 H6 H15 . H . . N 0 . . . 1 no no . . . . -7.252 . -9.052 . -9.341 . -5.700 1.512 -0.373 38 . 30699 MQC H18 H18 H18 H16 . H . . N 0 . . . 1 no no . . . . -9.638 . -10.494 . -12.049 . -6.436 0.923 1.495 39 . 30699 MQC H20 H20 H20 H17 . H . . N 0 . . . 1 no no . . . . -9.003 . -9.193 . -10.986 . -6.551 -0.307 0.214 40 . 30699 MQC H19 H19 H19 H18 . H . . N 0 . . . 1 no no . . . . -8.400 . -9.351 . -12.671 . -6.684 -0.787 1.923 41 . 30699 MQC 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 C7 C6 no N 1 . 30699 MQC 2 . DOUB N2 C6 yes N 2 . 30699 MQC 3 . SING N2 C5 yes N 3 . 30699 MQC 4 . SING C6 C8 yes N 4 . 30699 MQC 5 . DOUB C4 C5 yes N 5 . 30699 MQC 6 . SING C4 C3 yes N 6 . 30699 MQC 7 . SING C5 C17 yes N 7 . 30699 MQC 8 . DOUB C8 C9 yes N 8 . 30699 MQC 9 . DOUB C3 C2 yes N 9 . 30699 MQC 10 . SING C17 C9 yes N 10 . 30699 MQC 11 . DOUB C17 C18 yes N 11 . 30699 MQC 12 . SING C9 N3 no N 12 . 30699 MQC 13 . SING C2 C18 yes N 13 . 30699 MQC 14 . SING C2 C1 no N 14 . 30699 MQC 15 . SING N3 C10 no N 15 . 30699 MQC 16 . SING C15 O1 no N 16 . 30699 MQC 17 . DOUB C16 C10 yes N 17 . 30699 MQC 18 . SING C16 C14 yes N 18 . 30699 MQC 19 . SING O1 C14 no N 19 . 30699 MQC 20 . DOUB N1 C1 no N 20 . 30699 MQC 21 . SING C10 C11 yes N 21 . 30699 MQC 22 . SING C1 N4 no N 22 . 30699 MQC 23 . DOUB C14 C13 yes N 23 . 30699 MQC 24 . DOUB C11 C12 yes N 24 . 30699 MQC 25 . SING C13 C12 yes N 25 . 30699 MQC 26 . SING N1 H11 no N 26 . 30699 MQC 27 . SING N4 H10 no N 27 . 30699 MQC 28 . SING N4 H9 no N 28 . 30699 MQC 29 . SING C18 H1 no N 29 . 30699 MQC 30 . SING C3 H2 no N 30 . 30699 MQC 31 . SING C4 H3 no N 31 . 30699 MQC 32 . SING C7 H15 no N 32 . 30699 MQC 33 . SING C7 H17 no N 33 . 30699 MQC 34 . SING C7 H16 no N 34 . 30699 MQC 35 . SING C8 H4 no N 35 . 30699 MQC 36 . SING N3 H14 no N 36 . 30699 MQC 37 . SING C16 H5 no N 37 . 30699 MQC 38 . SING C11 H8 no N 38 . 30699 MQC 39 . SING C12 H7 no N 39 . 30699 MQC 40 . SING C13 H6 no N 40 . 30699 MQC 41 . SING C15 H18 no N 41 . 30699 MQC 42 . SING C15 H20 no N 42 . 30699 MQC 43 . SING C15 H19 no N 43 . 30699 MQC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30699 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM WT Tau RNA, 0.6 mM MQC, 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 . . 0.4 . . mM . . . . 30699 1 2 'WT Tau RNA' 'natural abundance' . . 2 $entity_2 . . 0.4 . . mM . . . . 30699 1 3 MQC 'natural abundance' . . 3 $entity_MQC . . 0.6 . . mM . . . . 30699 1 4 KH2PO4/K2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 30699 1 5 EDTA 'natural abundance' . . . . . . 0.05 . . mM . . . . 30699 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30699 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM WT Tau RNA, 0.6 mM MQC, 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 . . 0.4 . . mM . . . . 30699 2 2 'WT Tau RNA' 'natural abundance' . . 2 $entity_2 . . 0.4 . . mM . . . . 30699 2 3 MQC 'natural abundance' . . 3 $entity_MQC . . 0.6 . . mM . . . . 30699 2 4 KH2PO4/K2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 30699 2 5 EDTA 'natural abundance' . . . . . . 0.05 . . mM . . . . 30699 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 30699 _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 30699 1 pH 6.0 . pH 30699 1 pressure 1 . atm 30699 1 temperature 308 . K 30699 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 30699 _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 30699 2 pH 6.0 . pH 30699 2 pressure 1 . atm 30699 2 temperature 278 . K 30699 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30699 _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' . . 30699 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30699 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30699 _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' . . 30699 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30699 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30699 _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 . . 30699 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30699 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30699 _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' . . 30699 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30699 4 . 'structure calculation' 30699 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 30699 _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_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30699 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 30699 _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 . . . 30699 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 850 . . . 30699 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 30699 _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 . . . . . . . . . . . . . . . . 30699 1 2 'H2O 2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30699 1 3 'D2O 2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30699 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 30699 _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 . . . . . 30699 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 30699 _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' . . . 30699 1 2 'H2O 2D 1H-1H NOESY' . . . 30699 1 3 'D2O 2D DQF-COSY' . . . 30699 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 5.614 0.00 . . . . . . A 1 C H1' . 30699 1 2 . 1 . 1 1 1 C H2' H 1 4.466 0.00 . . . . . . A 1 C H2' . 30699 1 3 . 1 . 1 1 1 C H3' H 1 4.561 0.00 . . . . . . A 1 C H3' . 30699 1 4 . 1 . 1 1 1 C H4' H 1 4.404 0.00 . . . . . . A 1 C H4' . 30699 1 5 . 1 . 1 1 1 C H5 H 1 6.080 0.00 . . . . . . A 1 C H5 . 30699 1 6 . 1 . 1 1 1 C H5' H 1 3.982 0.00 . . . . . . A 1 C H5' . 30699 1 7 . 1 . 1 1 1 C H5'' H 1 4.144 0.00 . . . . . . A 1 C H5'' . 30699 1 8 . 1 . 1 1 1 C H6 H 1 8.195 0.00 . . . . . . A 1 C H6 . 30699 1 9 . 1 . 1 2 2 C H1' H 1 5.670 0.00 . . . . . . A 2 C H1' . 30699 1 10 . 1 . 1 2 2 C H2' H 1 4.641 0.00 . . . . . . A 2 C H2' . 30699 1 11 . 1 . 1 2 2 C H3' H 1 4.755 0.00 . . . . . . A 2 C H3' . 30699 1 12 . 1 . 1 2 2 C H5 H 1 5.672 0.00 . . . . . . A 2 C H5 . 30699 1 13 . 1 . 1 2 2 C H6 H 1 8.058 0.00 . . . . . . A 2 C H6 . 30699 1 14 . 1 . 1 3 3 G H1' H 1 5.812 0.00 . . . . . . A 3 G H1' . 30699 1 15 . 1 . 1 3 3 G H2' H 1 4.631 0.00 . . . . . . A 3 G H2' . 30699 1 16 . 1 . 1 3 3 G H3' H 1 4.553 0.00 . . . . . . A 3 G H3' . 30699 1 17 . 1 . 1 3 3 G H4' H 1 4.567 0.00 . . . . . . A 3 G H4' . 30699 1 18 . 1 . 1 3 3 G H8 H 1 7.722 0.00 . . . . . . A 3 G H8 . 30699 1 19 . 1 . 1 4 4 G H1' H 1 5.785 0.00 . . . . . . A 4 G H1' . 30699 1 20 . 1 . 1 4 4 G H2' H 1 4.594 0.00 . . . . . . A 4 G H2' . 30699 1 21 . 1 . 1 4 4 G H3' H 1 4.409 0.00 . . . . . . A 4 G H3' . 30699 1 22 . 1 . 1 4 4 G H4' H 1 4.514 0.00 . . . . . . A 4 G H4' . 30699 1 23 . 1 . 1 4 4 G H8 H 1 7.272 0.00 . . . . . . A 4 G H8 . 30699 1 24 . 1 . 1 5 5 C H1' H 1 5.671 0.00 . . . . . . A 5 C H1' . 30699 1 25 . 1 . 1 5 5 C H2' H 1 4.210 0.00 . . . . . . A 5 C H2' . 30699 1 26 . 1 . 1 5 5 C H3' H 1 4.497 0.00 . . . . . . A 5 C H3' . 30699 1 27 . 1 . 1 5 5 C H5 H 1 5.339 0.00 . . . . . . A 5 C H5 . 30699 1 28 . 1 . 1 5 5 C H6 H 1 7.521 0.00 . . . . . . A 5 C H6 . 30699 1 29 . 1 . 1 6 6 A H1' H 1 6.071 0.00 . . . . . . A 6 A H1' . 30699 1 30 . 1 . 1 6 6 A H2' H 1 4.526 0.00 . . . . . . A 6 A H2' . 30699 1 31 . 1 . 1 6 6 A H3' H 1 4.874 0.00 . . . . . . A 6 A H3' . 30699 1 32 . 1 . 1 6 6 A H4' H 1 4.246 0.00 . . . . . . A 6 A H4' . 30699 1 33 . 1 . 1 6 6 A H8 H 1 8.330 0.00 . . . . . . A 6 A H8 . 30699 1 34 . 1 . 1 7 7 G H1' H 1 5.700 0.00 . . . . . . A 7 G H1' . 30699 1 35 . 1 . 1 7 7 G H2' H 1 4.559 0.00 . . . . . . A 7 G H2' . 30699 1 36 . 1 . 1 7 7 G H3' H 1 4.420 0.00 . . . . . . A 7 G H3' . 30699 1 37 . 1 . 1 7 7 G H8 H 1 7.808 0.00 . . . . . . A 7 G H8 . 30699 1 38 . 1 . 1 8 8 U H1' H 1 5.649 0.00 . . . . . . A 8 U H1' . 30699 1 39 . 1 . 1 8 8 U H2' H 1 4.564 0.00 . . . . . . A 8 U H2' . 30699 1 40 . 1 . 1 8 8 U H3' H 1 4.603 0.00 . . . . . . A 8 U H3' . 30699 1 41 . 1 . 1 8 8 U H5 H 1 5.112 0.00 . . . . . . A 8 U H5 . 30699 1 42 . 1 . 1 8 8 U H6 H 1 7.843 0.00 . . . . . . A 8 U H6 . 30699 1 43 . 1 . 1 9 9 G H1' H 1 5.859 0.00 . . . . . . A 9 G H1' . 30699 1 44 . 1 . 1 9 9 G H2' H 1 4.495 0.00 . . . . . . A 9 G H2' . 30699 1 45 . 1 . 1 9 9 G H3' H 1 4.605 0.01 . . . . . . A 9 G H3' . 30699 1 46 . 1 . 1 9 9 G H4' H 1 4.544 0.00 . . . . . . A 9 G H4' . 30699 1 47 . 1 . 1 9 9 G H5' H 1 4.205 0.00 . . . . . . A 9 G H5' . 30699 1 48 . 1 . 1 9 9 G H8 H 1 7.763 0.01 . . . . . . A 9 G H8 . 30699 1 49 . 1 . 1 10 10 U H1' H 1 5.514 0.00 . . . . . . A 10 U H1' . 30699 1 50 . 1 . 1 10 10 U H2' H 1 4.335 0.00 . . . . . . A 10 U H2' . 30699 1 51 . 1 . 1 10 10 U H3' H 1 4.524 0.00 . . . . . . A 10 U H3' . 30699 1 52 . 1 . 1 10 10 U H4' H 1 4.427 0.00 . . . . . . A 10 U H4' . 30699 1 53 . 1 . 1 10 10 U H5 H 1 5.186 0.00 . . . . . . A 10 U H5 . 30699 1 54 . 1 . 1 10 10 U H6 H 1 7.714 0.00 . . . . . . A 10 U H6 . 30699 1 55 . 1 . 1 11 11 G H1' H 1 5.890 0.00 . . . . . . A 11 G H1' . 30699 1 56 . 1 . 1 11 11 G H2' H 1 4.074 0.00 . . . . . . A 11 G H2' . 30699 1 57 . 1 . 1 11 11 G H3' H 1 4.331 0.00 . . . . . . A 11 G H3' . 30699 1 58 . 1 . 1 11 11 G H4' H 1 4.254 0.00 . . . . . . A 11 G H4' . 30699 1 59 . 1 . 1 11 11 G H8 H 1 7.724 0.00 . . . . . . A 11 G H8 . 30699 1 60 . 2 . 2 1 1 C H1' H 1 5.551 0.00 . . . . . . B 12 C H1' . 30699 1 61 . 2 . 2 1 1 C H2' H 1 4.519 0.00 . . . . . . B 12 C H2' . 30699 1 62 . 2 . 2 1 1 C H3' H 1 4.625 0.00 . . . . . . B 12 C H3' . 30699 1 63 . 2 . 2 1 1 C H4' H 1 4.392 0.00 . . . . . . B 12 C H4' . 30699 1 64 . 2 . 2 1 1 C H5 H 1 5.994 0.00 . . . . . . B 12 C H5 . 30699 1 65 . 2 . 2 1 1 C H5' H 1 3.973 0.00 . . . . . . B 12 C H5' . 30699 1 66 . 2 . 2 1 1 C H5'' H 1 4.101 0.00 . . . . . . B 12 C H5'' . 30699 1 67 . 2 . 2 1 1 C H6 H 1 8.120 0.00 . . . . . . B 12 C H6 . 30699 1 68 . 2 . 2 2 2 A H1' H 1 6.017 0.00 . . . . . . B 13 A H1' . 30699 1 69 . 2 . 2 2 2 A H2 H 1 7.594 0.00 . . . . . . B 13 A H2 . 30699 1 70 . 2 . 2 2 2 A H2' H 1 4.575 0.00 . . . . . . B 13 A H2' . 30699 1 71 . 2 . 2 2 2 A H3' H 1 4.879 0.00 . . . . . . B 13 A H3' . 30699 1 72 . 2 . 2 2 2 A H8 H 1 8.337 0.00 . . . . . . B 13 A H8 . 30699 1 73 . 2 . 2 3 3 C H1' H 1 5.480 0.00 . . . . . . B 14 C H1' . 30699 1 74 . 2 . 2 3 3 C H2' H 1 4.311 0.00 . . . . . . B 14 C H2' . 30699 1 75 . 2 . 2 3 3 C H3' H 1 4.577 0.00 . . . . . . B 14 C H3' . 30699 1 76 . 2 . 2 3 3 C H4' H 1 4.465 0.00 . . . . . . B 14 C H4' . 30699 1 77 . 2 . 2 3 3 C H5 H 1 5.287 0.00 . . . . . . B 14 C H5 . 30699 1 78 . 2 . 2 3 3 C H5' H 1 4.184 0.00 . . . . . . B 14 C H5' . 30699 1 79 . 2 . 2 3 3 C H6 H 1 7.697 0.00 . . . . . . B 14 C H6 . 30699 1 80 . 2 . 2 4 4 A H1' H 1 5.971 0.00 . . . . . . B 15 A H1' . 30699 1 81 . 2 . 2 4 4 A H2 H 1 7.481 0.00 . . . . . . B 15 A H2 . 30699 1 82 . 2 . 2 4 4 A H2' H 1 4.517 0.00 . . . . . . B 15 A H2' . 30699 1 83 . 2 . 2 4 4 A H3' H 1 4.740 0.00 . . . . . . B 15 A H3' . 30699 1 84 . 2 . 2 4 4 A H4' H 1 4.191 0.00 . . . . . . B 15 A H4' . 30699 1 85 . 2 . 2 4 4 A H8 H 1 8.074 0.00 . . . . . . B 15 A H8 . 30699 1 86 . 2 . 2 5 5 C H1' H 1 5.497 0.00 . . . . . . B 16 C H1' . 30699 1 87 . 2 . 2 5 5 C H2' H 1 4.326 0.00 . . . . . . B 16 C H2' . 30699 1 88 . 2 . 2 5 5 C H3' H 1 4.454 0.00 . . . . . . B 16 C H3' . 30699 1 89 . 2 . 2 5 5 C H4' H 1 4.431 0.00 . . . . . . B 16 C H4' . 30699 1 90 . 2 . 2 5 5 C H5 H 1 5.304 0.00 . . . . . . B 16 C H5 . 30699 1 91 . 2 . 2 5 5 C H6 H 1 7.411 0.00 . . . . . . B 16 C H6 . 30699 1 92 . 2 . 2 6 6 G H1' H 1 5.683 0.00 . . . . . . B 17 G H1' . 30699 1 93 . 2 . 2 6 6 G H2' H 1 4.626 0.00 . . . . . . B 17 G H2' . 30699 1 94 . 2 . 2 6 6 G H3' H 1 4.506 0.00 . . . . . . B 17 G H3' . 30699 1 95 . 2 . 2 6 6 G H4' H 1 4.436 0.00 . . . . . . B 17 G H4' . 30699 1 96 . 2 . 2 6 6 G H8 H 1 7.617 0.00 . . . . . . B 17 G H8 . 30699 1 97 . 2 . 2 7 7 U H1' H 1 5.445 0.00 . . . . . . B 18 U H1' . 30699 1 98 . 2 . 2 7 7 U H2' H 1 4.113 0.00 . . . . . . B 18 U H2' . 30699 1 99 . 2 . 2 7 7 U H3' H 1 4.572 0.03 . . . . . . B 18 U H3' . 30699 1 100 . 2 . 2 7 7 U H4' H 1 4.408 0.00 . . . . . . B 18 U H4' . 30699 1 101 . 2 . 2 7 7 U H5 H 1 5.506 0.00 . . . . . . B 18 U H5 . 30699 1 102 . 2 . 2 7 7 U H6 H 1 7.899 0.00 . . . . . . B 18 U H6 . 30699 1 103 . 2 . 2 8 8 C H1' H 1 5.654 0.00 . . . . . . B 19 C H1' . 30699 1 104 . 2 . 2 8 8 C H2' H 1 4.550 0.00 . . . . . . B 19 C H2' . 30699 1 105 . 2 . 2 8 8 C H3' H 1 4.559 0.00 . . . . . . B 19 C H3' . 30699 1 106 . 2 . 2 8 8 C H5 H 1 5.629 0.00 . . . . . . B 19 C H5 . 30699 1 107 . 2 . 2 8 8 C H6 H 1 8.014 0.00 . . . . . . B 19 C H6 . 30699 1 108 . 2 . 2 9 9 G H1' H 1 5.661 0.00 . . . . . . B 20 G H1' . 30699 1 109 . 2 . 2 9 9 G H2' H 1 4.542 0.00 . . . . . . B 20 G H2' . 30699 1 110 . 2 . 2 9 9 G H3' H 1 4.499 0.00 . . . . . . B 20 G H3' . 30699 1 111 . 2 . 2 9 9 G H4' H 1 4.446 0.00 . . . . . . B 20 G H4' . 30699 1 112 . 2 . 2 9 9 G H5' H 1 4.132 0.00 . . . . . . B 20 G H5' . 30699 1 113 . 2 . 2 9 9 G H8 H 1 7.492 0.00 . . . . . . B 20 G H8 . 30699 1 114 . 2 . 2 10 10 G H1' H 1 5.854 0.00 . . . . . . B 21 G H1' . 30699 1 115 . 2 . 2 10 10 G H2' H 1 4.041 0.00 . . . . . . B 21 G H2' . 30699 1 116 . 2 . 2 10 10 G H3' H 1 4.240 0.00 . . . . . . B 21 G H3' . 30699 1 117 . 2 . 2 10 10 G H8 H 1 7.373 0.00 . . . . . . B 21 G H8 . 30699 1 118 . 3 . 3 1 1 MQC H18 H 1 3.830 0.00 . . . . . . A 101 MQC H18 . 30699 1 119 . 3 . 3 1 1 MQC H19 H 1 3.830 0.00 . . . . . . A 101 MQC H19 . 30699 1 120 . 3 . 3 1 1 MQC H20 H 1 3.830 0.00 . . . . . . A 101 MQC H20 . 30699 1 121 . 3 . 3 1 1 MQC H15 H 1 2.483 0.00 . . . . . . A 101 MQC H15 . 30699 1 122 . 3 . 3 1 1 MQC H16 H 1 2.483 0.00 . . . . . . A 101 MQC H16 . 30699 1 123 . 3 . 3 1 1 MQC H17 H 1 2.483 0.00 . . . . . . A 101 MQC H17 . 30699 1 124 . 3 . 3 1 1 MQC H1 H 1 8.726 0.00 . . . . . . A 101 MQC H1 . 30699 1 125 . 3 . 3 1 1 MQC H2 H 1 8.055 0.00 . . . . . . A 101 MQC H2 . 30699 1 126 . 3 . 3 1 1 MQC H3 H 1 7.761 0.00 . . . . . . A 101 MQC H3 . 30699 1 127 . 3 . 3 1 1 MQC H4 H 1 6.752 0.00 . . . . . . A 101 MQC H4 . 30699 1 128 . 3 . 3 1 1 MQC H5 H 1 6.919 0.00 . . . . . . A 101 MQC H5 . 30699 1 129 . 3 . 3 1 1 MQC H6 H 1 6.919 0.00 . . . . . . A 101 MQC H6 . 30699 1 130 . 3 . 3 1 1 MQC H7 H 1 7.403 0.00 . . . . . . A 101 MQC H7 . 30699 1 131 . 3 . 3 1 1 MQC H8 H 1 6.919 0.00 . . . . . . A 101 MQC H8 . 30699 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 30699 _Assigned_chem_shift_list.ID 2 _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' . . . 30699 2 2 'H2O 2D 1H-1H NOESY' . . . 30699 2 3 'D2O 2D DQF-COSY' . . . 30699 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 1 1 C H41 H 1 8.205 . . . . . . . A 1 C H41 . 30699 2 2 . 1 . 1 1 1 C H42 H 1 7.217 . . . . . . . A 1 C H42 . 30699 2 3 . 1 . 1 2 2 C H41 H 1 8.444 . . . . . . . A 2 C H41 . 30699 2 4 . 1 . 1 2 2 C H42 H 1 6.946 . . . . . . . A 2 C H42 . 30699 2 5 . 1 . 1 3 3 G H1 H 1 12.48 . . . . . . . A 3 G H1 . 30699 2 6 . 1 . 1 4 4 G H1 H 1 11.52 . . . . . . . A 4 G H1 . 30699 2 7 . 1 . 1 5 5 C H41 H 1 8.359 . . . . . . . A 5 C H41 . 30699 2 8 . 1 . 1 5 5 C H42 H 1 6.798 . . . . . . . A 5 C H42 . 30699 2 9 . 1 . 1 7 7 G H1 H 1 12.75 . . . . . . . A 7 G H1 . 30699 2 10 . 1 . 1 8 8 U H3 H 1 13.70 . . . . . . . A 8 U H3 . 30699 2 11 . 1 . 1 9 9 G H1 H 1 12.57 . . . . . . . A 9 G H1 . 30699 2 12 . 1 . 1 10 10 U H3 H 1 14.04 . . . . . . . A 10 U H3 . 30699 2 13 . 2 . 2 3 3 C H41 H 1 8.263 . . . . . . . B 14 C H41 . 30699 2 14 . 2 . 2 3 3 C H42 H 1 6.861 . . . . . . . B 14 C H42 . 30699 2 15 . 2 . 2 5 5 C H41 H 1 8.059 . . . . . . . B 16 C H41 . 30699 2 16 . 2 . 2 5 5 C H42 H 1 6.846 . . . . . . . B 16 C H42 . 30699 2 17 . 2 . 2 6 6 G H1 H 1 13.00 . . . . . . . B 17 G H1 . 30699 2 18 . 2 . 2 7 7 U H3 H 1 12.15 . . . . . . . B 18 U H3 . 30699 2 19 . 2 . 2 8 8 C H41 H 1 8.360 . . . . . . . B 19 C H41 . 30699 2 20 . 2 . 2 8 8 C H42 H 1 6.689 . . . . . . . B 19 C H42 . 30699 2 21 . 2 . 2 9 9 G H1 H 1 12.71 . . . . . . . B 20 G H1 . 30699 2 22 . 2 . 2 10 10 G H1 H 1 13.37 . . . . . . . B 21 G H1 . 30699 2 stop_ save_