data_30700 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30700 _Entry.Title ; Solution Structure of the Tau pre-mRNA Exon 10 Splicing Regulatory Element Bound to MIP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-12-16 _Entry.Accession_date 2019-12-16 _Entry.Last_release_date 2020-01-07 _Entry.Original_release_date 2020-01-07 _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' 30700 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. . . 30700 2 M. Fountain M. A. . . 30700 3 M. Disney M. D. . . 30700 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'A-form tau RNA hairpin' . 30700 'Adenine bulge' . 30700 MIP . 30700 RNA . 30700 'RNA complex' . 30700 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 30700 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 126 30700 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 . 30700 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6VA4 . 30700 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30700 _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. . . 30700 1 2 Peiyuan Zhang P. . . . 30700 1 3 Masahito Abe M. . . . 30700 1 4 Haruo Aikawa H. . . . 30700 1 5 Liying Zhang L. . . . 30700 1 6 Alexander Frank A. J. . . 30700 1 7 Timothy Zembryski T. . . . 30700 1 8 Christopher Hubbs C. . . . 30700 1 9 HaJeung Park H. . . . 30700 1 10 Jane Withka J. . . . 30700 1 11 Claire Steppan C. . . . 30700 1 12 Lucy Rogers L. . . . 30700 1 13 Shawn Cabral S. . . . 30700 1 14 Martin Pettersson M. . . . 30700 1 15 Travis Wager T. T. . . 30700 1 16 Matthew Fountain M. A. . . 30700 1 17 Gavin Rumbaugh G. . . . 30700 1 18 Jessica Childs-Disney J. L. . . 30700 1 19 Matthew Disney M. D. . . 30700 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30700 _Assembly.ID 1 _Assembly.Name 'Tau pre-mRNA Exon 10 Splicing Regulatory Element Bound to MIP' _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 . . . . . . 30700 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30700 1 3 entity_3 3 $entity_QSY C B no . . . . . . 30700 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30700 _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 . 30700 1 2 . C . 30700 1 3 . G . 30700 1 4 . G . 30700 1 5 . C . 30700 1 6 . A . 30700 1 7 . G . 30700 1 8 . U . 30700 1 9 . G . 30700 1 10 . U . 30700 1 11 . G . 30700 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 30700 1 . C 2 2 30700 1 . G 3 3 30700 1 . G 4 4 30700 1 . C 5 5 30700 1 . A 6 6 30700 1 . G 7 7 30700 1 . U 8 8 30700 1 . G 9 9 30700 1 . U 10 10 30700 1 . G 11 11 30700 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30700 _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 . 30700 2 2 . A . 30700 2 3 . C . 30700 2 4 . A . 30700 2 5 . C . 30700 2 6 . G . 30700 2 7 . U . 30700 2 8 . C . 30700 2 9 . G . 30700 2 10 . G . 30700 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 30700 2 . A 2 2 30700 2 . C 3 3 30700 2 . A 4 4 30700 2 . C 5 5 30700 2 . G 6 6 30700 2 . U 7 7 30700 2 . C 8 8 30700 2 . G 9 9 30700 2 . G 10 10 30700 2 stop_ save_ save_entity_QSY _Entity.Sf_category entity _Entity.Sf_framecode entity_QSY _Entity.Entry_ID 30700 _Entity.ID 3 _Entity.BMRB_code QSY _Entity.Name entity_QSY _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 QSY _Entity.Nonpolymer_comp_label $chem_comp_QSY _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 368.473 _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 3-{3-[cyclohexyl(methyl)amino]propyl}-8-methoxy-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one BMRB 30700 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 3-{3-[cyclohexyl(methyl)amino]propyl}-8-methoxy-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one BMRB 30700 3 QSY 'Three letter code' 30700 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 QSY $chem_comp_QSY 30700 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 30700 _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 . . . . . . . . . . . . . 30700 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30700 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 30700 _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' . . . . . . . . . . . . . . . . 30700 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30700 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_QSY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_QSY _Chem_comp.Entry_ID 30700 _Chem_comp.ID QSY _Chem_comp.Provenance PDB _Chem_comp.Name N-[3-(8-methoxy-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-3-yl)propyl]-N-methylcyclohexanaminium _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code QSY _Chem_comp.PDB_code QSY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-01-08 _Chem_comp.Modified_date 2020-01-08 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code QSY _Chem_comp.Number_atoms_all 56 _Chem_comp.Number_atoms_nh 27 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C21H28N4O2/c1-24(15-7-4-3-5-8-15)11-6-12-25-14-22-19-17-13-16(27-2)9-10-18(17)23-20(19)21(25)26/h9-10,13-15,23H,3-8,11-12H2,1-2H3/p+1 ; _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H29 N4 O2' _Chem_comp.Formula_weight 369.481 _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 6VA4 _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 COc1ccc2[nH]c3C(=O)N(CCC[NH+](C)C4CCCCC4)C=Nc3c2c1 SMILES CACTVS 3.385 30700 QSY COc1ccc2[nH]c3C(=O)N(CCC[NH+](C)C4CCCCC4)C=Nc3c2c1 SMILES_CANONICAL CACTVS 3.385 30700 QSY C[NH+](CCCN1C=Nc2c3cc(ccc3[nH]c2C1=O)OC)C4CCCCC4 SMILES 'OpenEye OEToolkits' 2.0.7 30700 QSY C[NH+](CCCN1C=Nc2c3cc(ccc3[nH]c2C1=O)OC)C4CCCCC4 SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 30700 QSY ; InChI=1S/C21H28N4O2/c1-24(15-7-4-3-5-8-15)11-6-12-25-14-22-19-17-13-16(27-2)9-10-18(17)23-20(19)21(25)26/h9-10,13-15,23H,3-8,11-12H2,1-2H3/p+1 ; InChI InChI 1.03 30700 QSY ZZYFLPWOLNEUGF-UHFFFAOYSA-O InChIKey InChI 1.03 30700 QSY c4(ccc3nc1c(N=CN(C1=O)CCC[NH+](C2CCCCC2)C)c3c4)OC SMILES ACDLabs 12.01 30700 QSY 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 N-[3-(8-methoxy-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-3-yl)propyl]-N-methylcyclohexanaminium 'SYSTEMATIC NAME' ACDLabs 12.01 30700 QSY cyclohexyl-[3-(8-methoxy-4-oxidanylidene-5~{H}-pyrimido[5,4-b]indol-3-yl)propyl]-methyl-azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 30700 QSY stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . -6.602 . -12.346 . -6.745 . 6.497 0.566 -0.357 1 . 30700 QSY N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . -2.995 . -11.289 . -8.530 . 3.073 -1.766 -0.365 2 . 30700 QSY O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -7.813 . -12.685 . -6.190 . 7.577 1.391 -0.318 3 . 30700 QSY C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -6.126 . -11.032 . -6.513 . 6.615 -0.705 -0.914 4 . 30700 QSY N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -1.514 . -14.028 . -10.497 . 0.156 -0.034 1.160 5 . 30700 QSY O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -0.720 . -11.851 . -10.324 . 0.185 -2.098 0.300 6 . 30700 QSY C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -4.913 . -10.594 . -7.080 . 5.531 -1.552 -0.961 7 . 30700 QSY N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -3.586 . -14.717 . -9.388 . 2.091 1.255 1.155 8 . 30700 QSY C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -4.199 . -11.496 . -7.869 . 4.302 -1.142 -0.449 9 . 30700 QSY N4 N4 N4 N4 . N . . N 1 . . . 1 no no . . . . -2.997 . -12.862 . -12.885 . -4.416 0.701 -0.425 10 . 30700 QSY C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -4.643 . -12.782 . -8.068 . 4.181 0.140 0.113 11 . 30700 QSY C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -5.842 . -13.251 . -7.525 . 5.289 0.988 0.160 12 . 30700 QSY C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -8.311 . -14.035 . -6.180 . 8.798 0.889 -0.866 13 . 30700 QSY C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -2.689 . -12.496 . -9.172 . 2.155 -0.927 0.237 14 . 30700 QSY C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . -3.661 . -13.428 . -8.891 . 2.787 0.273 0.556 15 . 30700 QSY C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . -1.531 . -12.712 . -10.033 . 0.785 -1.068 0.559 16 . 30700 QSY C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . -2.508 . -14.954 . -10.140 . 0.830 1.109 1.445 17 . 30700 QSY C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . -0.496 . -14.436 . -11.480 . -1.263 -0.148 1.507 18 . 30700 QSY C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . -1.038 . -14.572 . -12.921 . -2.115 0.346 0.336 19 . 30700 QSY C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . -1.668 . -13.281 . -13.499 . -3.597 0.227 0.699 20 . 30700 QSY C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . -3.383 . -11.469 . -13.366 . -5.836 0.476 -0.125 21 . 30700 QSY C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . -4.083 . -13.882 . -13.179 . -4.180 2.136 -0.630 22 . 30700 QSY C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . -4.444 . -10.807 . -12.452 . -6.081 -1.019 0.089 23 . 30700 QSY C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . -4.714 . -9.349 . -12.867 . -7.561 -1.254 0.401 24 . 30700 QSY C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . -5.136 . -9.252 . -14.349 . -8.413 -0.760 -0.769 25 . 30700 QSY C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -4.099 . -9.919 . -15.281 . -8.168 0.735 -0.983 26 . 30700 QSY C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . -3.803 . -11.378 . -14.859 . -6.689 0.970 -1.295 27 . 30700 QSY H7 H7 H7 H1 . H . . N 0 . . . 1 no no . . . . -2.455 . -10.447 . -8.545 . 2.882 -2.663 -0.682 28 . 30700 QSY H1 H1 H1 H2 . H . . N 0 . . . 1 no no . . . . -6.700 . -10.358 . -5.894 . 7.565 -1.029 -1.312 29 . 30700 QSY H2 H2 H2 H3 . H . . N 0 . . . 1 no no . . . . -4.548 . -9.592 . -6.909 . 5.633 -2.535 -1.395 30 . 30700 QSY H29 H29 H29 H4 . H . . N 0 . . . 1 no no . . . . -2.876 . -12.820 . -11.893 . -4.164 0.196 -1.261 31 . 30700 QSY H3 H3 H3 H5 . H . . N 0 . . . 1 no no . . . . -6.176 . -14.264 . -7.694 . 5.199 1.974 0.592 32 . 30700 QSY H4 H4 H4 H6 . H . . N 0 . . . 1 no no . . . . -9.293 . -14.060 . -5.685 . 9.096 -0.009 -0.325 33 . 30700 QSY H5 H5 H5 H7 . H . . N 0 . . . 1 no no . . . . -8.412 . -14.396 . -7.214 . 8.652 0.647 -1.918 34 . 30700 QSY H6 H6 H6 H8 . H . . N 0 . . . 1 no no . . . . -7.608 . -14.681 . -5.633 . 9.577 1.645 -0.771 35 . 30700 QSY H8 H8 H8 H9 . H . . N 0 . . . 1 no no . . . . -2.388 . -15.961 . -10.512 . 0.304 1.921 1.925 36 . 30700 QSY H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -0.086 . -15.409 . -11.171 . -1.503 -1.191 1.716 37 . 30700 QSY H9 H9 H9 H11 . H . . N 0 . . . 1 no no . . . . 0.306 . -13.683 . -11.481 . -1.471 0.457 2.389 38 . 30700 QSY H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . -1.806 . -15.360 . -12.926 . -1.875 1.388 0.127 39 . 30700 QSY H11 H11 H11 H13 . H . . N 0 . . . 1 no no . . . . -0.204 . -14.869 . -13.574 . -1.907 -0.259 -0.546 40 . 30700 QSY H13 H13 H13 H14 . H . . N 0 . . . 1 no no . . . . -0.952 . -12.459 . -13.349 . -3.805 0.832 1.581 41 . 30700 QSY H14 H14 H14 H15 . H . . N 0 . . . 1 no no . . . . -1.827 . -13.436 . -14.576 . -3.837 -0.816 0.908 42 . 30700 QSY H15 H15 H15 H16 . H . . N 0 . . . 1 no no . . . . -2.478 . -10.851 . -13.271 . -6.108 1.021 0.779 43 . 30700 QSY H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . -5.029 . -13.553 . -12.724 . -4.452 2.682 0.273 44 . 30700 QSY H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -4.213 . -13.976 . -14.267 . -3.126 2.304 -0.852 45 . 30700 QSY H16 H16 H16 H19 . H . . N 0 . . . 1 no no . . . . -3.794 . -14.857 . -12.759 . -4.788 2.489 -1.464 46 . 30700 QSY H19 H19 H19 H20 . H . . N 0 . . . 1 no no . . . . -5.382 . -11.378 . -12.521 . -5.810 -1.565 -0.815 47 . 30700 QSY H20 H20 H20 H21 . H . . N 0 . . . 1 no no . . . . -4.081 . -10.822 . -11.414 . -5.474 -1.371 0.923 48 . 30700 QSY H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -3.798 . -8.759 . -12.717 . -7.735 -2.319 0.553 49 . 30700 QSY H21 H21 H21 H23 . H . . N 0 . . . 1 no no . . . . -5.520 . -8.942 . -12.238 . -7.832 -0.708 1.304 50 . 30700 QSY H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . -5.233 . -8.191 . -14.624 . -8.142 -1.305 -1.673 51 . 30700 QSY H23 H23 H23 H25 . H . . N 0 . . . 1 no no . . . . -6.106 . -9.754 . -14.477 . -9.467 -0.927 -0.547 52 . 30700 QSY H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . -3.164 . -9.341 . -15.245 . -8.776 1.088 -1.817 53 . 30700 QSY H25 H25 H25 H27 . H . . N 0 . . . 1 no no . . . . -4.491 . -9.918 . -16.309 . -8.440 1.281 -0.080 54 . 30700 QSY H27 H27 H27 H28 . H . . N 0 . . . 1 no no . . . . -4.708 . -11.984 . -15.013 . -6.514 2.035 -1.448 55 . 30700 QSY H28 H28 H28 H29 . H . . N 0 . . . 1 no no . . . . -2.988 . -11.772 . -15.484 . -6.417 0.424 -2.199 56 . 30700 QSY 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 C20 C21 no N 1 . 30700 QSY 2 . SING C20 C19 no N 2 . 30700 QSY 3 . SING C21 C15 no N 3 . 30700 QSY 4 . SING C19 C18 no N 4 . 30700 QSY 5 . SING C14 C13 no N 5 . 30700 QSY 6 . SING C14 N4 no N 6 . 30700 QSY 7 . SING C15 N4 no N 7 . 30700 QSY 8 . SING C15 C17 no N 8 . 30700 QSY 9 . SING C16 N4 no N 9 . 30700 QSY 10 . SING C13 C12 no N 10 . 30700 QSY 11 . SING C18 C17 no N 11 . 30700 QSY 12 . SING C12 N2 no N 12 . 30700 QSY 13 . SING N2 C11 no N 13 . 30700 QSY 14 . SING N2 C10 no N 14 . 30700 QSY 15 . DOUB O2 C10 no N 15 . 30700 QSY 16 . DOUB C11 N3 no N 16 . 30700 QSY 17 . SING C10 C8 no N 17 . 30700 QSY 18 . SING N3 C9 no N 18 . 30700 QSY 19 . DOUB C8 C9 yes N 19 . 30700 QSY 20 . SING C8 N1 yes N 20 . 30700 QSY 21 . SING C9 C5 yes N 21 . 30700 QSY 22 . SING N1 C4 yes N 22 . 30700 QSY 23 . DOUB C5 C4 yes N 23 . 30700 QSY 24 . SING C5 C6 yes N 24 . 30700 QSY 25 . SING C4 C3 yes N 25 . 30700 QSY 26 . DOUB C6 C1 yes N 26 . 30700 QSY 27 . DOUB C3 C2 yes N 27 . 30700 QSY 28 . SING C1 C2 yes N 28 . 30700 QSY 29 . SING C1 O1 no N 29 . 30700 QSY 30 . SING O1 C7 no N 30 . 30700 QSY 31 . SING N1 H7 no N 31 . 30700 QSY 32 . SING C2 H1 no N 32 . 30700 QSY 33 . SING C3 H2 no N 33 . 30700 QSY 34 . SING N4 H29 no N 34 . 30700 QSY 35 . SING C6 H3 no N 35 . 30700 QSY 36 . SING C7 H4 no N 36 . 30700 QSY 37 . SING C7 H5 no N 37 . 30700 QSY 38 . SING C7 H6 no N 38 . 30700 QSY 39 . SING C11 H8 no N 39 . 30700 QSY 40 . SING C12 H10 no N 40 . 30700 QSY 41 . SING C12 H9 no N 41 . 30700 QSY 42 . SING C13 H12 no N 42 . 30700 QSY 43 . SING C13 H11 no N 43 . 30700 QSY 44 . SING C14 H13 no N 44 . 30700 QSY 45 . SING C14 H14 no N 45 . 30700 QSY 46 . SING C15 H15 no N 46 . 30700 QSY 47 . SING C16 H17 no N 47 . 30700 QSY 48 . SING C16 H18 no N 48 . 30700 QSY 49 . SING C16 H16 no N 49 . 30700 QSY 50 . SING C17 H19 no N 50 . 30700 QSY 51 . SING C17 H20 no N 51 . 30700 QSY 52 . SING C18 H22 no N 52 . 30700 QSY 53 . SING C18 H21 no N 53 . 30700 QSY 54 . SING C19 H24 no N 54 . 30700 QSY 55 . SING C19 H23 no N 55 . 30700 QSY 56 . SING C20 H26 no N 56 . 30700 QSY 57 . SING C20 H25 no N 57 . 30700 QSY 58 . SING C21 H27 no N 58 . 30700 QSY 59 . SING C21 H28 no N 59 . 30700 QSY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30700 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM WT Tau RNA, 0.6 mM MIP, 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 entity_1 'natural abundance' . . 1 $entity_1 . . 0.4 . . mM . . . . 30700 1 2 entity_2 'natural abundance' . . 2 $entity_2 . . 0.4 . . mM . . . . 30700 1 3 MIP 'natural abundance' . . 3 $entity_QSY . . 0.6 . . mM . . . . 30700 1 4 KH2PO4/K2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 30700 1 5 EDTA 'natural abundance' . . . . . . 0.05 . . mM . . . . 30700 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30700 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM WT Tau RNA, 0.6 mM MIP, 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 entity_1 'natural abundance' . . 1 $entity_1 . . 0.4 . . mM . . . . 30700 2 2 entity_2 'natural abundance' . . 2 $entity_2 . . 0.4 . . mM . . . . 30700 2 3 MIP 'natural abundance' . . 3 $entity_QSY . . 0.6 . . mM . . . . 30700 2 4 KH2PO4/K2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 30700 2 5 EDTA 'natural abundance' . . . . . . 0.05 . . mM . . . . 30700 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 30700 _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 30700 1 pH 6.0 . pH 30700 1 pressure 1 . atm 30700 1 temperature 298 . K 30700 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30700 _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' . . 30700 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30700 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30700 _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' . . 30700 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30700 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30700 _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 . . 30700 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30700 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30700 _Software.ID 4 _Software.Type . _Software.Name Amber _Software.Version 16 _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' . . 30700 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30700 4 . 'structure calculation' 30700 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 30700 _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 30700 _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 30700 _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 . . . 30700 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 850 . . . 30700 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 30700 _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 . . . . . . . . . . . . . . . . 30700 1 2 'H2O 2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30700 1 3 'D2O 2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30700 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 30700 _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 . . . . . 30700 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 30700 _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' . . . 30700 1 2 'H2O 2D 1H-1H NOESY' . . . 30700 1 3 'D2O 2D DQF-COSY' . . . 30700 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 5.522 0.00 . . . . . . A 1 C H1' . 30700 1 2 . 1 . 1 1 1 C H2' H 1 4.420 0.00 . . . . . . A 1 C H2' . 30700 1 3 . 1 . 1 1 1 C H3' H 1 4.483 0.00 . . . . . . A 1 C H3' . 30700 1 4 . 1 . 1 1 1 C H5 H 1 5.991 0.00 . . . . . . A 1 C H5 . 30700 1 5 . 1 . 1 1 1 C H6 H 1 8.130 0.00 . . . . . . A 1 C H6 . 30700 1 6 . 1 . 1 2 2 C H1' H 1 5.587 0.00 . . . . . . A 2 C H1' . 30700 1 7 . 1 . 1 2 2 C H2' H 1 4.597 0.00 . . . . . . A 2 C H2' . 30700 1 8 . 1 . 1 2 2 C H3' H 1 4.685 0.00 . . . . . . A 2 C H3' . 30700 1 9 . 1 . 1 2 2 C H5 H 1 5.585 0.00 . . . . . . A 2 C H5 . 30700 1 10 . 1 . 1 2 2 C H6 H 1 7.971 0.00 . . . . . . A 2 C H6 . 30700 1 11 . 1 . 1 3 3 G H1' H 1 5.742 0.00 . . . . . . A 3 G H1' . 30700 1 12 . 1 . 1 3 3 G H2' H 1 4.570 0.00 . . . . . . A 3 G H2' . 30700 1 13 . 1 . 1 3 3 G H3' H 1 4.506 0.00 . . . . . . A 3 G H3' . 30700 1 14 . 1 . 1 3 3 G H8 H 1 7.645 0.00 . . . . . . A 3 G H8 . 30700 1 15 . 1 . 1 4 4 G H1' H 1 5.732 0.00 . . . . . . A 4 G H1' . 30700 1 16 . 1 . 1 4 4 G H2' H 1 4.542 0.00 . . . . . . A 4 G H2' . 30700 1 17 . 1 . 1 4 4 G H3' H 1 4.377 0.00 . . . . . . A 4 G H3' . 30700 1 18 . 1 . 1 4 4 G H8 H 1 7.221 0.00 . . . . . . A 4 G H8 . 30700 1 19 . 1 . 1 5 5 C H1' H 1 5.597 0.00 . . . . . . A 5 C H1' . 30700 1 20 . 1 . 1 5 5 C H2' H 1 4.152 0.00 . . . . . . A 5 C H2' . 30700 1 21 . 1 . 1 5 5 C H3' H 1 4.449 0.00 . . . . . . A 5 C H3' . 30700 1 22 . 1 . 1 5 5 C H5 H 1 5.308 0.00 . . . . . . A 5 C H5 . 30700 1 23 . 1 . 1 5 5 C H6 H 1 7.466 0.00 . . . . . . A 5 C H6 . 30700 1 24 . 1 . 1 6 6 A H1' H 1 6.020 0.00 . . . . . . A 6 A H1' . 30700 1 25 . 1 . 1 6 6 A H2' H 1 4.489 0.00 . . . . . . A 6 A H2' . 30700 1 26 . 1 . 1 6 6 A H3' H 1 4.812 0.00 . . . . . . A 6 A H3' . 30700 1 27 . 1 . 1 6 6 A H8 H 1 8.277 0.00 . . . . . . A 6 A H8 . 30700 1 28 . 1 . 1 7 7 G H1' H 1 5.632 0.00 . . . . . . A 7 G H1' . 30700 1 29 . 1 . 1 7 7 G H2' H 1 4.638 0.00 . . . . . . A 7 G H2' . 30700 1 30 . 1 . 1 7 7 G H3' H 1 4.510 0.00 . . . . . . A 7 G H3' . 30700 1 31 . 1 . 1 7 7 G H8 H 1 7.722 0.00 . . . . . . A 7 G H8 . 30700 1 32 . 1 . 1 8 8 U H1' H 1 5.591 0.00 . . . . . . A 8 U H1' . 30700 1 33 . 1 . 1 8 8 U H2' H 1 4.687 0.00 . . . . . . A 8 U H2' . 30700 1 34 . 1 . 1 8 8 U H3' H 1 4.547 0.00 . . . . . . A 8 U H3' . 30700 1 35 . 1 . 1 8 8 U H5 H 1 5.029 0.00 . . . . . . A 8 U H5 . 30700 1 36 . 1 . 1 8 8 U H6 H 1 7.767 0.00 . . . . . . A 8 U H6 . 30700 1 37 . 1 . 1 9 9 G H1' H 1 5.797 0.00 . . . . . . A 9 G H1' . 30700 1 38 . 1 . 1 9 9 G H2' H 1 4.440 0.00 . . . . . . A 9 G H2' . 30700 1 39 . 1 . 1 9 9 G H3' H 1 4.541 0.00 . . . . . . A 9 G H3' . 30700 1 40 . 1 . 1 9 9 G H8 H 1 7.690 0.00 . . . . . . A 9 G H8 . 30700 1 41 . 1 . 1 10 10 U H1' H 1 5.443 0.00 . . . . . . A 10 U H1' . 30700 1 42 . 1 . 1 10 10 U H2' H 1 4.290 0.00 . . . . . . A 10 U H2' . 30700 1 43 . 1 . 1 10 10 U H3' H 1 4.481 0.00 . . . . . . A 10 U H3' . 30700 1 44 . 1 . 1 10 10 U H5 H 1 5.114 0.00 . . . . . . A 10 U H5 . 30700 1 45 . 1 . 1 10 10 U H6 H 1 7.661 0.00 . . . . . . A 10 U H6 . 30700 1 46 . 1 . 1 11 11 G H1' H 1 5.846 0.00 . . . . . . A 11 G H1' . 30700 1 47 . 1 . 1 11 11 G H2' H 1 4.095 0.00 . . . . . . A 11 G H2' . 30700 1 48 . 1 . 1 11 11 G H3' H 1 4.322 0.00 . . . . . . A 11 G H3' . 30700 1 49 . 1 . 1 11 11 G H8 H 1 7.671 0.00 . . . . . . A 11 G H8 . 30700 1 50 . 2 . 2 1 1 C H1' H 1 5.431 0.00 . . . . . . B 12 C H1' . 30700 1 51 . 2 . 2 1 1 C H2' H 1 4.473 0.00 . . . . . . B 12 C H2' . 30700 1 52 . 2 . 2 1 1 C H3' H 1 4.546 0.00 . . . . . . B 12 C H3' . 30700 1 53 . 2 . 2 1 1 C H5 H 1 5.917 0.00 . . . . . . B 12 C H5 . 30700 1 54 . 2 . 2 1 1 C H6 H 1 8.070 0.00 . . . . . . B 12 C H6 . 30700 1 55 . 2 . 2 2 2 A H1' H 1 5.932 0.00 . . . . . . B 13 A H1' . 30700 1 56 . 2 . 2 2 2 A H2 H 1 7.470 0.00 . . . . . . B 13 A H2 . 30700 1 57 . 2 . 2 2 2 A H2' H 1 4.497 0.00 . . . . . . B 13 A H2' . 30700 1 58 . 2 . 2 2 2 A H3' H 1 4.814 0.00 . . . . . . B 13 A H3' . 30700 1 59 . 2 . 2 2 2 A H8 H 1 8.238 0.00 . . . . . . B 13 A H8 . 30700 1 60 . 2 . 2 3 3 C H1' H 1 5.407 0.00 . . . . . . B 14 C H1' . 30700 1 61 . 2 . 2 3 3 C H2' H 1 4.239 0.00 . . . . . . B 14 C H2' . 30700 1 62 . 2 . 2 3 3 C H3' H 1 4.406 0.00 . . . . . . B 14 C H3' . 30700 1 63 . 2 . 2 3 3 C H5 H 1 5.210 0.00 . . . . . . B 14 C H5 . 30700 1 64 . 2 . 2 3 3 C H6 H 1 7.630 0.00 . . . . . . B 14 C H6 . 30700 1 65 . 2 . 2 4 4 A H1' H 1 5.913 0.00 . . . . . . B 15 A H1' . 30700 1 66 . 2 . 2 4 4 A H2 H 1 7.415 0.00 . . . . . . B 15 A H2 . 30700 1 67 . 2 . 2 4 4 A H2' H 1 4.455 0.00 . . . . . . B 15 A H2' . 30700 1 68 . 2 . 2 4 4 A H3' H 1 4.692 0.00 . . . . . . B 15 A H3' . 30700 1 69 . 2 . 2 4 4 A H8 H 1 8.020 0.00 . . . . . . B 15 A H8 . 30700 1 70 . 2 . 2 5 5 C H1' H 1 5.469 0.00 . . . . . . B 16 C H1' . 30700 1 71 . 2 . 2 5 5 C H2' H 1 4.305 0.00 . . . . . . B 16 C H2' . 30700 1 72 . 2 . 2 5 5 C H3' H 1 4.370 0.00 . . . . . . B 16 C H3' . 30700 1 73 . 2 . 2 5 5 C H5 H 1 5.270 0.00 . . . . . . B 16 C H5 . 30700 1 74 . 2 . 2 5 5 C H6 H 1 7.368 0.00 . . . . . . B 16 C H6 . 30700 1 75 . 2 . 2 6 6 G H1' H 1 5.619 0.00 . . . . . . B 17 G H1' . 30700 1 76 . 2 . 2 6 6 G H2' H 1 4.565 0.00 . . . . . . B 17 G H2' . 30700 1 77 . 2 . 2 6 6 G H8 H 1 7.543 0.00 . . . . . . B 17 G H8 . 30700 1 78 . 2 . 2 7 7 U H1' H 1 5.375 0.00 . . . . . . B 18 U H1' . 30700 1 79 . 2 . 2 7 7 U H2' H 1 4.054 0.00 . . . . . . B 18 U H2' . 30700 1 80 . 2 . 2 7 7 U H3' H 1 4.498 0.00 . . . . . . B 18 U H3' . 30700 1 81 . 2 . 2 7 7 U H5 H 1 5.431 0.00 . . . . . . B 18 U H5 . 30700 1 82 . 2 . 2 7 7 U H6 H 1 7.845 0.00 . . . . . . B 18 U H6 . 30700 1 83 . 2 . 2 8 8 C H1' H 1 5.597 0.00 . . . . . . B 19 C H1' . 30700 1 84 . 2 . 2 8 8 C H2' H 1 4.507 0.00 . . . . . . B 19 C H2' . 30700 1 85 . 2 . 2 8 8 C H5 H 1 5.576 0.00 . . . . . . B 19 C H5 . 30700 1 86 . 2 . 2 8 8 C H6 H 1 7.954 0.00 . . . . . . B 19 C H6 . 30700 1 87 . 2 . 2 9 9 G H1' H 1 5.594 0.00 . . . . . . B 20 G H1' . 30700 1 88 . 2 . 2 9 9 G H2' H 1 4.494 0.00 . . . . . . B 20 G H2' . 30700 1 89 . 2 . 2 9 9 G H3' H 1 4.439 0.00 . . . . . . B 20 G H3' . 30700 1 90 . 2 . 2 9 9 G H8 H 1 7.432 0.00 . . . . . . B 20 G H8 . 30700 1 91 . 2 . 2 10 10 G H1' H 1 5.797 0.00 . . . . . . B 21 G H1' . 30700 1 92 . 2 . 2 10 10 G H2' H 1 4.038 0.00 . . . . . . B 21 G H2' . 30700 1 93 . 2 . 2 10 10 G H3' H 1 4.208 0.00 . . . . . . B 21 G H3' . 30700 1 94 . 2 . 2 10 10 G H8 H 1 7.310 0.00 . . . . . . B 21 G H8 . 30700 1 95 . 3 . 3 1 1 QSY H16 H 1 2.144 0.00 . . . . . . B 101 QSY H16 . 30700 1 96 . 3 . 3 1 1 QSY H17 H 1 2.144 0.00 . . . . . . B 101 QSY H17 . 30700 1 97 . 3 . 3 1 1 QSY H18 H 1 2.144 0.00 . . . . . . B 101 QSY H18 . 30700 1 98 . 3 . 3 1 1 QSY H4 H 1 3.666 0.00 . . . . . . B 101 QSY H4 . 30700 1 99 . 3 . 3 1 1 QSY H5 H 1 3.666 0.00 . . . . . . B 101 QSY H5 . 30700 1 100 . 3 . 3 1 1 QSY H6 H 1 3.666 0.00 . . . . . . B 101 QSY H6 . 30700 1 101 . 3 . 3 1 1 QSY H1 H 1 6.787 0.00 . . . . . . B 101 QSY H1 . 30700 1 102 . 3 . 3 1 1 QSY H2 H 1 7.190 0.00 . . . . . . B 101 QSY H2 . 30700 1 103 . 3 . 3 1 1 QSY H3 H 1 7.068 0.00 . . . . . . B 101 QSY H3 . 30700 1 104 . 3 . 3 1 1 QSY H8 H 1 7.974 0.00 . . . . . . B 101 QSY H8 . 30700 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 30700 _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' . . . 30700 2 2 'H2O 2D 1H-1H NOESY' . . . 30700 2 3 'D2O 2D DQF-COSY' . . . 30700 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 8.200 0.00 . . . . . . A 1 C H41 . 30700 2 2 . 1 . 1 1 1 C H42 H 1 7.166 0.00 . . . . . . A 1 C H42 . 30700 2 3 . 1 . 1 2 2 C H41 H 1 8.411 0.00 . . . . . . A 2 C H41 . 30700 2 4 . 1 . 1 2 2 C H42 H 1 6.915 0.00 . . . . . . A 2 C H42 . 30700 2 5 . 1 . 1 3 3 G H1 H 1 12.486 0.00 . . . . . . A 3 G H1 . 30700 2 6 . 1 . 1 4 4 G H1 H 1 11.496 0.00 . . . . . . A 4 G H1 . 30700 2 7 . 1 . 1 5 5 C H41 H 1 8.363 0.00 . . . . . . A 5 C H41 . 30700 2 8 . 1 . 1 5 5 C H42 H 1 6.732 0.00 . . . . . . A 5 C H42 . 30700 2 9 . 1 . 1 7 7 G H1 H 1 12.721 0.00 . . . . . . A 7 G H1 . 30700 2 10 . 1 . 1 8 8 U H3 H 1 13.680 0.00 . . . . . . A 8 U H3 . 30700 2 11 . 1 . 1 9 9 G H1 H 1 12.572 0.00 . . . . . . A 9 G H1 . 30700 2 12 . 1 . 1 10 10 U H3 H 1 14.000 0.00 . . . . . . A 10 U H3 . 30700 2 13 . 2 . 2 3 3 C H41 H 1 8.245 0.00 . . . . . . B 14 C H41 . 30700 2 14 . 2 . 2 3 3 C H42 H 1 6.827 0.00 . . . . . . B 14 C H42 . 30700 2 15 . 2 . 2 5 5 C H41 H 1 8.053 0.00 . . . . . . B 16 C H41 . 30700 2 16 . 2 . 2 5 5 C H42 H 1 6.818 0.00 . . . . . . B 16 C H42 . 30700 2 17 . 2 . 2 6 6 G H1 H 1 12.998 0.00 . . . . . . B 17 G H1 . 30700 2 18 . 2 . 2 7 7 U H3 H 1 12.174 0.00 . . . . . . B 18 U H3 . 30700 2 19 . 2 . 2 8 8 C H41 H 1 8.339 0.00 . . . . . . B 19 C H41 . 30700 2 20 . 2 . 2 8 8 C H42 H 1 6.662 0.00 . . . . . . B 19 C H42 . 30700 2 21 . 2 . 2 9 9 G H1 H 1 12.677 0.00 . . . . . . B 20 G H1 . 30700 2 22 . 2 . 2 10 10 G H1 H 1 13.174 0.00 . . . . . . B 21 G H1 . 30700 2 stop_ save_