data_bmse010020 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010020 _Entry.Title lignin_cw_compound_29 _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2011-07-19 _Entry.Last_release_date 2013-04-05 _Entry.Original_release_date 2011-07-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1.0.46 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.BMRB_internal_directory_name lignin_cw_compound_29 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Entry_ID 1 Sally Ralph bmse010020 2 John Ralph bmse010020 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 'NMR Database of Lignin and Cell Wall Model Compounds' 'United States Department of Agriculture' USDA bmse010020 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010020 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 81 bmse010020 '1H chemical shifts' 33 bmse010020 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-07-19 2009-05-26 original Author 'Original spectra from USDA' bmse010020 2 2011-09-07 2009-05-26 update BMRB 'Ensured correct reference IDs' bmse010020 3 2011-09-09 2009-05-26 update BMRB 'Brought up to date with latest Dictionary' bmse010020 4 2011-12-08 2009-05-26 update BMRB 'Changing chemcomp name from Veratrylglycerol-B-syringol ether triacetate for database consistency' bmse010020 5 2011-12-14 2009-05-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse010020 6 2011-12-16 2009-05-26 update BMRB 'Standardized solvent' bmse010020 7 2012-02-24 2009-05-26 update BMRB 'Set Raw_data_flag to no, since there are no raw data' bmse010020 8 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010020 9 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010020 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010020 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.Title 'NMR Database of Lignin and Cell Wall Model Compounds.' _Citation.Status published _Citation.Type Internet _Citation.WWW_URL http://ars.usda.gov/Services/docs.htm?docid=10491 _Citation.Year 2004 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sally Ralph A. bmse010020 1 2 John Ralph ? bmse010020 1 3 Larry Landucci L. bmse010020 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010020 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_29 _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 $lignin_cw_compound_29 1 $lignin_cw_compound_29 yes native no no bmse010020 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lignin_cw_compound_29 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_29 _Entity.Entry_ID bmse010020 _Entity.ID 1 _Entity.Name Veratrylglycerol-B-syringol-ether-triacetate _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse010020 1 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 bmse010020 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $lignin_cw_compound_29 n/a 'multiple natural sources' yes n/a Eukaryota Viridiplantae n/a n/a bmse010020 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 bmse010020 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $lignin_cw_compound_29 'chemical synthesis' bmse010020 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse010020 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name lignin_cw_compound_29 _Chem_comp.Type non-polymer _Chem_comp.InChI_code ; InChI=1S/C27H34O11/c1-15(36-17(3)29)20-12-23(33-7)27(24(13-20)34-8)38-25(14-35-16(2)28)26(37-18(4)30)19-9-10-21(31-5)22(11-19)32-6/h9-13,15,25-26H,14H2,1-8H3 ; _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C27 H34 O11' _Chem_comp.Formula_weight 534.55226 _Chem_comp.Formula_mono_iso_wt_nat 534.2101119345 _Chem_comp.Formula_mono_iso_wt_13C 561.3006925551 _Chem_comp.Formula_mono_iso_wt_15N 534.2101119345 _Chem_comp.Formula_mono_iso_wt_13C_15N 561.3006925551 _Chem_comp.Image_file_name bmse010020.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse010020.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Details 'b-O-4 Dimers, 3-Carbon Sidechain' loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'Veratrylglycerol-B-syringol ether triacetate' synonym bmse010020 1 1,3-diacetoxy-1-(3,4-dimethoxyphenyl)-2-(4-(1-acetoxyethyl)-2,6-dimethoxyphenoxy)propane synonym bmse010020 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 'Veratrylglycerol-B-syringol ether triacetate' Beilstein bmse010020 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical CC(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC)OC)OC(C)=O)OC)OC(C)=O bmse010020 1 Isomeric CC(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC)OC)OC(C)=O)OC)OC(C)=O bmse010020 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 BB C 261.1440 70.0000 1 bmse010020 1 C2 AcMe C 344.2832 182.0000 2 bmse010020 1 C3 AcMe C 178.0048 22.0000 3 bmse010020 1 C4 AcMe C 205.7200 326.0000 4 bmse010020 1 C5 AOMe C 371.9952 358.0000 5 bmse010020 1 C6 AOMe C 399.7072 278.0000 6 bmse010020 1 C7 BOMe C 150.2928 166.0000 7 bmse010020 1 C8 BOMe C 316.5712 166.0000 8 bmse010020 1 C9 A6 C 288.8560 310.0000 9 bmse010020 1 C10 A5 C 316.5712 326.0000 10 bmse010020 1 C11 A2 C 316.5712 262.0000 11 bmse010020 1 C12 B2 C 205.7200 134.0000 12 bmse010020 1 C13 B6 C 261.1440 134.0000 13 bmse010020 1 C14 G C 288.8560 214.0000 14 bmse010020 1 C15 BA C 233.4320 86.0000 15 bmse010020 1 C16 AcC=O C 344.2832 214.0000 16 bmse010020 1 C17 AcC=O C 205.7200 38.0000 17 bmse010020 1 C18 AcC=O C 233.4320 310.0000 18 bmse010020 1 C19 A1 C 288.8560 278.0000 19 bmse010020 1 C20 B1 C 233.4320 118.0000 20 bmse010020 1 C21 A4 C 344.2832 310.0000 21 bmse010020 1 C22 A3 C 344.2832 278.0000 22 bmse010020 1 C23 B3 C 205.7200 166.0000 23 bmse010020 1 C24 B5 C 261.1440 166.0000 24 bmse010020 1 C25 B C 261.1440 230.0000 25 bmse010020 1 C26 A C 261.1440 262.0000 26 bmse010020 1 C27 B4 C 233.4320 182.0000 27 bmse010020 1 O28 ? O 371.9952 230.0000 28 bmse010020 1 O29 ? O 233.4320 22.0000 29 bmse010020 1 O30 ? O 261.1440 326.0000 30 bmse010020 1 O31 ? O 371.9952 326.0000 31 bmse010020 1 O32 ? O 371.9952 262.0000 32 bmse010020 1 O33 ? O 178.0048 182.0000 33 bmse010020 1 O34 ? O 288.8560 182.0000 34 bmse010020 1 O35 ? O 316.5712 230.0000 35 bmse010020 1 O36 ? O 205.7200 70.0000 36 bmse010020 1 O37 ? O 233.4320 278.0000 37 bmse010020 1 O38 ? O 233.4320 214.0000 38 bmse010020 1 H39 BB H 251.2238 52.8182 39 bmse010020 1 H40 BB H 278.3258 60.0798 40 bmse010020 1 H41 BB H 271.0642 87.1818 41 bmse010020 1 H42 AcMe H 324.4432 182.0000 42 bmse010020 1 H43 AcMe H 344.2832 162.1600 43 bmse010020 1 H44 AcMe H 364.1232 182.0000 44 bmse010020 1 H45 AcMe H 168.0854 39.1823 45 bmse010020 1 H46 AcMe H 160.8225 12.0806 46 bmse010020 1 H47 AcMe H 187.9242 4.8177 47 bmse010020 1 H48 AcMe H 215.6402 343.1818 48 bmse010020 1 H49 AcMe H 188.5382 335.9202 49 bmse010020 1 H50 AcMe H 195.7998 308.8182 50 bmse010020 1 H51 OMe H 391.8352 358.0000 51 bmse010020 1 H52 OMe H 371.9952 377.8400 52 bmse010020 1 H53 OMe H 352.1552 358.0000 53 bmse010020 1 H54 OMe H 409.6274 260.8182 54 bmse010020 1 H55 OMe H 416.8890 287.9202 55 bmse010020 1 H56 OMe H 389.7870 295.1818 56 bmse010020 1 H57 BOMe H 140.3726 183.1818 57 bmse010020 1 H58 BOMe H 133.1110 156.0798 58 bmse010020 1 H59 BOMe H 160.2130 148.8182 59 bmse010020 1 H60 BOMe H 306.6519 148.8177 60 bmse010020 1 H61 BOMe H 333.7535 156.0806 61 bmse010020 1 H62 BOMe H 326.4905 183.1823 62 bmse010020 1 H63 A6 H 271.6742 319.9203 63 bmse010020 1 H64 A5 H 316.5717 345.8400 64 bmse010020 1 H65 A2 H 316.5717 242.1600 65 bmse010020 1 H66 B2 H 188.5380 124.0801 66 bmse010020 1 H67 B6 H 278.3260 124.0801 67 bmse010020 1 H68 G2 H 276.1028 198.8020 68 bmse010020 1 H69 ? H 301.6085 198.8013 69 bmse010020 1 H70 BA H 216.2500 95.9199 70 bmse010020 1 H71 B H 243.9620 239.9199 71 bmse010020 1 H72 A H 243.9620 252.0801 72 bmse010020 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse010020 1 C2 C2 BMRB bmse010020 1 C3 C3 BMRB bmse010020 1 C4 C4 BMRB bmse010020 1 C5 C5 BMRB bmse010020 1 C6 C6 BMRB bmse010020 1 C7 C7 BMRB bmse010020 1 C8 C8 BMRB bmse010020 1 C9 C9 BMRB bmse010020 1 C10 C10 BMRB bmse010020 1 C11 C11 BMRB bmse010020 1 C12 C12 BMRB bmse010020 1 C13 C13 BMRB bmse010020 1 C14 C14 BMRB bmse010020 1 C15 C15 BMRB bmse010020 1 C16 C16 BMRB bmse010020 1 C17 C17 BMRB bmse010020 1 C18 C18 BMRB bmse010020 1 C19 C19 BMRB bmse010020 1 C20 C20 BMRB bmse010020 1 C21 C21 BMRB bmse010020 1 C22 C22 BMRB bmse010020 1 C23 C23 BMRB bmse010020 1 C24 C24 BMRB bmse010020 1 C25 C25 BMRB bmse010020 1 C26 C26 BMRB bmse010020 1 C27 C27 BMRB bmse010020 1 O28 O28 BMRB bmse010020 1 O29 O29 BMRB bmse010020 1 O30 O30 BMRB bmse010020 1 O31 O31 BMRB bmse010020 1 O32 O32 BMRB bmse010020 1 O33 O33 BMRB bmse010020 1 O34 O34 BMRB bmse010020 1 O35 O35 BMRB bmse010020 1 O36 O36 BMRB bmse010020 1 O37 O37 BMRB bmse010020 1 O38 O38 BMRB bmse010020 1 H39 H39 BMRB bmse010020 1 H40 H40 BMRB bmse010020 1 H41 H41 BMRB bmse010020 1 H42 H42 BMRB bmse010020 1 H43 H43 BMRB bmse010020 1 H44 H44 BMRB bmse010020 1 H45 H45 BMRB bmse010020 1 H46 H46 BMRB bmse010020 1 H47 H47 BMRB bmse010020 1 H48 H48 BMRB bmse010020 1 H49 H49 BMRB bmse010020 1 H50 H50 BMRB bmse010020 1 H51 H51 BMRB bmse010020 1 H52 H52 BMRB bmse010020 1 H53 H53 BMRB bmse010020 1 H54 H54 BMRB bmse010020 1 H55 H55 BMRB bmse010020 1 H56 H56 BMRB bmse010020 1 H57 H57 BMRB bmse010020 1 H58 H58 BMRB bmse010020 1 H59 H59 BMRB bmse010020 1 H60 H60 BMRB bmse010020 1 H61 H61 BMRB bmse010020 1 H62 H62 BMRB bmse010020 1 H63 H63 BMRB bmse010020 1 H64 H64 BMRB bmse010020 1 H65 H65 BMRB bmse010020 1 H66 H66 BMRB bmse010020 1 H67 H67 BMRB bmse010020 1 H68 H68 BMRB bmse010020 1 H69 H69 BMRB bmse010020 1 H70 H70 BMRB bmse010020 1 H71 H71 BMRB bmse010020 1 H72 H72 BMRB bmse010020 1 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C15 bmse010020 1 2 covalent SING C2 C16 bmse010020 1 3 covalent SING C3 C17 bmse010020 1 4 covalent SING C4 C18 bmse010020 1 5 covalent SING C5 O31 bmse010020 1 6 covalent SING C6 O32 bmse010020 1 7 covalent SING C7 O33 bmse010020 1 8 covalent SING C8 O34 bmse010020 1 9 covalent DOUB C9 C10 bmse010020 1 10 covalent SING C9 C19 bmse010020 1 11 covalent SING C10 C21 bmse010020 1 12 covalent DOUB C11 C19 bmse010020 1 13 covalent SING C11 C22 bmse010020 1 14 covalent DOUB C12 C20 bmse010020 1 15 covalent SING C12 C23 bmse010020 1 16 covalent SING C13 C20 bmse010020 1 17 covalent DOUB C13 C24 bmse010020 1 18 covalent SING C14 C25 bmse010020 1 19 covalent SING C14 O35 bmse010020 1 20 covalent SING C15 C20 bmse010020 1 21 covalent SING C15 O36 bmse010020 1 22 covalent DOUB C16 O28 bmse010020 1 23 covalent SING C16 O35 bmse010020 1 24 covalent DOUB C17 O29 bmse010020 1 25 covalent SING C17 O36 bmse010020 1 26 covalent DOUB C18 O30 bmse010020 1 27 covalent SING C18 O37 bmse010020 1 28 covalent SING C19 C26 bmse010020 1 29 covalent DOUB C21 C22 bmse010020 1 30 covalent SING C21 O31 bmse010020 1 31 covalent SING C22 O32 bmse010020 1 32 covalent DOUB C23 C27 bmse010020 1 33 covalent SING C23 O33 bmse010020 1 34 covalent SING C24 C27 bmse010020 1 35 covalent SING C24 O34 bmse010020 1 36 covalent SING C25 C26 bmse010020 1 37 covalent SING C25 O38 bmse010020 1 38 covalent SING C26 O37 bmse010020 1 39 covalent SING C27 O38 bmse010020 1 40 covalent SING C1 H39 bmse010020 1 41 covalent SING C1 H40 bmse010020 1 42 covalent SING C1 H41 bmse010020 1 43 covalent SING C2 H42 bmse010020 1 44 covalent SING C2 H43 bmse010020 1 45 covalent SING C2 H44 bmse010020 1 46 covalent SING C3 H45 bmse010020 1 47 covalent SING C3 H46 bmse010020 1 48 covalent SING C3 H47 bmse010020 1 49 covalent SING C4 H48 bmse010020 1 50 covalent SING C4 H49 bmse010020 1 51 covalent SING C4 H50 bmse010020 1 52 covalent SING C5 H51 bmse010020 1 53 covalent SING C5 H52 bmse010020 1 54 covalent SING C5 H53 bmse010020 1 55 covalent SING C6 H54 bmse010020 1 56 covalent SING C6 H55 bmse010020 1 57 covalent SING C6 H56 bmse010020 1 58 covalent SING C7 H57 bmse010020 1 59 covalent SING C7 H58 bmse010020 1 60 covalent SING C7 H59 bmse010020 1 61 covalent SING C8 H60 bmse010020 1 62 covalent SING C8 H61 bmse010020 1 63 covalent SING C8 H62 bmse010020 1 64 covalent SING C9 H63 bmse010020 1 65 covalent SING C10 H64 bmse010020 1 66 covalent SING C11 H65 bmse010020 1 67 covalent SING C12 H66 bmse010020 1 68 covalent SING C13 H67 bmse010020 1 69 covalent SING C14 H68 bmse010020 1 70 covalent SING C14 H69 bmse010020 1 71 covalent SING C15 H70 bmse010020 1 72 covalent SING C25 H71 bmse010020 1 73 covalent SING C26 H72 bmse010020 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes USDA_NMR_database 29 'Compound Number' lignin_cw_compound_29 'matching entry' bmse010020 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse010020 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010020 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 lignin_cw_compound_29 'natural abundance' 1 $lignin_cw_compound_29 Solute Saturated 1 'Sally Ralph' 'Veratrylglycerol-B-syringol ether triacetate' n/a bmse010020 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse010020 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010020 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 lignin_cw_compound_29 'natural abundance' 1 $lignin_cw_compound_29 Solute Saturated 1 'Sally Ralph' 'Veratrylglycerol-B-syringol ether triacetate' n/a bmse010020 2 2 acetone '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse010020 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010020 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 lignin_cw_compound_29 'natural abundance' 1 $lignin_cw_compound_29 Solute Saturated 1 'Sally Ralph' 'Veratrylglycerol-B-syringol ether triacetate' n/a bmse010020 3 2 DMSO '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse010020 3 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 bmse010020 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse010020 1 temperature 297 K bmse010020 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010020 _Software.ID 1 _Software.Name X-WINNMR loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID Bruker bmse010020 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010020 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_250 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_250 _NMR_spectrometer.Entry_ID bmse010020 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model WM _NMR_spectrometer.Field_strength 250 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010020 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 bmse010020 1 2 '1D 13C' no 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 bmse010020 1 3 '1D 13C' no 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 bmse010020 1 4 '1D 13C' no 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 bmse010020 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 bmse010020 _Chem_shift_reference.ID 1 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.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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 CDCl3 'residual solvent proton' ppm 7.24 internal direct 1.000000000 bmse010020 1 C 13 CDCl3 'solvent carbon' ppm 77.00 internal direct ? bmse010020 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID bmse010020 _Chem_shift_reference.ID 2 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.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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 Acetone-d6 'residual solvent methyl proton' ppm 2.04 internal direct 1.000000000 bmse010020 2 C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? bmse010020 2 stop_ save_ save_chem_shift_reference_3 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_3 _Chem_shift_reference.Entry_ID bmse010020 _Chem_shift_reference.ID 3 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.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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DMSO-d6 'residual solvent methyl proton' ppm 2.49 internal direct 1.000000000 bmse010020 3 C 13 DMSO-d6 'solvent methyl carbon' ppm 39.50 internal direct ? bmse010020 3 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_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 bmse010020 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse010020 1 2 '1D 13C' 1 $sample_1 bmse010020 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse010020 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 1 1 C2 C 13 20.75 4 AcMe bmse010020 1 2 1 1 1 1 1 C3 C 13 21.01 4 AcMe bmse010020 1 3 1 1 1 1 1 C4 C 13 21.34 4 AcMe bmse010020 1 4 1 1 1 1 1 C1 C 13 22.22 1 BB bmse010020 1 5 1 1 1 1 1 C5 C 13 55.88 1 AOMe bmse010020 1 6 1 1 1 1 1 C6 C 13 55.97 1 AOMe bmse010020 1 7 1 1 1 1 1 C7 C 13 56.08 1 BOMe bmse010020 1 8 1 1 1 1 1 C8 C 13 56.08 1 BOMe bmse010020 1 9 1 1 1 1 1 C14 C 13 63.84 1 G bmse010020 1 10 1 1 1 1 1 C15 C 13 72.38 1 BA bmse010020 1 11 1 1 1 1 1 C26 C 13 76.01 1 A bmse010020 1 12 1 1 1 1 1 C25 C 13 80.76 1 B bmse010020 1 13 1 1 1 1 1 C12 C 13 103.29 1 B2 bmse010020 1 14 1 1 1 1 1 C13 C 13 103.29 1 B6 bmse010020 1 15 1 1 1 1 1 C11 C 13 110.70 1 A2 bmse010020 1 16 1 1 1 1 1 C10 C 13 111.02 1 A5 bmse010020 1 17 1 1 1 1 1 C9 C 13 119.92 1 A6 bmse010020 1 18 1 1 1 1 1 C19 C 13 129.64 1 A1 bmse010020 1 19 1 1 1 1 1 C20 C 13 136.22 1 B1 bmse010020 1 20 1 1 1 1 1 C27 C 13 137.37 1 B4 bmse010020 1 21 1 1 1 1 1 C22 C 13 148.89 1 A3 bmse010020 1 22 1 1 1 1 1 C21 C 13 149.10 1 A4 bmse010020 1 23 1 1 1 1 1 C23 C 13 152.88 1 B3 bmse010020 1 24 1 1 1 1 1 C24 C 13 152.88 1 B5 bmse010020 1 25 1 1 1 1 1 C16 C 13 169.76 4 AcC=O bmse010020 1 26 1 1 1 1 1 C17 C 13 170.15 4 AcC=O bmse010020 1 27 1 1 1 1 1 C18 C 13 170.57 4 AcC=O bmse010020 1 28 1 1 1 1 1 H42 H 1 1.92 4 AcMe bmse010020 1 29 1 1 1 1 1 H43 H 1 1.92 4 AcMe bmse010020 1 30 1 1 1 1 1 H44 H 1 1.92 4 AcMe bmse010020 1 31 1 1 1 1 1 H45 H 1 2.00 4 AcMe bmse010020 1 32 1 1 1 1 1 H46 H 1 2.00 4 AcMe bmse010020 1 33 1 1 1 1 1 H47 H 1 2.00 4 AcMe bmse010020 1 34 1 1 1 1 1 H48 H 1 2.07 4 AcMe bmse010020 1 35 1 1 1 1 1 H49 H 1 2.07 4 AcMe bmse010020 1 36 1 1 1 1 1 H50 H 1 2.07 4 AcMe bmse010020 1 37 1 1 1 1 1 H39 H 1 1.51 1 BB bmse010020 1 38 1 1 1 1 1 H40 H 1 1.51 1 BB bmse010020 1 39 1 1 1 1 1 H41 H 1 1.51 1 BB bmse010020 1 40 1 1 1 1 1 H51 H 1 3.86 1 OMe bmse010020 1 41 1 1 1 1 1 H52 H 1 3.86 1 OMe bmse010020 1 42 1 1 1 1 1 H53 H 1 3.86 1 OMe bmse010020 1 43 1 1 1 1 1 H54 H 1 3.86 1 OMe bmse010020 1 44 1 1 1 1 1 H55 H 1 3.86 1 OMe bmse010020 1 45 1 1 1 1 1 H56 H 1 3.86 1 OMe bmse010020 1 46 1 1 1 1 1 H57 H 1 3.80 1 BOMe bmse010020 1 47 1 1 1 1 1 H58 H 1 3.80 1 BOMe bmse010020 1 48 1 1 1 1 1 H59 H 1 3.80 1 BOMe bmse010020 1 49 1 1 1 1 1 H60 H 1 3.80 1 BOMe bmse010020 1 50 1 1 1 1 1 H61 H 1 3.80 1 BOMe bmse010020 1 51 1 1 1 1 1 H62 H 1 3.80 1 BOMe bmse010020 1 52 1 1 1 1 1 H68 H 1 4.29 1 G2 bmse010020 1 53 1 1 1 1 1 H70 H 1 5.79 1 BA bmse010020 1 54 1 1 1 1 1 H72 H 1 6.11 1 A bmse010020 1 55 1 1 1 1 1 H71 H 1 4.59 1 B bmse010020 1 56 1 1 1 1 1 H66 H 1 6.55 1 B2 bmse010020 1 57 1 1 1 1 1 H67 H 1 6.55 1 B6 bmse010020 1 58 1 1 1 1 1 H65 H 1 6.94 1 A2 bmse010020 1 59 1 1 1 1 1 H64 H 1 6.81 1 A5 bmse010020 1 60 1 1 1 1 1 H63 H 1 6.95 1 A6 bmse010020 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse010020 1 1 2 bmse010020 1 1 3 bmse010020 1 2 25 bmse010020 1 2 26 bmse010020 1 2 27 bmse010020 1 3 28 bmse010020 1 3 29 bmse010020 1 3 30 bmse010020 1 3 31 bmse010020 1 3 32 bmse010020 1 3 33 bmse010020 1 3 34 bmse010020 1 3 35 bmse010020 1 3 36 bmse010020 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 bmse010020 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '1D 13C' 2 $sample_2 bmse010020 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse010020 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 1 1 C2 C 13 20.62 4 AcMe bmse010020 2 2 1 1 1 1 1 C3 C 13 20.96 4 AcMe bmse010020 2 3 1 1 1 1 1 C4 C 13 21.14 4 AcMe bmse010020 2 4 1 1 1 1 1 C1 C 13 22.58 1 BB bmse010020 2 5 1 1 1 1 1 C5 C 13 56.02 1 AOMe bmse010020 2 6 1 1 1 1 1 C6 C 13 56.02 1 AOMe bmse010020 2 7 1 1 1 1 1 C7 C 13 56.33 1 BOMe bmse010020 2 8 1 1 1 1 1 C8 C 13 56.33 1 BOMe bmse010020 2 9 1 1 1 1 1 C14 C 13 64.43 1 G bmse010020 2 10 1 1 1 1 1 C15 C 13 72.70 1 BA bmse010020 2 11 1 1 1 1 1 C26 C 13 76.69 1 A bmse010020 2 12 1 1 1 1 1 C25 C 13 81.52 1 B bmse010020 2 13 1 1 1 1 1 C12 C 13 103.91 1 B2 bmse010020 2 14 1 1 1 1 1 C13 C 13 103.91 1 B6 bmse010020 2 15 1 1 1 1 1 C11 C 13 112.03 1 A2 bmse010020 2 16 1 1 1 1 1 C10 C 13 112.31 1 A5 bmse010020 2 17 1 1 1 1 1 C9 C 13 120.59 1 A6 bmse010020 2 18 1 1 1 1 1 C19 C 13 130.68 1 A1 bmse010020 2 19 1 1 1 1 1 C20 C 13 137.06 1 B1 bmse010020 2 20 1 1 1 1 1 C27 C 13 138.53 1 B4 bmse010020 2 21 1 1 1 1 1 C22 C 13 150.05 1 A3 bmse010020 2 22 1 1 1 1 1 C21 C 13 150.25 1 A4 bmse010020 2 23 1 1 1 1 1 C23 C 13 153.68 1 B3 bmse010020 2 24 1 1 1 1 1 C24 C 13 153.68 1 B5 bmse010020 2 25 1 1 1 1 1 C16 C 13 169.78 4 AcC=O bmse010020 2 26 1 1 1 1 1 C17 C 13 170.14 4 AcC=O bmse010020 2 27 1 1 1 1 1 C18 C 13 170.59 4 AcC=O bmse010020 2 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse010020 2 1 2 bmse010020 2 1 3 bmse010020 2 2 25 bmse010020 2 2 26 bmse010020 2 2 27 bmse010020 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID bmse010020 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3 loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 '1D 13C' 3 $sample_3 bmse010020 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse010020 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 1 1 C2 C 13 20.36 4 AcMe bmse010020 3 2 1 1 1 1 1 C3 C 13 20.62 4 AcMe bmse010020 3 3 1 1 1 1 1 C4 C 13 20.96 4 AcMe bmse010020 3 4 1 1 1 1 1 C1 C 13 22.03 1 BB bmse010020 3 5 1 1 1 1 1 C5 C 13 55.43 1 AOMe bmse010020 3 6 1 1 1 1 1 C6 C 13 55.50 1 AOMe bmse010020 3 7 1 1 1 1 1 C7 C 13 55.80 1 BOMe bmse010020 3 8 1 1 1 1 1 C8 C 13 55.80 1 BOMe bmse010020 3 9 1 1 1 1 1 C14 C 13 63.36 1 G bmse010020 3 10 1 1 1 1 1 C15 C 13 71.70 1 BA bmse010020 3 11 1 1 1 1 1 C26 C 13 75.65 1 A bmse010020 3 12 1 1 1 1 1 C25 C 13 80.30 1 B bmse010020 3 13 1 1 1 1 1 C12 C 13 102.90 1 B2 bmse010020 3 14 1 1 1 1 1 C13 C 13 102.90 1 B6 bmse010020 3 15 1 1 1 1 1 C11 C 13 110.80 1 A2 bmse010020 3 16 1 1 1 1 1 C10 C 13 111.51 1 A5 bmse010020 3 17 1 1 1 1 1 C9 C 13 119.58 1 A6 bmse010020 3 18 1 1 1 1 1 C19 C 13 129.28 1 A1 bmse010020 3 19 1 1 1 1 1 C20 C 13 135.43 1 B1 bmse010020 3 20 1 1 1 1 1 C27 C 13 137.28 1 B4 bmse010020 3 21 1 1 1 1 1 C22 C 13 148.53 1 A3 bmse010020 3 22 1 1 1 1 1 C21 C 13 148.74 1 A4 bmse010020 3 23 1 1 1 1 1 C23 C 13 152.27 1 B3 bmse010020 3 24 1 1 1 1 1 C24 C 13 152.27 1 B5 bmse010020 3 25 1 1 1 1 1 C16 C 13 169.11 4 AcC=O bmse010020 3 26 1 1 1 1 1 C17 C 13 169.52 4 AcC=O bmse010020 3 27 1 1 1 1 1 C18 C 13 169.89 4 AcC=O bmse010020 3 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse010020 3 1 2 bmse010020 3 1 3 bmse010020 3 2 25 bmse010020 3 2 26 bmse010020 3 2 27 bmse010020 3 stop_ save_