data_bmse010479 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010479 _Entry.Title lignin_cw_compound_2046 _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2013-01-09 _Entry.Last_release_date 2013-04-05 _Entry.Original_release_date 2013-01-17 _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.Details ? _Entry.BMRB_internal_directory_name lignin_cw_compound_2046 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 John Ralph ? ? bmse010479 2 Sally Ralph ? ? bmse010479 3 Stephane Quideau ? ? bmse010479 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 bmse010479 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse010479 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 17 bmse010479 '1H chemical shifts' 2 bmse010479 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 . . 2013-01-17 2009-05-26 original BMRB 'Original spectra from MMC' bmse010479 2 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010479 3 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010479 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010479 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.PubMed_ID ? _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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sally Ralph ? A. ? bmse010479 1 2 John Ralph ? ? ? bmse010479 1 3 Larry Landucci ? L. ? bmse010479 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010479 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_2046 _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 lignin_cw_compound_2046 1 $lignin_cw_compound_2046 yes native no no ? ? ? bmse010479 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lignin_cw_compound_2046 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_2046 _Entity.Entry_ID bmse010479 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name lignin_cw_compound_2046 _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 bmse010479 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 bmse010479 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $lignin_cw_compound_2046 . n/a 'multiple natural sources' yes 'not applicable' n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010479 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 bmse010479 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $lignin_cw_compound_2046 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010479 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 bmse010479 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name lignin_cw_compound_2046 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse010479 _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C28H36O10/c1-6-33-18(3)37-21-12-10-20(17-24(21)32-5)26(29)27(28(30)34-7-2)38-22-11-8-19(16-23(22)31-4)9-13-25-35-14-15-36-25/h8-13,16-18,25-27,29H,6-7,14-15H2,1-5H3/b13-9+ ; _Chem_comp.Mon_nstd_flag ? _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.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C28 H36 O10' _Chem_comp.Formula_weight 532.57944 _Chem_comp.Formula_mono_iso_wt_nat 532.2308473766 _Chem_comp.Formula_mono_iso_wt_13C 560.324782835 _Chem_comp.Formula_mono_iso_wt_15N 532.2308473766 _Chem_comp.Formula_mono_iso_wt_13C_15N 560.324782835 _Chem_comp.Image_file_name bmse010479.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmse010479.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details 'b-O-4 Dimers, 3-Carbon Sidechain' _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Unnamed synonym bmse010479 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical CCOC(C)OC1=C(C=C(C=C1)C(C(C(=O)OCC)OC2=C(C=C(C=C2)C=CC3OCCO3)OC)O)OC bmse010479 1 Isomeric CCOC(C)OC1=C(C=C(C=C1)C(C(C(=O)OCC)OC2=C(C=C(C=C2)C=CC3OCCO3)OC)O)OC bmse010479 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _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_y _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 ? C ? ? ? ? 250.4682 8.6128 ? ? ? 1 bmse010479 1 C2 ? C ? ? ? ? 331.0092 241.1128 ? ? ? 2 bmse010479 1 C3 ? C ? ? ? ? 250.4682 101.6128 ? ? ? 3 bmse010479 1 C4 ? C ? ? ? ? 223.6221 365.1128 ? ? ? 4 bmse010479 1 C5 ? C ? ? ? ? 116.2350 148.1128 ? ? ? 5 bmse010479 1 C6 ? C ? ? ? ? 250.4682 39.6128 ? ? ? 6 bmse010479 1 C7 ? C ? ? ? ? 304.1632 225.6128 ? ? ? 7 bmse010479 1 C8 ? C ? ? ? ? 304.1632 287.6128 ? ? ? 8 bmse010479 1 C9 ? C ? ? ? ? 331.0092 334.1128 ? ? ? 9 bmse010479 1 C10 ? C ? ? ? ? 223.6221 179.1128 ? ? ? 10 bmse010479 1 C11 ? C ? ? ? ? 277.3173 272.1128 ? ? ? 11 bmse010479 1 C12 ? C ? ? ? ? 223.6221 148.1128 ? ? ? 12 bmse010479 1 C13 ? C ? ? ? ? 357.8553 318.6128 ? ? ? 13 bmse010479 1 C14 ? C ? ? ? ? 418.2650 371.3872 ? ? ? 14 bmse010479 1 C15 ? C ? ? ? ? 433.7650 344.5412 ? ? ? 15 bmse010479 1 C16 ? C ? ? ? ? 277.3173 334.1128 ? ? ? 16 bmse010479 1 C17 ? C ? ? ? ? 169.9301 179.1128 ? ? ? 17 bmse010479 1 C18 ? C ? ? ? ? 223.6221 86.1128 ? ? ? 18 bmse010479 1 C19 ? C ? ? ? ? 304.1632 318.6128 ? ? ? 19 bmse010479 1 C20 ? C ? ? ? ? 196.7762 194.6128 ? ? ? 20 bmse010479 1 C21 ? C ? ? ? ? 196.7762 132.6128 ? ? ? 21 bmse010479 1 C22 ? C ? ? ? ? 250.4682 287.6128 ? ? ? 22 bmse010479 1 C23 ? C ? ? ? ? 250.4682 318.6128 ? ? ? 23 bmse010479 1 C24 ? C ? ? ? ? 169.9301 148.1128 ? ? ? 24 bmse010479 1 C25 ? C ? ? ? ? 384.7043 334.1128 ? ? ? 25 bmse010479 1 C26 ? C ? ? ? ? 196.7762 225.6128 ? ? ? 26 bmse010479 1 C27 ? C ? ? ? ? 223.6221 241.1128 ? ? ? 27 bmse010479 1 C28 ? C ? ? ? ? 250.4682 225.6128 ? ? ? 28 bmse010479 1 O29 ? O ? ? ? ? 169.9301 241.1128 ? ? ? 29 bmse010479 1 O30 ? O ? ? ? ? 250.4682 194.6128 ? ? ? 30 bmse010479 1 O31 ? O ? ? ? ? 223.6221 334.1128 ? ? ? 31 bmse010479 1 O32 ? O ? ? ? ? 143.0811 132.6128 ? ? ? 32 bmse010479 1 O33 ? O ? ? ? ? 223.6221 55.1128 ? ? ? 33 bmse010479 1 O34 ? O ? ? ? ? 277.3173 241.1128 ? ? ? 34 bmse010479 1 O35 ? O ? ? ? ? 387.9438 364.9423 ? ? ? 35 bmse010479 1 O36 ? O ? ? ? ? 413.0229 321.5020 ? ? ? 36 bmse010479 1 O37 ? O ? ? ? ? 196.7762 101.6128 ? ? ? 37 bmse010479 1 O38 ? O ? ? ? ? 223.6221 272.1128 ? ? ? 38 bmse010479 1 H39 ? H ? ? ? ? 231.2482 8.6128 ? ? ? 39 bmse010479 1 H40 ? H ? ? ? ? 250.4682 -10.6072 ? ? ? 40 bmse010479 1 H41 ? H ? ? ? ? 269.6881 8.6128 ? ? ? 41 bmse010479 1 H42 ? H ? ? ? ? 340.6194 224.4679 ? ? ? 42 bmse010479 1 H43 ? H ? ? ? ? 347.6541 250.7230 ? ? ? 43 bmse010479 1 H44 ? H ? ? ? ? 321.3990 257.7577 ? ? ? 44 bmse010479 1 H45 ? H ? ? ? ? 260.0784 84.9679 ? ? ? 45 bmse010479 1 H46 ? H ? ? ? ? 267.1130 111.2230 ? ? ? 46 bmse010479 1 H47 ? H ? ? ? ? 240.8579 118.2577 ? ? ? 47 bmse010479 1 H48 ? H ? ? ? ? 242.8421 365.1128 ? ? ? 48 bmse010479 1 H49 ? H ? ? ? ? 223.6221 384.3328 ? ? ? 49 bmse010479 1 H50 ? H ? ? ? ? 204.4021 365.1128 ? ? ? 50 bmse010479 1 H51 ? H ? ? ? ? 125.8453 164.7577 ? ? ? 51 bmse010479 1 H52 ? H ? ? ? ? 99.5902 157.7230 ? ? ? 52 bmse010479 1 H53 ? H ? ? ? ? 106.6248 131.4679 ? ? ? 53 bmse010479 1 H54 ? H ? ? ? ? 269.3961 36.2752 ? ? ? 54 bmse010479 1 H55 ? H ? ? ? ? 257.0419 57.6736 ? ? ? 55 bmse010479 1 H56 ? H ? ? ? ? 291.8088 210.8895 ? ? ? 56 bmse010479 1 H57 ? H ? ? ? ? 316.5177 210.8895 ? ? ? 57 bmse010479 1 H58 ? H ? ? ? ? 320.8083 278.0029 ? ? ? 58 bmse010479 1 H59 ? H ? ? ? ? 331.0092 353.3328 ? ? ? 59 bmse010479 1 H60 ? H ? ? ? ? 240.2672 188.7227 ? ? ? 60 bmse010479 1 H61 ? H ? ? ? ? 277.3177 252.8928 ? ? ? 61 bmse010479 1 H62 ? H ? ? ? ? 240.2672 138.5029 ? ? ? 62 bmse010479 1 H63 ? H ? ? ? ? 357.8548 299.3928 ? ? ? 63 bmse010479 1 H64 ? H ? ? ? ? 435.8232 379.2048 ? ? ? 64 bmse010479 1 H65 ? H ? ? ? ? 412.3256 389.6665 ? ? ? 65 bmse010479 1 H66 ? H ? ? ? ? 446.6263 330.2585 ? ? ? 66 bmse010479 1 H67 ? H ? ? ? ? 449.3139 355.8389 ? ? ? 67 bmse010479 1 H68 ? H ? ? ? ? 277.3177 353.3328 ? ? ? 68 bmse010479 1 H69 ? H ? ? ? ? 153.2851 188.7227 ? ? ? 69 bmse010479 1 H70 ? H ? ? ? ? 206.9771 76.5029 ? ? ? 70 bmse010479 1 H71 ? H ? ? ? ? 385.7092 314.9191 ? ? ? 71 bmse010479 1 H72 ? H ? ? ? ? 180.1311 216.0029 ? ? ? 72 bmse010479 1 H73 ? H ? ? ? ? 206.9771 250.7227 ? ? ? 73 bmse010479 1 H74 ? H ? ? ? ? 169.9304 260.3328 ? ? ? 74 bmse010479 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 ? bmse010479 1 C2 C2 ? bmse010479 1 C3 C3 ? bmse010479 1 C4 C4 ? bmse010479 1 C5 C5 ? bmse010479 1 C6 C6 ? bmse010479 1 C7 C7 ? bmse010479 1 C8 C8 ? bmse010479 1 C9 C9 ? bmse010479 1 C10 C10 ? bmse010479 1 C11 C11 ? bmse010479 1 C12 C12 ? bmse010479 1 C13 C13 ? bmse010479 1 C14 C14 ? bmse010479 1 C15 C15 ? bmse010479 1 C16 C16 ? bmse010479 1 C17 C17 ? bmse010479 1 C18 C18 ? bmse010479 1 C19 C19 ? bmse010479 1 C20 C20 ? bmse010479 1 C21 C21 ? bmse010479 1 C22 C22 ? bmse010479 1 C23 C23 ? bmse010479 1 C24 C24 ? bmse010479 1 C25 C25 ? bmse010479 1 C26 C26 ? bmse010479 1 C27 C27 ? bmse010479 1 C28 C28 ? bmse010479 1 O29 O29 ? bmse010479 1 O30 O30 ? bmse010479 1 O31 O31 ? bmse010479 1 O32 O32 ? bmse010479 1 O33 O33 ? bmse010479 1 O34 O34 ? bmse010479 1 O35 O35 ? bmse010479 1 O36 O36 ? bmse010479 1 O37 O37 ? bmse010479 1 O38 O38 ? bmse010479 1 H39 H39 ? bmse010479 1 H40 H40 ? bmse010479 1 H41 H41 ? bmse010479 1 H42 H42 ? bmse010479 1 H43 H43 ? bmse010479 1 H44 H44 ? bmse010479 1 H45 H45 ? bmse010479 1 H46 H46 ? bmse010479 1 H47 H47 ? bmse010479 1 H48 H48 ? bmse010479 1 H49 H49 ? bmse010479 1 H50 H50 ? bmse010479 1 H51 H51 ? bmse010479 1 H52 H52 ? bmse010479 1 H53 H53 ? bmse010479 1 H54 H54 ? bmse010479 1 H55 H55 ? bmse010479 1 H56 H56 ? bmse010479 1 H57 H57 ? bmse010479 1 H58 H58 ? bmse010479 1 H59 H59 ? bmse010479 1 H60 H60 ? bmse010479 1 H61 H61 ? bmse010479 1 H62 H62 ? bmse010479 1 H63 H63 ? bmse010479 1 H64 H64 ? bmse010479 1 H65 H65 ? bmse010479 1 H66 H66 ? bmse010479 1 H67 H67 ? bmse010479 1 H68 H68 ? bmse010479 1 H69 H69 ? bmse010479 1 H70 H70 ? bmse010479 1 H71 H71 ? bmse010479 1 H72 H72 ? bmse010479 1 H73 H73 ? bmse010479 1 H74 H74 ? bmse010479 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C6 ? bmse010479 1 2 covalent SING C2 C7 ? bmse010479 1 3 covalent SING C3 C18 ? bmse010479 1 4 covalent SING C4 O31 ? bmse010479 1 5 covalent SING C5 O32 ? bmse010479 1 6 covalent SING C6 O33 ? bmse010479 1 7 covalent SING C7 O34 ? bmse010479 1 8 covalent DOUB C8 C11 ? bmse010479 1 9 covalent SING C8 C19 ? bmse010479 1 10 covalent DOUB C9 C13 ? bmse010479 1 11 covalent SING C9 C19 ? bmse010479 1 12 covalent DOUB C10 C12 ? bmse010479 1 13 covalent SING C10 C20 ? bmse010479 1 14 covalent SING C11 C22 ? bmse010479 1 15 covalent SING C12 C21 ? bmse010479 1 16 covalent SING C13 C25 ? bmse010479 1 17 covalent SING C14 C15 ? bmse010479 1 18 covalent SING C14 O35 ? bmse010479 1 19 covalent SING C15 O36 ? bmse010479 1 20 covalent DOUB C16 C19 ? bmse010479 1 21 covalent SING C16 C23 ? bmse010479 1 22 covalent DOUB C17 C20 ? bmse010479 1 23 covalent SING C17 C24 ? bmse010479 1 24 covalent SING C18 O33 ? bmse010479 1 25 covalent SING C18 O37 ? bmse010479 1 26 covalent SING C20 C26 ? bmse010479 1 27 covalent DOUB C21 C24 ? bmse010479 1 28 covalent SING C21 O37 ? bmse010479 1 29 covalent DOUB C22 C23 ? bmse010479 1 30 covalent SING C22 O38 ? bmse010479 1 31 covalent SING C23 O31 ? bmse010479 1 32 covalent SING C24 O32 ? bmse010479 1 33 covalent SING C25 O35 ? bmse010479 1 34 covalent SING C25 O36 ? bmse010479 1 35 covalent SING C26 C27 ? bmse010479 1 36 covalent SING C26 O29 ? bmse010479 1 37 covalent SING C27 C28 ? bmse010479 1 38 covalent SING C27 O38 ? bmse010479 1 39 covalent DOUB C28 O30 ? bmse010479 1 40 covalent SING C28 O34 ? bmse010479 1 41 covalent SING C1 H39 ? bmse010479 1 42 covalent SING C1 H40 ? bmse010479 1 43 covalent SING C1 H41 ? bmse010479 1 44 covalent SING C2 H42 ? bmse010479 1 45 covalent SING C2 H43 ? bmse010479 1 46 covalent SING C2 H44 ? bmse010479 1 47 covalent SING C3 H45 ? bmse010479 1 48 covalent SING C3 H46 ? bmse010479 1 49 covalent SING C3 H47 ? bmse010479 1 50 covalent SING C4 H48 ? bmse010479 1 51 covalent SING C4 H49 ? bmse010479 1 52 covalent SING C4 H50 ? bmse010479 1 53 covalent SING C5 H51 ? bmse010479 1 54 covalent SING C5 H52 ? bmse010479 1 55 covalent SING C5 H53 ? bmse010479 1 56 covalent SING C6 H54 ? bmse010479 1 57 covalent SING C6 H55 ? bmse010479 1 58 covalent SING C7 H56 ? bmse010479 1 59 covalent SING C7 H57 ? bmse010479 1 60 covalent SING C8 H58 ? bmse010479 1 61 covalent SING C9 H59 ? bmse010479 1 62 covalent SING C10 H60 ? bmse010479 1 63 covalent SING C11 H61 ? bmse010479 1 64 covalent SING C12 H62 ? bmse010479 1 65 covalent SING C13 H63 ? bmse010479 1 66 covalent SING C14 H64 ? bmse010479 1 67 covalent SING C14 H65 ? bmse010479 1 68 covalent SING C15 H66 ? bmse010479 1 69 covalent SING C15 H67 ? bmse010479 1 70 covalent SING C16 H68 ? bmse010479 1 71 covalent SING C17 H69 ? bmse010479 1 72 covalent SING C18 H70 ? bmse010479 1 73 covalent SING C25 H71 ? bmse010479 1 74 covalent SING C26 H72 ? bmse010479 1 75 covalent SING C27 H73 ? bmse010479 1 76 covalent SING O29 H74 ? bmse010479 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes USDA_NMR_database 2046 'Compound Number' ? lignin_cw_compound_2046 ? 'matching entry' ? bmse010479 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 bmse010479 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010479 _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.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 Unnamed 'natural abundance' 1 $lignin_cw_compound_2046 ? Solute Saturated ? ? 1 ? 'John Ralph Lab' Unnamed n/a bmse010479 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010479 1 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 bmse010479 _Sample_condition_list.ID 1 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 1 297 ? K bmse010479 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010479 _Software.ID 1 _Software.Name X-WINNMR _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker ? ? bmse010479 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010479 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_360 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_360 _NMR_spectrometer.Entry_ID bmse010479 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Field_strength 360 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010479 _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.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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010479 1 2 '1D 13C' yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010479 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 bmse010479 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 CDCl3 'residual solvent proton' ppm 7.24 internal direct 1.000000000 ? ? ? bmse010479 1 C 13 CDCl3 'solvent carbon' ppm 77.00 internal direct ? ? ? ? bmse010479 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 bmse010479 _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 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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 bmse010479 1 2 '1D 13C' 1 $sample_1 bmse010479 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse010479 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.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 C4 C 13 55.59 ? ? 1 ? ? ? OMe ? bmse010479 1 2 1 1 1 C5 C 13 55.59 ? ? 1 ? ? ? OMe ? bmse010479 1 3 1 1 1 C6 C 13 61.86 ? ? 1 ? ? ? CH2 ? bmse010479 1 4 1 1 1 C14 C 13 74.51 ? ? 1 ? ? ? CH2 ? bmse010479 1 5 1 1 1 C26 C 13 84.39 ? ? 1 ? ? ? A ? bmse010479 1 6 1 1 1 C27 C 13 100.94 ? ? 1 ? ? ? B ? bmse010479 1 7 1 1 1 CX1 C 13 109.98 ? ? 1 ? ? ? CX 'Unassigned by author' bmse010479 1 8 1 1 1 CX2 C 13 110.69 ? ? 1 ? ? ? CX 'Unassigned by author' bmse010479 1 9 1 1 1 CX3 C 13 116.92 ? ? 1 ? ? ? CX 'Unassigned by author' bmse010479 1 10 1 1 1 CX4 C 13 118.70 ? ? 1 ? ? ? CX 'Unassigned by author' bmse010479 1 11 1 1 1 CX5 C 13 124.14 ? ? 1 ? ? ? CX 'Unassigned by author' bmse010479 1 12 1 1 1 CX6 C 13 132.73 ? ? 1 ? ? ? CX 'Unassigned by author' bmse010479 1 13 1 1 1 CX7 C 13 134.06 ? ? 1 ? ? ? CX 'Unassigned by author' bmse010479 1 14 1 1 1 CX8 C 13 145.67 ? ? 1 ? ? ? CX 'Unassigned by author' bmse010479 1 15 1 1 1 CX9 C 13 147.26 ? ? 1 ? ? ? CX 'Unassigned by author' bmse010479 1 16 1 1 1 CX10 C 13 149.92 ? ? 1 ? ? ? CX 'Unassigned by author' bmse010479 1 17 1 1 1 CX11 C 13 150.00 ? ? 1 ? ? ? CX 'Unassigned by author' bmse010479 1 18 1 1 1 H73 H 1 4.56 ? ? 1 ? ? ? B ? bmse010479 1 19 1 1 1 H72 H 1 5.06 ? ? 1 ? ? ? A ? bmse010479 1 stop_ save_