data_bmse010489 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010489 _Entry.Title lignin_cw_compound_2061 _Entry.Version_type original _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2013-01-09 _Entry.Last_release_date 2013-01-17 _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_2061 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 ? ? bmse010489 2 Sally Ralph ? ? bmse010489 3 Stephane Quideau ? ? bmse010489 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 bmse010489 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010489 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 126 bmse010489 "1H chemical shifts" 39 bmse010489 stop_ loop_ _Release.Release_number _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" bmse010489 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010489 _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. ? bmse010489 1 2 John Ralph ? ? ? bmse010489 1 3 Larry Landucci ? L. ? bmse010489 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010489 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_2061 _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_2061 1 $lignin_cw_compound_2061 yes native no no ? ? ? bmse010489 1 stop_ save_ save_lignin_cw_compound_2061 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_2061 _Entity.Entry_ID bmse010489 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name lignin_cw_compound_2061 _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 bmse010489 1 stop_ save_ 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 bmse010489 _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_2061 . n/a "multiple natural sources" yes "not applicable" n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010489 1 stop_ save_ 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 bmse010489 _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_2061 . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010489 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse010489 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name lignin_cw_compound_2061 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse010489 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C43H40O12/c1-27(44)53-33-15-8-29(9-16-33)12-20-40(46)51-22-6-7-31-23-35-36(26-52-41(47)21-13-30-10-17-34(18-11-30)54-28(2)45)42(55-43(35)39(24-31)50-5)32-14-19-37(48-3)38(25-32)49-4/h6-21,23-25,36,42H,22,26H2,1-5H3/b7-6+,20-12+,21-13+/t36-,42?/m1/s1 ; _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 'C43 H40 O12' _Chem_comp.Formula_weight 748.7705 _Chem_comp.Formula_mono_iso_wt_nat 748.2519767492 _Chem_comp.Formula_mono_iso_wt_13C 791.3962347746 _Chem_comp.Formula_mono_iso_wt_15N 748.2519767492 _Chem_comp.Formula_mono_iso_wt_13C_15N 791.3962347746 _Chem_comp.Image_file_name standards/lignin_cw_compound_2061/lit/jr_2061.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/lignin_cw_compound_2061/lit/jr_2061.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _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 bmse010489 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical ; CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC=CC2=CC4=C(C(=C2)OC)OC(C3=CC(=C(C=C3)OC)OC)[C@@H]4COC(C=CC5=CC=C(C=C5)OC(C)=O)=O ; bmse010489 1 Isomeric ; CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC=CC2=CC4=C(C(=C2)OC)OC(C3=CC(=C(C=C3)OC)OC)[C@@H]4COC(C=CC5=CC=C(C=C5)OC(C)=O)=O ; bmse010489 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.Entry_ID _Chem_comp_atom.Comp_ID C1 ? C ? ? ? ? 8.7172 264.4380 ? ? ? bmse010489 1 C2 ? C ? ? ? ? 302.8376 17.5620 ? ? ? bmse010489 1 C3 ? C ? ? ? ? 541.2828 316.6860 ? ? ? bmse010489 1 C4 ? C ? ? ? ? 527.2828 243.9392 ? ? ? bmse010489 1 C5 ? C ? ? ? ? 323.9496 362.4380 ? ? ? bmse010489 1 C6 ? C ? ? ? ? 275.4536 306.4380 ? ? ? bmse010489 1 C7 ? C ? ? ? ? 299.7016 320.4380 ? ? ? bmse010489 1 C8 ? C ? ? ? ? 105.7120 320.4380 ? ? ? bmse010489 1 C9 ? C ? ? ? ? 129.9600 278.4380 ? ? ? bmse010489 1 C10 ? C ? ? ? ? 341.5420 133.3140 ? ? ? bmse010489 1 C11 ? C ? ? ? ? 377.6368 100.9236 ? ? ? bmse010489 1 C12 ? C ? ? ? ? 154.2108 320.4380 ? ? ? bmse010489 1 C13 ? C ? ? ? ? 387.6384 148.3808 ? ? ? bmse010489 1 C14 ? C ? ? ? ? 323.9496 278.4380 ? ? ? bmse010489 1 C15 ? C ? ? ? ? 457.2828 316.6860 ? ? ? bmse010489 1 C16 ? C ? ? ? ? 81.4640 306.4380 ? ? ? bmse010489 1 C17 ? C ? ? ? ? 105.7120 264.4380 ? ? ? bmse010489 1 C18 ? C ? ? ? ? 322.8408 112.4736 ? ? ? bmse010489 1 C19 ? C ? ? ? ? 358.9384 80.0832 ? ? ? bmse010489 1 C20 ? C ? ? ? ? 348.2004 264.4380 ? ? ? bmse010489 1 C21 ? C ? ? ? ? 485.2828 316.6860 ? ? ? bmse010489 1 C22 ? C ? ? ? ? 178.4588 306.4380 ? ? ? bmse010489 1 C23 ? C ? ? ? ? 378.9388 174.9948 ? ? ? bmse010489 1 C24 ? C ? ? ? ? 251.2056 320.4380 ? ? ? bmse010489 1 C25 ? C ? ? ? ? 457.2828 268.1872 ? ? ? bmse010489 1 C26 ? C ? ? ? ? 407.6416 243.2896 ? ? ? bmse010489 1 C27 ? C ? ? ? ? 32.9652 278.4380 ? ? ? bmse010489 1 C28 ? C ? ? ? ? 321.5388 38.4024 ? ? ? bmse010489 1 C29 ? C ? ? ? ? 129.9600 306.4380 ? ? ? bmse010489 1 C30 ? C ? ? ? ? 368.9400 127.5404 ? ? ? bmse010489 1 C31 ? C ? ? ? ? 323.9496 306.4380 ? ? ? bmse010489 1 C32 ? C ? ? ? ? 443.2828 292.4380 ? ? ? bmse010489 1 C33 ? C ? ? ? ? 81.4640 278.4380 ? ? ? bmse010489 1 C34 ? C ? ? ? ? 331.5404 85.8596 ? ? ? bmse010489 1 C35 ? C ? ? ? ? 372.4484 278.4380 ? ? ? bmse010489 1 C36 ? C ? ? ? ? 398.9420 269.9036 ? ? ? bmse010489 1 C37 ? C ? ? ? ? 499.2828 292.4380 ? ? ? bmse010489 1 C38 ? C ? ? ? ? 485.2828 268.1872 ? ? ? bmse010489 1 C39 ? C ? ? ? ? 202.7068 320.4380 ? ? ? bmse010489 1 C40 ? C ? ? ? ? 397.6400 195.8352 ? ? ? bmse010489 1 C41 ? C ? ? ? ? 415.2828 292.4380 ? ? ? bmse010489 1 C42 ? C ? ? ? ? 348.2004 320.4380 ? ? ? bmse010489 1 C43 ? C ? ? ? ? 372.4484 306.4380 ? ? ? bmse010489 1 O44 ? O ? ? ? ? 32.9652 306.4380 ? ? ? bmse010489 1 O45 ? O ? ? ? ? 348.9368 32.6288 ? ? ? bmse010489 1 O46 ? O ? ? ? ? 202.7068 348.4380 ? ? ? bmse010489 1 O47 ? O ? ? ? ? 425.0380 190.0616 ? ? ? bmse010489 1 O48 ? O ? ? ? ? 527.2828 292.4380 ? ? ? bmse010489 1 O49 ? O ? ? ? ? 499.2828 243.9392 ? ? ? bmse010489 1 O50 ? O ? ? ? ? 348.2004 348.4380 ? ? ? bmse010489 1 O51 ? O ? ? ? ? 226.9548 306.4380 ? ? ? bmse010489 1 O52 ? O ? ? ? ? 388.9404 222.4492 ? ? ? bmse010489 1 O53 ? O ? ? ? ? 57.2160 264.4380 ? ? ? bmse010489 1 O54 ? O ? ? ? ? 312.8392 65.0192 ? ? ? bmse010489 1 O55 ? O ? ? ? ? 398.9420 314.9696 ? ? ? bmse010489 1 H56 ? H ? ? ? ? 0.0370 279.4721 ? ? ? bmse010489 1 H57 ? H ? ? ? ? -6.3169 255.7578 ? ? ? bmse010489 1 H58 ? H ? ? ? ? 17.3974 249.4039 ? ? ? bmse010489 1 H59 ? H ? ? ? ? 289.9170 29.1563 ? ? ? bmse010489 1 H60 ? H ? ? ? ? 291.2433 4.6414 ? ? ? bmse010489 1 H61 ? H ? ? ? ? 315.7581 5.9677 ? ? ? bmse010489 1 H62 ? H ? ? ? ? 556.3169 308.0058 ? ? ? bmse010489 1 H63 ? H ? ? ? ? 549.9630 331.7201 ? ? ? bmse010489 1 H64 ? H ? ? ? ? 526.2487 325.3662 ? ? ? bmse010489 1 H65 ? H ? ? ? ? 527.2828 226.5792 ? ? ? bmse010489 1 H66 ? H ? ? ? ? 544.6428 243.9392 ? ? ? bmse010489 1 H67 ? H ? ? ? ? 527.2828 261.2992 ? ? ? bmse010489 1 H68 ? H ? ? ? ? 332.6290 377.4725 ? ? ? bmse010489 1 H69 ? H ? ? ? ? 308.9151 371.1174 ? ? ? bmse010489 1 H70 ? H ? ? ? ? 315.2701 347.4035 ? ? ? bmse010489 1 H71 ? H ? ? ? ? 275.4536 289.0780 ? ? ? bmse010489 1 H72 ? H ? ? ? ? 299.7016 337.7980 ? ? ? bmse010489 1 H73 ? H ? ? ? ? 105.7120 337.7980 ? ? ? bmse010489 1 H74 ? H ? ? ? ? 144.9943 269.7581 ? ? ? bmse010489 1 H75 ? H ? ? ? ? 336.1491 149.8151 ? ? ? bmse010489 1 H76 ? H ? ? ? ? 394.6236 97.3432 ? ? ? bmse010489 1 H77 ? H ? ? ? ? 154.2112 337.7980 ? ? ? bmse010489 1 H78 ? H ? ? ? ? 404.6254 144.8015 ? ? ? bmse010489 1 H79 ? H ? ? ? ? 308.9156 269.7577 ? ? ? bmse010489 1 H80 ? H ? ? ? ? 448.6029 331.7202 ? ? ? bmse010489 1 H81 ? H ? ? ? ? 66.4297 315.1179 ? ? ? bmse010489 1 H82 ? H ? ? ? ? 105.7120 247.0780 ? ? ? bmse010489 1 H83 ? H ? ? ? ? 305.8539 116.0536 ? ? ? bmse010489 1 H84 ? H ? ? ? ? 364.3311 63.5820 ? ? ? bmse010489 1 H85 ? H ? ? ? ? 348.2008 247.0780 ? ? ? bmse010489 1 H86 ? H ? ? ? ? 493.9627 331.7202 ? ? ? bmse010489 1 H87 ? H ? ? ? ? 178.4588 289.0780 ? ? ? bmse010489 1 H88 ? H ? ? ? ? 361.9520 178.5748 ? ? ? bmse010489 1 H89 ? H ? ? ? ? 262.3647 333.7363 ? ? ? bmse010489 1 H90 ? H ? ? ? ? 240.0472 333.7368 ? ? ? bmse010489 1 H91 ? H ? ? ? ? 448.6025 253.1532 ? ? ? bmse010489 1 H92 ? H ? ? ? ? 418.3529 229.6281 ? ? ? bmse010489 1 H93 ? H ? ? ? ? 422.9553 251.4664 ? ? ? bmse010489 1 H94 ? H ? ? ? ? 386.6930 257.6019 ? ? ? bmse010489 1 H95 ? H ? ? ? ? 423.1707 307.9025 ? ? ? bmse010489 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 ? bmse010489 1 C2 C2 ? bmse010489 1 C3 C3 ? bmse010489 1 C4 C4 ? bmse010489 1 C5 C5 ? bmse010489 1 C6 C6 ? bmse010489 1 C7 C7 ? bmse010489 1 C8 C8 ? bmse010489 1 C9 C9 ? bmse010489 1 C10 C10 ? bmse010489 1 C11 C11 ? bmse010489 1 C12 C12 ? bmse010489 1 C13 C13 ? bmse010489 1 C14 C14 ? bmse010489 1 C15 C15 ? bmse010489 1 C16 C16 ? bmse010489 1 C17 C17 ? bmse010489 1 C18 C18 ? bmse010489 1 C19 C19 ? bmse010489 1 C20 C20 ? bmse010489 1 C21 C21 ? bmse010489 1 C22 C22 ? bmse010489 1 C23 C23 ? bmse010489 1 C24 C24 ? bmse010489 1 C25 C25 ? bmse010489 1 C26 C26 ? bmse010489 1 C27 C27 ? bmse010489 1 C28 C28 ? bmse010489 1 C29 C29 ? bmse010489 1 C30 C30 ? bmse010489 1 C31 C31 ? bmse010489 1 C32 C32 ? bmse010489 1 C33 C33 ? bmse010489 1 C34 C34 ? bmse010489 1 C35 C35 ? bmse010489 1 C36 C36 ? bmse010489 1 C37 C37 ? bmse010489 1 C38 C38 ? bmse010489 1 C39 C39 ? bmse010489 1 C40 C40 ? bmse010489 1 C41 C41 ? bmse010489 1 C42 C42 ? bmse010489 1 C43 C43 ? bmse010489 1 O44 O44 ? bmse010489 1 O45 O45 ? bmse010489 1 O46 O46 ? bmse010489 1 O47 O47 ? bmse010489 1 O48 O48 ? bmse010489 1 O49 O49 ? bmse010489 1 O50 O50 ? bmse010489 1 O51 O51 ? bmse010489 1 O52 O52 ? bmse010489 1 O53 O53 ? bmse010489 1 O54 O54 ? bmse010489 1 O55 O55 ? bmse010489 1 H56 H56 ? bmse010489 1 H57 H57 ? bmse010489 1 H58 H58 ? bmse010489 1 H59 H59 ? bmse010489 1 H60 H60 ? bmse010489 1 H61 H61 ? bmse010489 1 H62 H62 ? bmse010489 1 H63 H63 ? bmse010489 1 H64 H64 ? bmse010489 1 H65 H65 ? bmse010489 1 H66 H66 ? bmse010489 1 H67 H67 ? bmse010489 1 H68 H68 ? bmse010489 1 H69 H69 ? bmse010489 1 H70 H70 ? bmse010489 1 H71 H71 ? bmse010489 1 H72 H72 ? bmse010489 1 H73 H73 ? bmse010489 1 H74 H74 ? bmse010489 1 H75 H75 ? bmse010489 1 H76 H76 ? bmse010489 1 H77 H77 ? bmse010489 1 H78 H78 ? bmse010489 1 H79 H79 ? bmse010489 1 H80 H80 ? bmse010489 1 H81 H81 ? bmse010489 1 H82 H82 ? bmse010489 1 H83 H83 ? bmse010489 1 H84 H84 ? bmse010489 1 H85 H85 ? bmse010489 1 H86 H86 ? bmse010489 1 H87 H87 ? bmse010489 1 H88 H88 ? bmse010489 1 H89 H89 ? bmse010489 1 H90 H90 ? bmse010489 1 H91 H91 ? bmse010489 1 H92 H92 ? bmse010489 1 H93 H93 ? bmse010489 1 H94 H94 ? bmse010489 1 H95 H95 ? bmse010489 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 C27 ? bmse010489 1 2 covalent SING C2 C28 ? bmse010489 1 3 covalent SING C3 O48 ? bmse010489 1 4 covalent SING C4 O49 ? bmse010489 1 5 covalent SING C5 O50 ? bmse010489 1 6 covalent DOUB C6 C7 ? bmse010489 1 7 covalent SING C6 C24 ? bmse010489 1 8 covalent SING C7 C31 ? bmse010489 1 9 covalent SING C8 C16 ? bmse010489 1 10 covalent DOUB C8 C29 ? bmse010489 1 11 covalent DOUB C9 C17 ? bmse010489 1 12 covalent SING C9 C29 ? bmse010489 1 13 covalent SING C10 C18 ? bmse010489 1 14 covalent DOUB C10 C30 ? bmse010489 1 15 covalent DOUB C11 C19 ? bmse010489 1 16 covalent SING C11 C30 ? bmse010489 1 17 covalent DOUB C12 C22 ? bmse010489 1 18 covalent SING C12 C29 ? bmse010489 1 19 covalent DOUB C13 C23 ? bmse010489 1 20 covalent SING C13 C30 ? bmse010489 1 21 covalent DOUB C14 C20 ? bmse010489 1 22 covalent SING C14 C31 ? bmse010489 1 23 covalent DOUB C15 C21 ? bmse010489 1 24 covalent SING C15 C32 ? bmse010489 1 25 covalent DOUB C16 C33 ? bmse010489 1 26 covalent SING C17 C33 ? bmse010489 1 27 covalent DOUB C18 C34 ? bmse010489 1 28 covalent SING C19 C34 ? bmse010489 1 29 covalent SING C20 C35 ? bmse010489 1 30 covalent SING C21 C37 ? bmse010489 1 31 covalent SING C22 C39 ? bmse010489 1 32 covalent SING C23 C40 ? bmse010489 1 33 covalent SING C24 O51 ? bmse010489 1 34 covalent DOUB C25 C32 ? bmse010489 1 35 covalent SING C25 C38 ? bmse010489 1 36 covalent SING C36 C26 ? bmse010489 1 37 covalent SING C26 O52 ? bmse010489 1 38 covalent DOUB C27 O44 ? bmse010489 1 39 covalent SING C27 O53 ? bmse010489 1 40 covalent DOUB C28 O45 ? bmse010489 1 41 covalent SING C28 O54 ? bmse010489 1 42 covalent DOUB C31 C42 ? bmse010489 1 43 covalent SING C32 C41 ? bmse010489 1 44 covalent SING C33 O53 ? bmse010489 1 45 covalent SING C34 O54 ? bmse010489 1 46 covalent SING C35 C36 ? bmse010489 1 47 covalent DOUB C35 C43 ? bmse010489 1 48 covalent SING C36 C41 ? bmse010489 1 49 covalent DOUB C37 C38 ? bmse010489 1 50 covalent SING C37 O48 ? bmse010489 1 51 covalent SING C38 O49 ? bmse010489 1 52 covalent DOUB C39 O46 ? bmse010489 1 53 covalent SING C39 O51 ? bmse010489 1 54 covalent DOUB C40 O47 ? bmse010489 1 55 covalent SING C40 O52 ? bmse010489 1 56 covalent SING C41 O55 ? bmse010489 1 57 covalent SING C42 C43 ? bmse010489 1 58 covalent SING C42 O50 ? bmse010489 1 59 covalent SING C43 O55 ? bmse010489 1 60 covalent SING C1 H56 ? bmse010489 1 61 covalent SING C1 H57 ? bmse010489 1 62 covalent SING C1 H58 ? bmse010489 1 63 covalent SING C2 H59 ? bmse010489 1 64 covalent SING C2 H60 ? bmse010489 1 65 covalent SING C2 H61 ? bmse010489 1 66 covalent SING C3 H62 ? bmse010489 1 67 covalent SING C3 H63 ? bmse010489 1 68 covalent SING C3 H64 ? bmse010489 1 69 covalent SING C4 H65 ? bmse010489 1 70 covalent SING C4 H66 ? bmse010489 1 71 covalent SING C4 H67 ? bmse010489 1 72 covalent SING C5 H68 ? bmse010489 1 73 covalent SING C5 H69 ? bmse010489 1 74 covalent SING C5 H70 ? bmse010489 1 75 covalent SING C6 H71 ? bmse010489 1 76 covalent SING C7 H72 ? bmse010489 1 77 covalent SING C8 H73 ? bmse010489 1 78 covalent SING C9 H74 ? bmse010489 1 79 covalent SING C10 H75 ? bmse010489 1 80 covalent SING C11 H76 ? bmse010489 1 81 covalent SING C12 H77 ? bmse010489 1 82 covalent SING C13 H78 ? bmse010489 1 83 covalent SING C14 H79 ? bmse010489 1 84 covalent SING C15 H80 ? bmse010489 1 85 covalent SING C16 H81 ? bmse010489 1 86 covalent SING C17 H82 ? bmse010489 1 87 covalent SING C18 H83 ? bmse010489 1 88 covalent SING C19 H84 ? bmse010489 1 89 covalent SING C20 H85 ? bmse010489 1 90 covalent SING C21 H86 ? bmse010489 1 91 covalent SING C22 H87 ? bmse010489 1 92 covalent SING C23 H88 ? bmse010489 1 93 covalent SING C24 H89 ? bmse010489 1 94 covalent SING C24 H90 ? bmse010489 1 95 covalent SING C25 H91 ? bmse010489 1 96 covalent SING C26 H92 ? bmse010489 1 97 covalent SING C26 H93 ? bmse010489 1 98 covalent SING C36 H94 ? bmse010489 1 99 covalent SING C41 H95 ? bmse010489 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 2061 "Compound Number" ? lignin_cw_compound_2061 ? "matching entry" ? bmse010489 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 bmse010489 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010489 _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_2061 ? Solute Saturated ? ? 1 ? "John Ralph Lab" Unnamed n/a bmse010489 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010489 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010489 _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.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_2061 ? Solute Saturated ? ? 1 ? "John Ralph Lab" Unnamed n/a bmse010489 2 2 Acetone ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010489 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010489 _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.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_2061 ? Solute Saturated ? ? 1 ? "John Ralph Lab" Unnamed n/a bmse010489 3 2 DMSO ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010489 3 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse010489 _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 bmse010489 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010489 _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 ? ? bmse010489 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010489 1 stop_ save_ save_Bruker_360 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_360 _NMR_spectrometer.Entry_ID bmse010489 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Field_strength 360 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010489 _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 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010489 1 2 "1D 1H" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010489 1 3 "1D 13C" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010489 1 4 "1D 13C" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010489 1 stop_ save_ 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 bmse010489 _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 ? ? ? bmse010489 1 C 13 CDCl3 "solvent carbon" ppm 77.00 internal direct ? ? ? ? bmse010489 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 bmse010489 _Chem_shift_reference.ID 2 _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 Acetone-d6 "residual solvent methyl proton" ppm 2.04 internal direct 1.000000000 ? ? ? bmse010489 2 C 13 Acetone-d6 "solvent methyl carbon" ppm 29.83 internal direct ? ? ? ? bmse010489 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 bmse010489 _Chem_shift_reference.ID 3 _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 DMSO-d6 "residual solvent methyl proton" ppm 2.49 internal direct 1.000000000 ? ? ? bmse010489 3 C 13 DMSO-d6 "solvent methyl carbon" ppm 39.50 internal direct ? ? ? ? bmse010489 3 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 bmse010489 _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 13C" 1 $sample_1 bmse010489 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 ? ? bmse010489 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 C2 C 13 21.08 ? ? 1 ? ? ? C4AcMe ? bmse010489 1 2 1 1 1 C1 C 13 21.08 ? ? 1 ? ? ? D4AcMe ? bmse010489 1 3 1 1 1 C36 C 13 50.45 ? ? 1 ? ? ? B ? bmse010489 1 4 1 1 1 C4 C 13 55.97 ? ? 1 ? ? ? A3OMe ? bmse010489 1 5 1 1 1 C3 C 13 56.00 ? ? 1 ? ? ? A4OMe ? bmse010489 1 6 1 1 1 C5 C 13 56.13 ? ? 1 ? ? ? B3OMe ? bmse010489 1 7 1 1 1 C22 C 13 65.31 ? ? 1 ? ? ? BG ? bmse010489 1 8 1 1 1 C26 C 13 65.56 ? ? 1 ? ? ? G ? bmse010489 1 9 1 1 1 C42 C 13 88.94 ? ? 1 ? ? ? A ? bmse010489 1 10 1 1 1 C25 C 13 109.53 ? ? 1 ? ? ? A2 ? bmse010489 1 11 1 1 1 C24 C 13 110.96 ? ? 1 ? ? ? B2 ? bmse010489 1 12 1 1 1 C19 C 13 111.26 ? ? 1 ? ? ? A5 ? bmse010489 1 13 1 1 1 C23 C 13 115.41 ? ? 1 ? ? ? B6 ? bmse010489 1 14 1 1 1 C20 C 13 117.59 ? ? 1 ? ? ? DB ? bmse010489 1 15 1 1 1 C21 C 13 118.21 ? ? 1 ? ? ? CB ? bmse010489 1 16 1 1 1 C14 C 13 118.94 ? ? 1 ? ? ? A6 ? bmse010489 1 17 1 1 1 C6 C 13 121.34 ? ? 1 ? ? ? BB ? bmse010489 1 18 1 1 1 C15 C 13 122.14 ? ? 3 ? ? ? D3 ? bmse010489 1 19 1 1 1 C16 C 13 122.14 ? ? 3 ? ? ? D5 ? bmse010489 1 20 1 1 1 C17 C 13 122.19 ? ? 1 ? ? ? C3 ? bmse010489 1 21 1 1 1 C18 C 13 122.19 ? ? 1 ? ? ? C5 ? bmse010489 1 22 1 1 1 C35 C 13 127.79 ? ? 1 ? ? ? B5 ? bmse010489 1 23 1 1 1 C10 C 13 129.21 ? ? 3 ? ? ? C2 ? bmse010489 1 24 1 1 1 C11 C 13 129.21 ? ? 3 ? ? ? C6 ? bmse010489 1 25 1 1 1 C8 C 13 129.42 ? ? 3 ? ? ? D2 ? bmse010489 1 26 1 1 1 C9 C 13 129.42 ? ? 3 ? ? ? D6 ? bmse010489 1 27 1 1 1 C31 C 13 130.66 ? ? 1 ? ? ? B1 ? bmse010489 1 28 1 1 1 C29 C 13 131.92 ? ? 1 ? ? ? D1 ? bmse010489 1 29 1 1 1 C30 C 13 132.16 ? ? 1 ? ? ? C1 ? bmse010489 1 30 1 1 1 C32 C 13 132.96 ? ? 1 ? ? ? A1 ? bmse010489 1 31 1 1 1 C7 C 13 134.47 ? ? 1 ? ? ? BA ? bmse010489 1 32 1 1 1 C13 C 13 143.91 ? ? 1 ? ? ? CA ? bmse010489 1 33 1 1 1 C12 C 13 144.39 ? ? 1 ? ? ? DA ? bmse010489 1 34 1 1 1 C39 C 13 144.53 ? ? 1 ? ? ? B3 ? bmse010489 1 35 1 1 1 C43 C 13 148.45 ? ? 1 ? ? ? B4 ? bmse010489 1 36 1 1 1 C38 C 13 149.36 ? ? 1 ? ? ? A3 ? bmse010489 1 37 1 1 1 C34 C 13 152.21 ? ? 1 ? ? ? C4 ? bmse010489 1 38 1 1 1 C33 C 13 152.36 ? ? 1 ? ? ? D4 ? bmse010489 1 39 1 1 1 C41 C 13 166.47 ? ? 1 ? ? ? CG ? bmse010489 1 40 1 1 1 C40 C 13 166.61 ? ? 1 ? ? ? DG ? bmse010489 1 41 1 1 1 C28 C 13 168.97 ? ? 1 ? ? ? C4C=O ? bmse010489 1 42 1 1 1 C27 C 13 169.01 ? ? 1 ? ? ? D4C=O ? bmse010489 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 18 bmse010489 1 1 19 bmse010489 1 2 20 bmse010489 1 2 21 bmse010489 1 3 23 bmse010489 1 3 24 bmse010489 1 4 25 bmse010489 1 4 26 bmse010489 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 bmse010489 _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 _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 2 "1D 1H" 2 $sample_2 bmse010489 2 3 "1D 13C" 2 $sample_2 bmse010489 2 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 ? ? bmse010489 2 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 C2 C 13 20.94 ? ? 1 ? ? ? C4AcMe ? bmse010489 2 2 1 1 1 C1 C 13 20.94 ? ? 1 ? ? ? D4AcMe ? bmse010489 2 3 1 1 1 C36 C 13 51.21 ? ? 1 ? ? ? B ? bmse010489 2 4 1 1 1 C4 C 13 56.08 ? ? 1 ? ? ? A3OMe ? bmse010489 2 5 1 1 1 C3 C 13 56.14 ? ? 1 ? ? ? A4OMe ? bmse010489 2 6 1 1 1 C5 C 13 56.41 ? ? 1 ? ? ? B3OMe ? bmse010489 2 7 1 1 1 C22 C 13 65.71 ? ? 1 ? ? ? BG ? bmse010489 2 8 1 1 1 C26 C 13 66.15 ? ? 1 ? ? ? G ? bmse010489 2 9 1 1 1 C42 C 13 89.17 ? ? 1 ? ? ? A ? bmse010489 2 10 1 1 1 C25 C 13 110.97 ? ? 1 ? ? ? A2 ? bmse010489 2 11 1 1 1 C24 C 13 112.28 ? ? 1 ? ? ? B2 ? bmse010489 2 12 1 1 1 C19 C 13 112.63 ? ? 1 ? ? ? A5 ? bmse010489 2 13 1 1 1 C23 C 13 116.35 ? ? 1 ? ? ? B6 ? bmse010489 2 14 1 1 1 C20 C 13 118.61 ? ? 1 ? ? ? DB ? bmse010489 2 15 1 1 1 C21 C 13 119.01 ? ? 1 ? ? ? CB ? bmse010489 2 16 1 1 1 C14 C 13 119.53 ? ? 1 ? ? ? A6 ? bmse010489 2 17 1 1 1 C6 C 13 122.17 ? ? 1 ? ? ? BB ? bmse010489 2 18 1 1 1 C15 C 13 123.23 ? ? 3 ? ? ? D3 ? bmse010489 2 19 1 1 1 C16 C 13 123.23 ? ? 3 ? ? ? D5 ? bmse010489 2 20 1 1 1 C17 C 13 123.23 ? ? 1 ? ? ? C3 ? bmse010489 2 21 1 1 1 C18 C 13 123.23 ? ? 1 ? ? ? C5 ? bmse010489 2 22 1 1 1 C35 C 13 129.17 ? ? 1 ? ? ? B5 ? bmse010489 2 23 1 1 1 C10 C 13 130.16 ? ? 3 ? ? ? C2 ? bmse010489 2 24 1 1 1 C11 C 13 130.16 ? ? 3 ? ? ? C6 ? bmse010489 2 25 1 1 1 C8 C 13 130.21 ? ? 3 ? ? ? D2 ? bmse010489 2 26 1 1 1 C9 C 13 130.21 ? ? 3 ? ? ? D6 ? bmse010489 2 27 1 1 1 C31 C 13 131.47 ? ? 1 ? ? ? B1 ? bmse010489 2 28 1 1 1 C29 C 13 132.77 ? ? 1 ? ? ? D1 ? bmse010489 2 29 1 1 1 C30 C 13 132.91 ? ? 1 ? ? ? C1 ? bmse010489 2 30 1 1 1 C32 C 13 134.41 ? ? 1 ? ? ? A1 ? bmse010489 2 31 1 1 1 C7 C 13 134.99 ? ? 1 ? ? ? BA ? bmse010489 2 32 1 1 1 C13 C 13 144.43 ? ? 1 ? ? ? CA ? bmse010489 2 33 1 1 1 C12 C 13 144.79 ? ? 1 ? ? ? DA ? bmse010489 2 34 1 1 1 C39 C 13 145.42 ? ? 1 ? ? ? B3 ? bmse010489 2 35 1 1 1 C43 C 13 149.44 ? ? 1 ? ? ? B4 ? bmse010489 2 36 1 1 1 C38 C 13 150.45 ? ? 1 ? ? ? A3 ? bmse010489 2 37 1 1 1 C34 C 13 153.46 ? ? 1 ? ? ? C4 ? bmse010489 2 38 1 1 1 C33 C 13 153.53 ? ? 1 ? ? ? D4 ? bmse010489 2 39 1 1 1 C41 C 13 166.80 ? ? 1 ? ? ? CG ? bmse010489 2 40 1 1 1 C40 C 13 166.80 ? ? 1 ? ? ? DG ? bmse010489 2 41 1 1 1 C28 C 13 169.45 ? ? 1 ? ? ? C4C=O ? bmse010489 2 42 1 1 1 C27 C 13 169.45 ? ? 1 ? ? ? D4C=O ? bmse010489 2 43 1 1 1 H56 H 1 2.26 ? ? 4 ? ? ? AcMe ? bmse010489 2 44 1 1 1 H57 H 1 2.26 ? ? 4 ? ? ? AcMe ? bmse010489 2 45 1 1 1 H58 H 1 2.26 ? ? 4 ? ? ? AcMe ? bmse010489 2 46 1 1 1 H59 H 1 2.26 ? ? 4 ? ? ? AcMe ? bmse010489 2 47 1 1 1 H61 H 1 2.26 ? ? 4 ? ? ? AcMe ? bmse010489 2 48 1 1 1 H62 H 1 2.26 ? ? 4 ? ? ? AcMe ? bmse010489 2 49 1 1 1 H65 H 1 3.76 ? ? 1 ? ? ? A3OMe ? bmse010489 2 50 1 1 1 H66 H 1 3.76 ? ? 1 ? ? ? A3OMe ? bmse010489 2 51 1 1 1 H67 H 1 3.76 ? ? 1 ? ? ? A3OMe ? bmse010489 2 52 1 1 1 H62 H 1 3.76 ? ? 1 ? ? ? A4OMe ? bmse010489 2 53 1 1 1 H63 H 1 3.76 ? ? 1 ? ? ? A4OMe ? bmse010489 2 54 1 1 1 H64 H 1 3.76 ? ? 1 ? ? ? A4OMe ? bmse010489 2 55 1 1 1 H68 H 1 3.88 ? ? 1 ? ? ? B3OMe ? bmse010489 2 56 1 1 1 H69 H 1 3.88 ? ? 1 ? ? ? B3OMe ? bmse010489 2 57 1 1 1 H70 H 1 3.88 ? ? 1 ? ? ? B3OMe ? bmse010489 2 58 1 1 1 H94 H 1 3.88 ? ? 1 ? ? ? B ? bmse010489 2 59 1 1 1 H92 H 1 4.48 ? ? 2 ? ? ? G1 ? bmse010489 2 60 1 1 1 H93 H 1 4.61 ? ? 2 ? ? ? G2 ? bmse010489 2 61 1 1 1 H87 H 1 4.81 ? ? 2 ? ? ? BG ? bmse010489 2 62 1 1 1 H88 H 1 4.81 ? ? 2 ? ? ? BG ? bmse010489 2 63 1 1 1 H95 H 1 5.61 ? ? 1 ? ? ? A ? bmse010489 2 64 1 1 1 H71 H 1 6.32 ? ? 1 ? ? ? BB ? bmse010489 2 65 1 1 1 H84 H 1 6.43 ? ? 1 ? ? ? A5 ? bmse010489 2 66 1 1 1 H85 H 1 6.50 ? ? 1 ? ? ? DB ? bmse010489 2 67 1 1 1 H86 H 1 6.54 ? ? 1 ? ? ? CB ? bmse010489 2 68 1 1 1 H77 H 1 6.71 ? ? 1 ? ? ? BA ? bmse010489 2 69 1 1 1 H79 H 1 7.00 ? ? 1 ? ? ? A6 ? bmse010489 2 70 1 1 1 H91 H 1 7.08 ? ? 1 ? ? ? A2 ? bmse010489 2 71 1 1 1 H90 H 1 7.08 ? ? 1 ? ? ? B2 ? bmse010489 2 72 1 1 1 H89 H 1 7.11 ? ? 1 ? ? ? B6 ? bmse010489 2 73 1 1 1 H82 H 1 7.185 0.025 ? 3 ? ? ? C3 ? bmse010489 2 74 1 1 1 H83 H 1 7.185 0.025 ? 3 ? ? ? C5 ? bmse010489 2 75 1 1 1 H80 H 1 7.185 0.025 ? 3 ? ? ? D3 ? bmse010489 2 76 1 1 1 H81 H 1 7.185 0.025 ? 3 ? ? ? D5 ? bmse010489 2 77 1 1 1 H73 H 1 7.68 ? ? 1 ? ? ? D2 ? bmse010489 2 78 1 1 1 H74 H 1 7.68 ? ? 1 ? ? ? D6 ? bmse010489 2 79 1 1 1 H78 H 1 7.70 ? ? 1 ? ? ? CA ? bmse010489 2 80 1 1 1 H75 H 1 7.72 ? ? 3 ? ? ? C2 ? bmse010489 2 81 1 1 1 H76 H 1 7.72 ? ? 3 ? ? ? C6 ? bmse010489 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 18 bmse010489 2 1 19 bmse010489 2 2 20 bmse010489 2 2 21 bmse010489 2 3 23 bmse010489 2 3 24 bmse010489 2 4 25 bmse010489 2 4 26 bmse010489 2 5 43 bmse010489 2 5 44 bmse010489 2 5 45 bmse010489 2 5 46 bmse010489 2 5 47 bmse010489 2 5 48 bmse010489 2 6 59 bmse010489 2 6 60 bmse010489 2 7 61 bmse010489 2 7 62 bmse010489 2 8 73 bmse010489 2 8 74 bmse010489 2 9 75 bmse010489 2 9 76 bmse010489 2 10 80 bmse010489 2 10 81 bmse010489 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 bmse010489 _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 _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 4 "1D 13C" 3 $sample_3 bmse010489 3 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 ? ? bmse010489 3 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 C2 C 13 20.76 ? ? 1 ? ? ? C4AcMe ? bmse010489 3 2 1 1 1 C1 C 13 20.76 ? ? 1 ? ? ? D4AcMe ? bmse010489 3 3 1 1 1 C36 C 13 49.36 ? ? 1 ? ? ? B ? bmse010489 3 4 1 1 1 C4 C 13 55.50 ? ? 1 ? ? ? A3OMe ? bmse010489 3 5 1 1 1 C3 C 13 55.50 ? ? 1 ? ? ? A4OMe ? bmse010489 3 6 1 1 1 C5 C 13 55.76 ? ? 1 ? ? ? B3OMe ? bmse010489 3 7 1 1 1 C22 C 13 64.66 ? ? 1 ? ? ? BG ? bmse010489 3 8 1 1 1 C26 C 13 64.98 ? ? 1 ? ? ? G ? bmse010489 3 9 1 1 1 C42 C 13 87.72 ? ? 1 ? ? ? A ? bmse010489 3 10 1 1 1 C25 C 13 110.11 ? ? 1 ? ? ? A2 ? bmse010489 3 11 1 1 1 C24 C 13 111.18 ? ? 1 ? ? ? B2 ? bmse010489 3 12 1 1 1 C19 C 13 111.77 ? ? 1 ? ? ? A5 ? bmse010489 3 13 1 1 1 C23 C 13 115.30 ? ? 1 ? ? ? B6 ? bmse010489 3 14 1 1 1 C20 C 13 117.65 ? ? 1 ? ? ? DB ? bmse010489 3 15 1 1 1 C21 C 13 118.01 ? ? 1 ? ? ? CB ? bmse010489 3 16 1 1 1 C14 C 13 118.65 ? ? 1 ? ? ? A6 ? bmse010489 3 17 1 1 1 C6 C 13 121.32 ? ? 1 ? ? ? BB ? bmse010489 3 18 1 1 1 C15 C 13 122.24 ? ? 3 ? ? ? D3 ? bmse010489 3 19 1 1 1 C16 C 13 122.24 ? ? 3 ? ? ? D5 ? bmse010489 3 20 1 1 1 C17 C 13 122.28 ? ? 1 ? ? ? C3 ? bmse010489 3 21 1 1 1 C18 C 13 122.28 ? ? 1 ? ? ? C5 ? bmse010489 3 22 1 1 1 C35 C 13 128.02 ? ? 1 ? ? ? B5 ? bmse010489 3 23 1 1 1 C10 C 13 129.49 ? ? 3 ? ? ? C2 ? bmse010489 3 24 1 1 1 C11 C 13 129.49 ? ? 3 ? ? ? C6 ? bmse010489 3 25 1 1 1 C8 C 13 129.53 ? ? 3 ? ? ? D2 ? bmse010489 3 26 1 1 1 C9 C 13 129.53 ? ? 3 ? ? ? D6 ? bmse010489 3 27 1 1 1 C31 C 13 130.01 ? ? 1 ? ? ? B1 ? bmse010489 3 28 1 1 1 C29 C 13 131.47 ? ? 1 ? ? ? D1 ? bmse010489 3 29 1 1 1 C30 C 13 131.62 ? ? 1 ? ? ? C1 ? bmse010489 3 30 1 1 1 C32 C 13 132.74 ? ? 1 ? ? ? A1 ? bmse010489 3 31 1 1 1 C7 C 13 133.72 ? ? 1 ? ? ? BA ? bmse010489 3 32 1 1 1 C13 C 13 143.59 ? ? 1 ? ? ? CA ? bmse010489 3 33 1 1 1 C12 C 13 143.81 ? ? 1 ? ? ? DA ? bmse010489 3 34 1 1 1 C39 C 13 143.87 ? ? 1 ? ? ? B3 ? bmse010489 3 35 1 1 1 C43 C 13 147.67 ? ? 1 ? ? ? B4 ? bmse010489 3 36 1 1 1 C38 C 13 148.81 ? ? 1 ? ? ? A3 ? bmse010489 3 37 1 1 1 C34 C 13 151.99 ? ? 1 ? ? ? C4 ? bmse010489 3 38 1 1 1 C33 C 13 152.03 ? ? 1 ? ? ? D4 ? bmse010489 3 39 1 1 1 C41 C 13 165.84 ? ? 1 ? ? ? CG ? bmse010489 3 40 1 1 1 C40 C 13 165.87 ? ? 1 ? ? ? DG ? bmse010489 3 41 1 1 1 C28 C 13 168.87 ? ? 1 ? ? ? C4C=O ? bmse010489 3 42 1 1 1 C27 C 13 168.87 ? ? 1 ? ? ? D4C=O ? bmse010489 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 18 bmse010489 3 1 19 bmse010489 3 2 20 bmse010489 3 2 21 bmse010489 3 3 23 bmse010489 3 3 24 bmse010489 3 4 25 bmse010489 3 4 26 bmse010489 3 stop_ save_