data_bmse010488 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010488 _Entry.Title lignin_cw_compound_2060 _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_2060 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 ? ? bmse010488 2 Sally Ralph ? ? bmse010488 3 Stephane Quideau ? ? bmse010488 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 bmse010488 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010488 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 117 bmse010488 "1H chemical shifts" 34 bmse010488 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" bmse010488 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010488 _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. ? bmse010488 1 2 John Ralph ? ? ? bmse010488 1 3 Larry Landucci ? L. ? bmse010488 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010488 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_2060 _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_2060 1 $lignin_cw_compound_2060 yes native no no ? ? ? bmse010488 1 stop_ save_ save_lignin_cw_compound_2060 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_2060 _Entity.Entry_ID bmse010488 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name lignin_cw_compound_2060 _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 bmse010488 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 bmse010488 _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_2060 . n/a "multiple natural sources" yes "not applicable" n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010488 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 bmse010488 _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_2060 . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010488 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse010488 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name lignin_cw_compound_2060 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse010488 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C39H36O10/c1-44-33-17-12-28(23-34(33)45-2)38-32(24-48-37(43)19-11-26-8-15-30(41)16-9-26)31-21-27(22-35(46-3)39(31)49-38)5-4-20-47-36(42)18-10-25-6-13-29(40)14-7-25/h4-19,21-23,32,38,40-41H,20,24H2,1-3H3/b5-4+,18-10+,19-11+/t32-,38?/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 'C39 H36 O10' _Chem_comp.Formula_weight 664.69714 _Chem_comp.Formula_mono_iso_wt_nat 664.2308473766 _Chem_comp.Formula_mono_iso_wt_13C 703.3616860508 _Chem_comp.Formula_mono_iso_wt_15N 664.2308473766 _Chem_comp.Formula_mono_iso_wt_13C_15N 703.3616860508 _Chem_comp.Image_file_name standards/lignin_cw_compound_2060/lit/jr_2060.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_2060/lit/jr_2060.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 bmse010488 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical COC1=C(C=C(C=C1)C5[C@H](COC(C=CC2=CC=C(C=C2)O)=O)C3=C(C(=CC(=C3)C=CCOC(C=CC4=CC=C(C=C4)O)=O)OC)O5)OC bmse010488 1 Isomeric COC1=C(C=C(C=C1)C5[C@H](COC(C=CC2=CC=C(C=C2)O)=O)C3=C(C(=CC(=C3)C=CCOC(C=CC4=CC=C(C=C4)O)=O)OC)O5)OC bmse010488 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 ? ? ? ? 542.9671 303.9901 ? ? ? bmse010488 1 C2 ? C ? ? ? ? 527.4671 223.4490 ? ? ? bmse010488 1 C3 ? C ? ? ? ? 302.3482 354.6441 ? ? ? bmse010488 1 C4 ? C ? ? ? ? 248.6531 292.6441 ? ? ? bmse010488 1 C5 ? C ? ? ? ? 275.5022 308.1441 ? ? ? bmse010488 1 C6 ? C ? ? ? ? 60.7280 308.1441 ? ? ? bmse010488 1 C7 ? C ? ? ? ? 87.5740 261.6441 ? ? ? bmse010488 1 C8 ? C ? ? ? ? 321.8224 100.9711 ? ? ? bmse010488 1 C9 ? C ? ? ? ? 361.7876 65.1103 ? ? ? bmse010488 1 C10 ? C ? ? ? ? 114.4200 308.1441 ? ? ? bmse010488 1 C11 ? C ? ? ? ? 372.8577 117.6522 ? ? ? bmse010488 1 C12 ? C ? ? ? ? 302.3482 261.6441 ? ? ? bmse010488 1 C13 ? C ? ? ? ? 449.9671 303.9901 ? ? ? bmse010488 1 C14 ? C ? ? ? ? 33.8789 292.6441 ? ? ? bmse010488 1 C15 ? C ? ? ? ? 60.7280 246.1441 ? ? ? bmse010488 1 C16 ? C ? ? ? ? 301.1206 77.8978 ? ? ? bmse010488 1 C17 ? C ? ? ? ? 341.0827 42.0370 ? ? ? bmse010488 1 C18 ? C ? ? ? ? 329.1942 246.1441 ? ? ? bmse010488 1 C19 ? C ? ? ? ? 480.9671 303.9901 ? ? ? bmse010488 1 C20 ? C ? ? ? ? 141.2660 292.6441 ? ? ? bmse010488 1 C21 ? C ? ? ? ? 363.2291 147.1177 ? ? ? bmse010488 1 C22 ? C ? ? ? ? 221.8071 308.1441 ? ? ? bmse010488 1 C23 ? C ? ? ? ? 449.9671 250.2950 ? ? ? bmse010488 1 C24 ? C ? ? ? ? 395.0041 222.7298 ? ? ? bmse010488 1 C25 ? C ? ? ? ? 87.5740 292.6441 ? ? ? bmse010488 1 C26 ? C ? ? ? ? 352.1559 94.5789 ? ? ? bmse010488 1 C27 ? C ? ? ? ? 302.3482 292.6441 ? ? ? bmse010488 1 C28 ? C ? ? ? ? 434.4671 277.1441 ? ? ? bmse010488 1 C29 ? C ? ? ? ? 33.8789 261.6441 ? ? ? bmse010488 1 C30 ? C ? ? ? ? 310.7492 48.4292 ? ? ? bmse010488 1 C31 ? C ? ? ? ? 356.0402 261.6441 ? ? ? bmse010488 1 C32 ? C ? ? ? ? 385.3724 252.1953 ? ? ? bmse010488 1 C33 ? C ? ? ? ? 496.4671 277.1441 ? ? ? bmse010488 1 C34 ? C ? ? ? ? 480.9671 250.2950 ? ? ? bmse010488 1 C35 ? C ? ? ? ? 168.1151 308.1441 ? ? ? bmse010488 1 C36 ? C ? ? ? ? 383.9309 170.1910 ? ? ? bmse010488 1 C37 ? C ? ? ? ? 403.4671 277.1441 ? ? ? bmse010488 1 C38 ? C ? ? ? ? 329.1942 308.1441 ? ? ? bmse010488 1 C39 ? C ? ? ? ? 356.0402 292.6441 ? ? ? bmse010488 1 O40 ? O ? ? ? ? 7.0329 246.1441 ? ? ? bmse010488 1 O41 ? O ? ? ? ? 290.0474 25.3559 ? ? ? bmse010488 1 O42 ? O ? ? ? ? 168.1151 339.1441 ? ? ? bmse010488 1 O43 ? O ? ? ? ? 414.2644 163.7988 ? ? ? bmse010488 1 O44 ? O ? ? ? ? 527.4671 277.1441 ? ? ? bmse010488 1 O45 ? O ? ? ? ? 496.4671 223.4490 ? ? ? bmse010488 1 O46 ? O ? ? ? ? 329.1942 339.1441 ? ? ? bmse010488 1 O47 ? O ? ? ? ? 194.9611 292.6441 ? ? ? bmse010488 1 O48 ? O ? ? ? ? 374.3023 199.6565 ? ? ? bmse010488 1 O49 ? O ? ? ? ? 385.3724 302.0898 ? ? ? bmse010488 1 H50 ? H ? ? ? ? 559.6120 294.3799 ? ? ? bmse010488 1 H51 ? H ? ? ? ? 552.5773 320.6350 ? ? ? bmse010488 1 H52 ? H ? ? ? ? 526.3222 313.6003 ? ? ? bmse010488 1 H53 ? H ? ? ? ? 527.4671 204.2290 ? ? ? bmse010488 1 H54 ? H ? ? ? ? 546.6871 223.4490 ? ? ? bmse010488 1 H55 ? H ? ? ? ? 527.4671 242.6690 ? ? ? bmse010488 1 H56 ? H ? ? ? ? 311.9584 371.2890 ? ? ? bmse010488 1 H57 ? H ? ? ? ? 285.7033 364.2543 ? ? ? bmse010488 1 H58 ? H ? ? ? ? 292.7380 337.9992 ? ? ? bmse010488 1 H59 ? H ? ? ? ? 248.6526 273.4241 ? ? ? bmse010488 1 H60 ? H ? ? ? ? 275.5027 327.3641 ? ? ? bmse010488 1 H61 ? H ? ? ? ? 60.7285 327.3641 ? ? ? bmse010488 1 H62 ? H ? ? ? ? 104.2191 252.0342 ? ? ? bmse010488 1 H63 ? H ? ? ? ? 315.8510 119.2400 ? ? ? bmse010488 1 H64 ? H ? ? ? ? 380.5944 61.1465 ? ? ? bmse010488 1 H65 ? H ? ? ? ? 114.4200 327.3641 ? ? ? bmse010488 1 H66 ? H ? ? ? ? 391.6646 113.6885 ? ? ? bmse010488 1 H67 ? H ? ? ? ? 285.7031 252.0342 ? ? ? bmse010488 1 H68 ? H ? ? ? ? 440.3572 320.6352 ? ? ? bmse010488 1 H69 ? H ? ? ? ? 17.2341 302.2544 ? ? ? bmse010488 1 H70 ? H ? ? ? ? 60.7285 226.9241 ? ? ? bmse010488 1 H71 ? H ? ? ? ? 282.3138 81.8618 ? ? ? bmse010488 1 H72 ? H ? ? ? ? 347.0534 23.7679 ? ? ? bmse010488 1 H73 ? H ? ? ? ? 329.1942 226.9241 ? ? ? bmse010488 1 H74 ? H ? ? ? ? 490.5770 320.6352 ? ? ? bmse010488 1 H75 ? H ? ? ? ? 141.2655 273.4241 ? ? ? bmse010488 1 H76 ? H ? ? ? ? 344.4222 151.0814 ? ? ? bmse010488 1 H77 ? H ? ? ? ? 234.1615 322.8674 ? ? ? bmse010488 1 H78 ? H ? ? ? ? 209.4527 322.8674 ? ? ? bmse010488 1 H79 ? H ? ? ? ? 440.3568 233.6502 ? ? ? bmse010488 1 H80 ? H ? ? ? ? 406.8638 207.6051 ? ? ? bmse010488 1 H81 ? H ? ? ? ? 411.9583 231.7831 ? ? ? bmse010488 1 H82 ? H ? ? ? ? 371.8110 238.5755 ? ? ? bmse010488 1 H83 ? H ? ? ? ? 412.1994 294.2659 ? ? ? bmse010488 1 H84 ? H ? ? ? ? -9.6122 255.7539 ? ? ? bmse010488 1 H85 ? H ? ? ? ? 271.2404 29.3188 ? ? ? bmse010488 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 ? bmse010488 1 C2 C2 ? bmse010488 1 C3 C3 ? bmse010488 1 C4 C4 ? bmse010488 1 C5 C5 ? bmse010488 1 C6 C6 ? bmse010488 1 C7 C7 ? bmse010488 1 C8 C8 ? bmse010488 1 C9 C9 ? bmse010488 1 C10 C10 ? bmse010488 1 C11 C11 ? bmse010488 1 C12 C12 ? bmse010488 1 C13 C13 ? bmse010488 1 C14 C14 ? bmse010488 1 C15 C15 ? bmse010488 1 C16 C16 ? bmse010488 1 C17 C17 ? bmse010488 1 C18 C18 ? bmse010488 1 C19 C19 ? bmse010488 1 C20 C20 ? bmse010488 1 C21 C21 ? bmse010488 1 C22 C22 ? bmse010488 1 C23 C23 ? bmse010488 1 C24 C24 ? bmse010488 1 C25 C25 ? bmse010488 1 C26 C26 ? bmse010488 1 C27 C27 ? bmse010488 1 C28 C28 ? bmse010488 1 C29 C29 ? bmse010488 1 C30 C30 ? bmse010488 1 C31 C31 ? bmse010488 1 C32 C32 ? bmse010488 1 C33 C33 ? bmse010488 1 C34 C34 ? bmse010488 1 C35 C35 ? bmse010488 1 C36 C36 ? bmse010488 1 C37 C37 ? bmse010488 1 C38 C38 ? bmse010488 1 C39 C39 ? bmse010488 1 O40 O40 ? bmse010488 1 O41 O41 ? bmse010488 1 O42 O42 ? bmse010488 1 O43 O43 ? bmse010488 1 O44 O44 ? bmse010488 1 O45 O45 ? bmse010488 1 O46 O46 ? bmse010488 1 O47 O47 ? bmse010488 1 O48 O48 ? bmse010488 1 O49 O49 ? bmse010488 1 H50 H50 ? bmse010488 1 H51 H51 ? bmse010488 1 H52 H52 ? bmse010488 1 H53 H53 ? bmse010488 1 H54 H54 ? bmse010488 1 H55 H55 ? bmse010488 1 H56 H56 ? bmse010488 1 H57 H57 ? bmse010488 1 H58 H58 ? bmse010488 1 H59 H59 ? bmse010488 1 H60 H60 ? bmse010488 1 H61 H61 ? bmse010488 1 H62 H62 ? bmse010488 1 H63 H63 ? bmse010488 1 H64 H64 ? bmse010488 1 H65 H65 ? bmse010488 1 H66 H66 ? bmse010488 1 H67 H67 ? bmse010488 1 H68 H68 ? bmse010488 1 H69 H69 ? bmse010488 1 H70 H70 ? bmse010488 1 H71 H71 ? bmse010488 1 H72 H72 ? bmse010488 1 H73 H73 ? bmse010488 1 H74 H74 ? bmse010488 1 H75 H75 ? bmse010488 1 H76 H76 ? bmse010488 1 H77 H77 ? bmse010488 1 H78 H78 ? bmse010488 1 H79 H79 ? bmse010488 1 H80 H80 ? bmse010488 1 H81 H81 ? bmse010488 1 H82 H82 ? bmse010488 1 H83 H83 ? bmse010488 1 H84 H84 ? bmse010488 1 H85 H85 ? bmse010488 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 O44 ? bmse010488 1 2 covalent SING C2 O45 ? bmse010488 1 3 covalent SING C3 O46 ? bmse010488 1 4 covalent DOUB C4 C5 ? bmse010488 1 5 covalent SING C4 C22 ? bmse010488 1 6 covalent SING C5 C27 ? bmse010488 1 7 covalent SING C6 C14 ? bmse010488 1 8 covalent DOUB C6 C25 ? bmse010488 1 9 covalent DOUB C7 C15 ? bmse010488 1 10 covalent SING C7 C25 ? bmse010488 1 11 covalent SING C8 C16 ? bmse010488 1 12 covalent DOUB C8 C26 ? bmse010488 1 13 covalent DOUB C9 C17 ? bmse010488 1 14 covalent SING C9 C26 ? bmse010488 1 15 covalent DOUB C10 C20 ? bmse010488 1 16 covalent SING C10 C25 ? bmse010488 1 17 covalent DOUB C11 C21 ? bmse010488 1 18 covalent SING C11 C26 ? bmse010488 1 19 covalent DOUB C12 C18 ? bmse010488 1 20 covalent SING C12 C27 ? bmse010488 1 21 covalent DOUB C13 C19 ? bmse010488 1 22 covalent SING C13 C28 ? bmse010488 1 23 covalent DOUB C14 C29 ? bmse010488 1 24 covalent SING C15 C29 ? bmse010488 1 25 covalent DOUB C16 C30 ? bmse010488 1 26 covalent SING C17 C30 ? bmse010488 1 27 covalent SING C18 C31 ? bmse010488 1 28 covalent SING C19 C33 ? bmse010488 1 29 covalent SING C20 C35 ? bmse010488 1 30 covalent SING C21 C36 ? bmse010488 1 31 covalent SING C22 O47 ? bmse010488 1 32 covalent DOUB C23 C28 ? bmse010488 1 33 covalent SING C23 C34 ? bmse010488 1 34 covalent SING C32 C24 ? bmse010488 1 35 covalent SING C24 O48 ? bmse010488 1 36 covalent DOUB C27 C38 ? bmse010488 1 37 covalent SING C28 C37 ? bmse010488 1 38 covalent SING C29 O40 ? bmse010488 1 39 covalent SING C30 O41 ? bmse010488 1 40 covalent SING C31 C32 ? bmse010488 1 41 covalent DOUB C31 C39 ? bmse010488 1 42 covalent SING C32 C37 ? bmse010488 1 43 covalent DOUB C33 C34 ? bmse010488 1 44 covalent SING C33 O44 ? bmse010488 1 45 covalent SING C34 O45 ? bmse010488 1 46 covalent DOUB C35 O42 ? bmse010488 1 47 covalent SING C35 O47 ? bmse010488 1 48 covalent DOUB C36 O43 ? bmse010488 1 49 covalent SING C36 O48 ? bmse010488 1 50 covalent SING C37 O49 ? bmse010488 1 51 covalent SING C38 C39 ? bmse010488 1 52 covalent SING C38 O46 ? bmse010488 1 53 covalent SING C39 O49 ? bmse010488 1 54 covalent SING C1 H50 ? bmse010488 1 55 covalent SING C1 H51 ? bmse010488 1 56 covalent SING C1 H52 ? bmse010488 1 57 covalent SING C2 H53 ? bmse010488 1 58 covalent SING C2 H54 ? bmse010488 1 59 covalent SING C2 H55 ? bmse010488 1 60 covalent SING C3 H56 ? bmse010488 1 61 covalent SING C3 H57 ? bmse010488 1 62 covalent SING C3 H58 ? bmse010488 1 63 covalent SING C4 H59 ? bmse010488 1 64 covalent SING C5 H60 ? bmse010488 1 65 covalent SING C6 H61 ? bmse010488 1 66 covalent SING C7 H62 ? bmse010488 1 67 covalent SING C8 H63 ? bmse010488 1 68 covalent SING C9 H64 ? bmse010488 1 69 covalent SING C10 H65 ? bmse010488 1 70 covalent SING C11 H66 ? bmse010488 1 71 covalent SING C12 H67 ? bmse010488 1 72 covalent SING C13 H68 ? bmse010488 1 73 covalent SING C14 H69 ? bmse010488 1 74 covalent SING C15 H70 ? bmse010488 1 75 covalent SING C16 H71 ? bmse010488 1 76 covalent SING C17 H72 ? bmse010488 1 77 covalent SING C18 H73 ? bmse010488 1 78 covalent SING C19 H74 ? bmse010488 1 79 covalent SING C20 H75 ? bmse010488 1 80 covalent SING C21 H76 ? bmse010488 1 81 covalent SING C22 H77 ? bmse010488 1 82 covalent SING C22 H78 ? bmse010488 1 83 covalent SING C23 H79 ? bmse010488 1 84 covalent SING C24 H80 ? bmse010488 1 85 covalent SING C24 H81 ? bmse010488 1 86 covalent SING C32 H82 ? bmse010488 1 87 covalent SING C37 H83 ? bmse010488 1 88 covalent SING O40 H84 ? bmse010488 1 89 covalent SING O41 H85 ? bmse010488 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 2060 "Compound Number" ? lignin_cw_compound_2060 ? "matching entry" ? bmse010488 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 bmse010488 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010488 _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_2060 ? Solute Saturated ? ? 1 ? "John Ralph Lab" Unnamed n/a bmse010488 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010488 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010488 _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_2060 ? Solute Saturated ? ? 1 ? "John Ralph Lab" Unnamed n/a bmse010488 2 2 Acetone ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010488 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010488 _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_2060 ? Solute Saturated ? ? 1 ? "John Ralph Lab" Unnamed n/a bmse010488 3 2 DMSO ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010488 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 bmse010488 _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 bmse010488 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010488 _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 ? ? bmse010488 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010488 1 stop_ save_ save_Bruker_360 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_360 _NMR_spectrometer.Entry_ID bmse010488 _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 bmse010488 _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 ? ? bmse010488 1 2 "1D 1H" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010488 1 3 "1D 13C" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010488 1 4 "1D 13C" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010488 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 bmse010488 _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 ? ? ? bmse010488 1 C 13 CDCl3 "solvent carbon" ppm 77.00 internal direct ? ? ? ? bmse010488 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 bmse010488 _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 ? ? ? bmse010488 2 C 13 Acetone-d6 "solvent methyl carbon" ppm 29.83 internal direct ? ? ? ? bmse010488 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 bmse010488 _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 ? ? ? bmse010488 3 C 13 DMSO-d6 "solvent methyl carbon" ppm 39.50 internal direct ? ? ? ? bmse010488 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 bmse010488 _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 bmse010488 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 ? ? bmse010488 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 C32 C 13 50.40 ? ? 1 ? ? ? B ? bmse010488 1 2 1 1 1 C2 C 13 55.90 ? ? 1 ? ? ? A3OMe ? bmse010488 1 3 1 1 1 C1 C 13 55.90 ? ? 1 ? ? ? A4OMe ? bmse010488 1 4 1 1 1 C3 C 13 56.03 ? ? 1 ? ? ? B3OMe ? bmse010488 1 5 1 1 1 C20 C 13 65.19 ? ? 1 ? ? ? BG ? bmse010488 1 6 1 1 1 C24 C 13 65.38 ? ? 1 ? ? ? G ? bmse010488 1 7 1 1 1 C38 C 13 88.86 ? ? 1 ? ? ? A ? bmse010488 1 8 1 1 1 C23 C 13 109.31 ? ? 1 ? ? ? A2 ? bmse010488 1 9 1 1 1 C22 C 13 110.67 ? ? 1 ? ? ? B2 ? bmse010488 1 10 1 1 1 C17 C 13 111.06 ? ? 1 ? ? ? A5 ? bmse010488 1 11 1 1 1 C19 C 13 114.53 ? ? 1 ? ? ? DB ? bmse010488 1 12 1 1 1 C18 C 13 115.14 ? ? 1 ? ? ? CB ? bmse010488 1 13 1 1 1 C21 C 13 115.39 ? ? 1 ? ? ? B6 ? bmse010488 1 14 1 1 1 C15 C 13 115.93 ? ? 3 ? ? ? D3 ? bmse010488 1 15 1 1 1 C16 C 13 115.83 ? ? 3 ? ? ? D5 ? bmse010488 1 16 1 1 1 C13 C 13 115.96 ? ? 3 ? ? ? C3 ? bmse010488 1 17 1 1 1 C14 C 13 115.96 ? ? 3 ? ? ? C5 ? bmse010488 1 18 1 1 1 C12 C 13 118.91 ? ? 1 ? ? ? A6 ? bmse010488 1 19 1 1 1 C4 C 13 121.37 ? ? 1 ? ? ? BB ? bmse010488 1 20 1 1 1 C26 C 13 126.75 ? ? 1 ? ? ? D1 ? bmse010488 1 21 1 1 1 C25 C 13 126.98 ? ? 1 ? ? ? C1 ? bmse010488 1 22 1 1 1 C21 C 13 127.79 ? ? 1 ? ? ? B5 ? bmse010488 1 23 1 1 1 C6 C 13 130.00 ? ? 3 ? ? ? C2 ? bmse010488 1 24 1 1 1 C7 C 13 130.00 ? ? 3 ? ? ? C6 ? bmse010488 1 25 1 1 1 C8 C 13 130.06 ? ? 3 ? ? ? D2 ? bmse010488 1 26 1 1 1 C9 C 13 130.06 ? ? 3 ? ? ? D6 ? bmse010488 1 27 1 1 1 C27 C 13 130.62 ? ? 1 ? ? ? B1 ? bmse010488 1 28 1 1 1 C28 C 13 132.86 ? ? 1 ? ? ? A1 ? bmse010488 1 29 1 1 1 C5 C 13 134.27 ? ? 1 ? ? ? BA ? bmse010488 1 30 1 1 1 C35 C 13 144.40 ? ? 1 ? ? ? B3 ? bmse010488 1 31 1 1 1 C10 C 13 144.94 ? ? 1 ? ? ? CA ? bmse010488 1 32 1 1 1 C11 C 13 145.40 ? ? 1 ? ? ? DA ? bmse010488 1 33 1 1 1 C39 C 13 148.27 ? ? 1 ? ? ? B4 ? bmse010488 1 34 1 1 1 C34 C 13 149.14 ? ? 1 ? ? ? A3 ? bmse010488 1 35 1 1 1 C33 C 13 149.17 ? ? 1 ? ? ? A4 ? bmse010488 1 36 1 1 1 C30 C 13 158.05 ? ? 1 ? ? ? D4 ? bmse010488 1 37 1 1 1 C29 C 13 158.23 ? ? 1 ? ? ? C4 ? bmse010488 1 38 1 1 1 C36 C 13 167.20 ? ? 1 ? ? ? CG ? bmse010488 1 39 1 1 1 C37 C 13 167.37 ? ? 1 ? ? ? DG ? bmse010488 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 14 bmse010488 1 1 15 bmse010488 1 2 16 bmse010488 1 2 17 bmse010488 1 3 23 bmse010488 1 3 24 bmse010488 1 4 25 bmse010488 1 4 26 bmse010488 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 bmse010488 _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 bmse010488 2 3 "1D 13C" 2 $sample_2 bmse010488 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 ? ? bmse010488 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 C32 C 13 49.47 ? ? 1 ? ? ? B ? bmse010488 2 2 1 1 1 C2 C 13 55.48 ? ? 1 ? ? ? A3OMe ? bmse010488 2 3 1 1 1 C1 C 13 55.76 ? ? 1 ? ? ? A4OMe ? bmse010488 2 4 1 1 1 C3 C 13 55.82 ? ? 1 ? ? ? B3OMe ? bmse010488 2 5 1 1 1 C20 C 13 64.46 ? ? 1 ? ? ? BG ? bmse010488 2 6 1 1 1 C24 C 13 64.80 ? ? 1 ? ? ? G ? bmse010488 2 7 1 1 1 C38 C 13 87.87 ? ? 1 ? ? ? A ? bmse010488 2 8 1 1 1 C23 C 13 110.01 ? ? 1 ? ? ? A2 ? bmse010488 2 9 1 1 1 C22 C 13 111.03 ? ? 1 ? ? ? B2 ? bmse010488 2 10 1 1 1 C17 C 13 111.67 ? ? 1 ? ? ? A5 ? bmse010488 2 11 1 1 1 C18 C 13 113.68 ? ? 1 ? ? ? DB ? bmse010488 2 12 1 1 1 C19 C 13 114.05 ? ? 1 ? ? ? CB ? bmse010488 2 13 1 1 1 C21 C 13 115.31 ? ? 1 ? ? ? B6 ? bmse010488 2 14 1 1 1 C13 C 13 115.77 ? ? 3 ? ? ? D3 ? bmse010488 2 15 1 1 1 C14 C 13 115.77 ? ? 3 ? ? ? D5 ? bmse010488 2 16 1 1 1 C15 C 13 115.77 ? ? 3 ? ? ? C3 ? bmse010488 2 17 1 1 1 C16 C 13 115.77 ? ? 3 ? ? ? C5 ? bmse010488 2 18 1 1 1 C12 C 13 118.66 ? ? 1 ? ? ? A6 ? bmse010488 2 19 1 1 1 C4 C 13 121.56 ? ? 1 ? ? ? BB ? bmse010488 2 20 1 1 1 C25 C 13 124.94 ? ? 1 ? ? ? D1 ? bmse010488 2 21 1 1 1 C26 C 13 125.08 ? ? 1 ? ? ? C1 ? bmse010488 2 22 1 1 1 C21 C 13 128.08 ? ? 1 ? ? ? B5 ? bmse010488 2 23 1 1 1 C8 C 13 130.34 ? ? 3 ? ? ? C2 ? bmse010488 2 24 1 1 1 C9 C 13 130.34 ? ? 3 ? ? ? C6 ? bmse010488 2 25 1 1 1 C6 C 13 130.34 ? ? 3 ? ? ? D2 ? bmse010488 2 26 1 1 1 C7 C 13 130.34 ? ? 3 ? ? ? D6 ? bmse010488 2 27 1 1 1 C27 C 13 130.06 ? ? 1 ? ? ? B1 ? bmse010488 2 28 1 1 1 C28 C 13 133.61 ? ? 1 ? ? ? A1 ? bmse010488 2 29 1 1 1 C5 C 13 132.79 ? ? 1 ? ? ? BA ? bmse010488 2 30 1 1 1 C35 C 13 143.91 ? ? 1 ? ? ? B3 ? bmse010488 2 31 1 1 1 C11 C 13 144.89 ? ? 1 ? ? ? CA ? bmse010488 2 32 1 1 1 C10 C 13 145.13 ? ? 1 ? ? ? DA ? bmse010488 2 33 1 1 1 C39 C 13 147.65 ? ? 1 ? ? ? B4 ? bmse010488 2 34 1 1 1 C34 C 13 148.72 ? ? 1 ? ? ? A3 ? bmse010488 2 35 1 1 1 C33 C 13 148.81 ? ? 1 ? ? ? A4 ? bmse010488 2 36 1 1 1 C29 C 13 159.87 ? ? 1 ? ? ? D4 ? bmse010488 2 37 1 1 1 C30 C 13 159.94 ? ? 1 ? ? ? C4 ? bmse010488 2 38 1 1 1 C37 C 13 166.38 ? ? 1 ? ? ? CG ? bmse010488 2 39 1 1 1 C36 C 13 166.38 ? ? 1 ? ? ? DG ? bmse010488 2 40 1 1 1 H53 H 1 3.77 ? ? 1 ? ? ? A3OMe ? bmse010488 2 41 1 1 1 H54 H 1 3.77 ? ? 1 ? ? ? A3OMe ? bmse010488 2 42 1 1 1 H55 H 1 3.77 ? ? 1 ? ? ? A3OMe ? bmse010488 2 43 1 1 1 H50 H 1 3.77 ? ? 1 ? ? ? A4OMe ? bmse010488 2 44 1 1 1 H51 H 1 3.77 ? ? 1 ? ? ? A4OMe ? bmse010488 2 45 1 1 1 H52 H 1 3.77 ? ? 1 ? ? ? A4OMe ? bmse010488 2 46 1 1 1 H82 H 1 3.85 ? ? 1 ? ? ? B ? bmse010488 2 47 1 1 1 H56 H 1 3.88 ? ? 1 ? ? ? B3OMe ? bmse010488 2 48 1 1 1 H57 H 1 3.88 ? ? 1 ? ? ? B3OMe ? bmse010488 2 49 1 1 1 H58 H 1 3.88 ? ? 1 ? ? ? B3OMe ? bmse010488 2 50 1 1 1 H80 H 1 4.45 ? ? 2 ? ? ? G1 ? bmse010488 2 51 1 1 1 H81 H 1 4.58 ? ? 2 ? ? ? G2 ? bmse010488 2 52 1 1 1 H75 H 1 4.78 ? ? 2 ? ? ? BG ? bmse010488 2 53 1 1 1 H76 H 1 4.78 ? ? 2 ? ? ? BG ? bmse010488 2 54 1 1 1 H83 H 1 5.61 ? ? 1 ? ? ? a ? bmse010488 2 55 1 1 1 H50 H 1 6.31 ? ? 1 ? ? ? BB ? bmse010488 2 56 1 1 1 H73 H 1 6.33 ? ? 1 ? ? ? DB ? bmse010488 2 57 1 1 1 H74 H 1 6.37 ? ? 1 ? ? ? CB ? bmse010488 2 58 1 1 1 H60 H 1 6.70 ? ? 1 ? ? ? BA ? bmse010488 2 59 1 1 1 H70 H 1 6.88 ? ? 3 ? ? ? C3 ? bmse010488 2 60 1 1 1 H71 H 1 6.88 ? ? 3 ? ? ? C5 ? bmse010488 2 61 1 1 1 H68 H 1 6.88 ? ? 3 ? ? ? D3 ? bmse010488 2 62 1 1 1 H69 H 1 6.88 ? ? 3 ? ? ? D5 ? bmse010488 2 63 1 1 1 H72 H 1 6.93 ? ? 1 ? ? ? A5 ? bmse010488 2 64 1 1 1 H67 H 1 7.00 ? ? 1 ? ? ? A6 ? bmse010488 2 65 1 1 1 H79 H 1 7.07 ? ? 1 ? ? ? A2 ? bmse010488 2 66 1 1 1 H78 H 1 7.07 ? ? 1 ? ? ? B2 ? bmse010488 2 67 1 1 1 H77 H 1 7.11 ? ? 1 ? ? ? B6 ? bmse010488 2 68 1 1 1 H61 H 1 7.51 ? ? 3 ? ? ? D2 ? bmse010488 2 69 1 1 1 H62 H 1 7.51 ? ? 3 ? ? ? D6 ? bmse010488 2 70 1 1 1 H63 H 1 7.54 ? ? 3 ? ? ? C2 ? bmse010488 2 71 1 1 1 H64 H 1 7.54 ? ? 3 ? ? ? C6 ? bmse010488 2 72 1 1 1 H66 H 1 7.63 ? ? 1 ? ? ? CA ? bmse010488 2 73 1 1 1 H65 H 1 7.53 ? ? 1 ? ? ? DA ? bmse010488 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 14 bmse010488 2 1 15 bmse010488 2 2 16 bmse010488 2 2 17 bmse010488 2 3 23 bmse010488 2 3 24 bmse010488 2 4 25 bmse010488 2 4 26 bmse010488 2 5 50 bmse010488 2 5 51 bmse010488 2 6 52 bmse010488 2 6 53 bmse010488 2 7 59 bmse010488 2 7 60 bmse010488 2 8 61 bmse010488 2 8 62 bmse010488 2 9 68 bmse010488 2 9 69 bmse010488 2 10 70 bmse010488 2 10 71 bmse010488 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 bmse010488 _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 bmse010488 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 ? ? bmse010488 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 C32 C 13 49.47 ? ? 1 ? ? ? B ? bmse010488 3 2 1 1 1 C2 C 13 55.48 ? ? 1 ? ? ? A3OMe ? bmse010488 3 3 1 1 1 C1 C 13 55.76 ? ? 1 ? ? ? A4OMe ? bmse010488 3 4 1 1 1 C3 C 13 55.82 ? ? 1 ? ? ? B3OMe ? bmse010488 3 5 1 1 1 C20 C 13 64.46 ? ? 1 ? ? ? BG ? bmse010488 3 6 1 1 1 C24 C 13 64.80 ? ? 1 ? ? ? G ? bmse010488 3 7 1 1 1 C38 C 13 87.87 ? ? 1 ? ? ? A ? bmse010488 3 8 1 1 1 C23 C 13 110.01 ? ? 1 ? ? ? A2 ? bmse010488 3 9 1 1 1 C22 C 13 111.03 ? ? 1 ? ? ? B2 ? bmse010488 3 10 1 1 1 C17 C 13 111.67 ? ? 1 ? ? ? A5 ? bmse010488 3 11 1 1 1 C19 C 13 113.68 ? ? 1 ? ? ? DB ? bmse010488 3 12 1 1 1 C18 C 13 114.05 ? ? 1 ? ? ? CB ? bmse010488 3 13 1 1 1 C21 C 13 115.31 ? ? 1 ? ? ? B6 ? bmse010488 3 14 1 1 1 C15 C 13 115.77 ? ? 3 ? ? ? D3 ? bmse010488 3 15 1 1 1 C16 C 13 115.77 ? ? 3 ? ? ? D5 ? bmse010488 3 16 1 1 1 C13 C 13 115.77 ? ? 3 ? ? ? C3 ? bmse010488 3 17 1 1 1 C14 C 13 115.77 ? ? 3 ? ? ? C5 ? bmse010488 3 18 1 1 1 C12 C 13 118.66 ? ? 1 ? ? ? A6 ? bmse010488 3 19 1 1 1 C4 C 13 121.56 ? ? 1 ? ? ? BB ? bmse010488 3 20 1 1 1 C26 C 13 124.94 ? ? 1 ? ? ? D1 ? bmse010488 3 21 1 1 1 C25 C 13 125.08 ? ? 1 ? ? ? C1 ? bmse010488 3 22 1 1 1 C21 C 13 128.08 ? ? 1 ? ? ? B5 ? bmse010488 3 23 1 1 1 C6 C 13 130.34 ? ? 3 ? ? ? C2 ? bmse010488 3 24 1 1 1 C7 C 13 130.34 ? ? 3 ? ? ? C6 ? bmse010488 3 25 1 1 1 C8 C 13 130.34 ? ? 3 ? ? ? D2 ? bmse010488 3 26 1 1 1 C9 C 13 130.34 ? ? 3 ? ? ? D6 ? bmse010488 3 27 1 1 1 C27 C 13 130.06 ? ? 1 ? ? ? B1 ? bmse010488 3 28 1 1 1 C28 C 13 133.61 ? ? 1 ? ? ? A1 ? bmse010488 3 29 1 1 1 C5 C 13 132.79 ? ? 1 ? ? ? BA ? bmse010488 3 30 1 1 1 C35 C 13 143.91 ? ? 1 ? ? ? B3 ? bmse010488 3 31 1 1 1 C10 C 13 144.89 ? ? 1 ? ? ? CA ? bmse010488 3 32 1 1 1 C11 C 13 145.13 ? ? 1 ? ? ? DA ? bmse010488 3 33 1 1 1 C39 C 13 147.65 ? ? 1 ? ? ? B4 ? bmse010488 3 34 1 1 1 C34 C 13 148.72 ? ? 1 ? ? ? A3 ? bmse010488 3 35 1 1 1 C33 C 13 148.81 ? ? 1 ? ? ? A4 ? bmse010488 3 36 1 1 1 C30 C 13 159.87 ? ? 1 ? ? ? D4 ? bmse010488 3 37 1 1 1 C29 C 13 159.94 ? ? 1 ? ? ? C4 ? bmse010488 3 38 1 1 1 C36 C 13 166.38 ? ? 1 ? ? ? CG ? bmse010488 3 39 1 1 1 C37 C 13 166.38 ? ? 1 ? ? ? DG ? bmse010488 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 14 bmse010488 3 1 15 bmse010488 3 2 16 bmse010488 3 2 17 bmse010488 3 3 23 bmse010488 3 3 24 bmse010488 3 4 25 bmse010488 3 4 26 bmse010488 3 stop_ save_