data_bmse010450 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010450 _Entry.Title lignin_cw_compound_278 _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_278 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 ? ? bmse010450 2 Sally Ralph ? ? bmse010450 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 bmse010450 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010450 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 114 bmse010450 "1H chemical shifts" 88 bmse010450 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" bmse010450 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010450 _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. ? bmse010450 1 2 John Ralph ? ? ? bmse010450 1 3 Larry Landucci ? L. ? bmse010450 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010450 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_278 _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_278 1 $lignin_cw_compound_278 yes native no no ? ? ? bmse010450 1 stop_ save_ save_lignin_cw_compound_278 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_278 _Entity.Entry_ID bmse010450 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name lignin_cw_compound_278 _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 bmse010450 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 bmse010450 _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_278 . n/a "multiple natural sources" yes "not applicable" n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010450 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 bmse010450 _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_278 . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010450 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse010450 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name lignin_cw_compound_278 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse010450 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C38H44O13/c1-10-29(47-21(4)40)25-14-27-28-15-26(30(11-2)48-22(5)41)18-34(45-9)38(28)51-36(24-12-13-31(49-23(6)42)32(16-24)43-7)35(19-46-20(3)39)50-37(27)33(17-25)44-8/h12-18,29-30,35-36H,10-11,19H2,1-9H3 ; _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 'C38 H44 O13' _Chem_comp.Formula_weight 708.74816 _Chem_comp.Formula_mono_iso_wt_nat 708.2781914997 _Chem_comp.Formula_mono_iso_wt_13C 746.4056753361 _Chem_comp.Formula_mono_iso_wt_15N 708.2781914997 _Chem_comp.Formula_mono_iso_wt_13C_15N 746.4056753361 _Chem_comp.Image_file_name standards/lignin_cw_compound_278/lit/jr_278.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_278/lit/jr_278.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 bmse010450 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical CCC(C1=CC3=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC4=C3C=C(C=C4OC)C(CC)OC(C)=O)OC(C)=O bmse010450 1 Isomeric CCC(C1=CC3=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC4=C3C=C(C=C4OC)C(CC)OC(C)=O)OC(C)=O bmse010450 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 ? ? ? ? 171.6512 76.6336 ? ? ? bmse010450 1 C2 ? C ? ? ? ? 263.7984 38.4640 ? ? ? bmse010450 1 C3 ? C ? ? ? ? 225.1552 347.1040 ? ? ? bmse010450 1 C4 ? C ? ? ? ? 95.8080 114.2592 ? ? ? bmse010450 1 C5 ? C ? ? ? ? 344.0352 11.4400 ? ? ? bmse010450 1 C6 ? C ? ? ? ? 454.1920 343.7152 ? ? ? bmse010450 1 C7 ? C ? ? ? ? 361.4624 368.5600 ? ? ? bmse010450 1 C8 ? C ? ? ? ? 162.2176 248.4032 ? ? ? bmse010450 1 C9 ? C ? ? ? ? 391.9328 153.2512 ? ? ? bmse010450 1 C10 ? C ? ? ? ? 191.0336 102.0928 ? ? ? bmse010450 1 C11 ? C ? ? ? ? 268.0992 70.1728 ? ? ? bmse010450 1 C12 ? C ? ? ? ? 363.6832 253.2064 ? ? ? bmse010450 1 C13 ? C ? ? ? ? 386.3104 275.8336 ? ? ? bmse010450 1 C14 ? C ? ? ? ? 231.1360 152.9760 ? ? ? bmse010450 1 C15 ? C ? ? ? ? 275.7216 134.5088 ? ? ? bmse010450 1 C16 ? C ? ? ? ? 324.4928 292.3968 ? ? ? bmse010450 1 C17 ? C ? ? ? ? 185.3024 187.8688 ? ? ? bmse010450 1 C18 ? C ? ? ? ? 332.8032 126.7712 ? ? ? bmse010450 1 C19 ? C ? ? ? ? 280.5824 283.1040 ? ? ? bmse010450 1 C20 ? C ? ? ? ? 252.8704 331.1040 ? ? ? bmse010450 1 C21 ? C ? ? ? ? 127.5488 110.2048 ? ? ? bmse010450 1 C22 ? C ? ? ? ? 318.7232 31.0176 ? ? ? bmse010450 1 C23 ? C ? ? ? ? 431.5648 321.0880 ? ? ? bmse010450 1 C24 ? C ? ? ? ? 332.7744 261.4880 ? ? ? bmse010450 1 C25 ? C ? ? ? ? 198.0576 157.0720 ? ? ? bmse010450 1 C26 ? C ? ? ? ? 302.0096 114.0160 ? ? ? bmse010450 1 C27 ? C ? ? ? ? 251.0176 179.7312 ? ? ? bmse010450 1 C28 ? C ? ? ? ? 280.5824 167.4848 ? ? ? bmse010450 1 C29 ? C ? ? ? ? 178.6752 131.6096 ? ? ? bmse010450 1 C30 ? C ? ? ? ? 297.7088 82.3040 ? ? ? bmse010450 1 C31 ? C ? ? ? ? 378.0288 306.7424 ? ? ? bmse010450 1 C32 ? C ? ? ? ? 347.1200 315.0240 ? ? ? bmse010450 1 C33 ? C ? ? ? ? 205.7952 214.1536 ? ? ? bmse010450 1 C34 ? C ? ? ? ? 336.8992 159.8496 ? ? ? bmse010450 1 C35 ? C ? ? ? ? 280.5824 251.1040 ? ? ? bmse010450 1 C36 ? C ? ? ? ? 310.1472 238.8608 ? ? ? bmse010450 1 C37 ? C ? ? ? ? 238.7712 209.2960 ? ? ? bmse010450 1 C38 ? C ? ? ? ? 310.1472 179.7312 ? ? ? bmse010450 1 O39 ? O ? ? ? ? 280.5824 347.1040 ? ? ? bmse010450 1 O40 ? O ? ? ? ? 139.9104 80.6880 ? ? ? bmse010450 1 O41 ? O ? ? ? ? 289.1104 18.8864 ? ? ? bmse010450 1 O42 ? O ? ? ? ? 439.8464 290.1760 ? ? ? bmse010450 1 O43 ? O ? ? ? ? 338.8352 345.9328 ? ? ? bmse010450 1 O44 ? O ? ? ? ? 193.8912 243.8592 ? ? ? bmse010450 1 O45 ? O ? ? ? ? 366.3200 172.4384 ? ? ? bmse010450 1 O46 ? O ? ? ? ? 252.8704 299.1040 ? ? ? bmse010450 1 O47 ? O ? ? ? ? 146.9312 135.6640 ? ? ? bmse010450 1 O48 ? O ? ? ? ? 323.0208 62.7264 ? ? ? bmse010450 1 O49 ? O ? ? ? ? 400.6560 329.3696 ? ? ? bmse010450 1 O50 ? O ? ? ? ? 251.0176 238.8608 ? ? ? bmse010450 1 O51 ? O ? ? ? ? 322.3904 209.2960 ? ? ? bmse010450 1 H52 ? H ? ? ? ? 155.8653 88.6516 ? ? ? bmse010450 1 H53 ? H ? ? ? ? 159.6332 60.8477 ? ? ? bmse010450 1 H54 ? H ? ? ? ? 187.4371 64.6156 ? ? ? bmse010450 1 H55 ? H ? ? ? ? 244.1384 41.1306 ? ? ? bmse010450 1 H56 ? H ? ? ? ? 261.1318 18.8040 ? ? ? bmse010450 1 H57 ? H ? ? ? ? 283.4584 35.7974 ? ? ? bmse010450 1 H58 ? H ? ? ? ? 235.0746 364.2863 ? ? ? bmse010450 1 H59 ? H ? ? ? ? 207.9729 357.0233 ? ? ? bmse010450 1 H60 ? H ? ? ? ? 215.2358 329.9217 ? ? ? bmse010450 1 H61 ? H ? ? ? ? 98.3218 133.9393 ? ? ? bmse010450 1 H62 ? H ? ? ? ? 76.1279 116.7730 ? ? ? bmse010450 1 H63 ? H ? ? ? ? 93.2942 94.5791 ? ? ? bmse010450 1 H64 ? H ? ? ? ? 331.8969 -4.2536 ? ? ? bmse010450 1 H65 ? H ? ? ? ? 359.7288 -0.6982 ? ? ? bmse010450 1 H66 ? H ? ? ? ? 356.1734 27.1336 ? ? ? bmse010450 1 H67 ? H ? ? ? ? 468.2210 329.6862 ? ? ? bmse010450 1 H68 ? H ? ? ? ? 468.2210 357.7442 ? ? ? bmse010450 1 H69 ? H ? ? ? ? 440.1630 357.7442 ? ? ? bmse010450 1 H70 ? H ? ? ? ? 375.4914 354.5310 ? ? ? bmse010450 1 H71 ? H ? ? ? ? 375.4914 382.5890 ? ? ? bmse010450 1 H72 ? H ? ? ? ? 347.4334 382.5890 ? ? ? bmse010450 1 H73 ? H ? ? ? ? 165.0351 268.0421 ? ? ? bmse010450 1 H74 ? H ? ? ? ? 142.5787 251.2207 ? ? ? bmse010450 1 H75 ? H ? ? ? ? 159.4001 228.7643 ? ? ? bmse010450 1 H76 ? H ? ? ? ? 380.0377 137.3725 ? ? ? bmse010450 1 H77 ? H ? ? ? ? 407.8115 141.3561 ? ? ? bmse010450 1 H78 ? H ? ? ? ? 403.8279 169.1299 ? ? ? bmse010450 1 H79 ? H ? ? ? ? 204.4928 87.5163 ? ? ? bmse010450 1 H80 ? H ? ? ? ? 207.7258 112.8165 ? ? ? bmse010450 1 H81 ? H ? ? ? ? 263.8801 89.5590 ? ? ? bmse010450 1 H82 ? H ? ? ? ? 248.2749 69.3846 ? ? ? bmse010450 1 H83 ? H ? ? ? ? 368.8183 234.0425 ? ? ? bmse010450 1 H84 ? H ? ? ? ? 405.4743 270.6985 ? ? ? bmse010450 1 H85 ? H ? ? ? ? 238.9399 134.7353 ? ? ? bmse010450 1 H86 ? H ? ? ? ? 257.3054 127.1286 ? ? ? bmse010450 1 H87 ? H ? ? ? ? 305.3289 297.5319 ? ? ? bmse010450 1 H88 ? H ? ? ? ? 165.6423 190.5346 ? ? ? bmse010450 1 H89 ? H ? ? ? ? 348.5897 114.7541 ? ? ? bmse010450 1 H90 ? H ? ? ? ? 300.1210 279.6588 ? ? ? bmse010450 1 H91 ? H ? ? ? ? 287.3682 301.7474 ? ? ? bmse010450 1 H92 ? H ? ? ? ? 171.0120 149.9099 ? ? ? bmse010450 1 H93 ? H ? ? ? ? 295.0435 62.6438 ? ? ? bmse010450 1 H94 ? H ? ? ? ? 264.0865 262.1272 ? ? ? bmse010450 1 H95 ? H ? ? ? ? 306.2758 258.3194 ? ? ? bmse010450 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 ? bmse010450 1 C2 C2 ? bmse010450 1 C3 C3 ? bmse010450 1 C4 C4 ? bmse010450 1 C5 C5 ? bmse010450 1 C6 C6 ? bmse010450 1 C7 C7 ? bmse010450 1 C8 C8 ? bmse010450 1 C9 C9 ? bmse010450 1 C10 C10 ? bmse010450 1 C11 C11 ? bmse010450 1 C12 C12 ? bmse010450 1 C13 C13 ? bmse010450 1 C14 C14 ? bmse010450 1 C15 C15 ? bmse010450 1 C16 C16 ? bmse010450 1 C17 C17 ? bmse010450 1 C18 C18 ? bmse010450 1 C19 C19 ? bmse010450 1 C20 C20 ? bmse010450 1 C21 C21 ? bmse010450 1 C22 C22 ? bmse010450 1 C23 C23 ? bmse010450 1 C24 C24 ? bmse010450 1 C25 C25 ? bmse010450 1 C26 C26 ? bmse010450 1 C27 C27 ? bmse010450 1 C28 C28 ? bmse010450 1 C29 C29 ? bmse010450 1 C30 C30 ? bmse010450 1 C31 C31 ? bmse010450 1 C32 C32 ? bmse010450 1 C33 C33 ? bmse010450 1 C34 C34 ? bmse010450 1 C35 C35 ? bmse010450 1 C36 C36 ? bmse010450 1 C37 C37 ? bmse010450 1 C38 C38 ? bmse010450 1 O39 O39 ? bmse010450 1 O40 O40 ? bmse010450 1 O41 O41 ? bmse010450 1 O42 O42 ? bmse010450 1 O43 O43 ? bmse010450 1 O44 O44 ? bmse010450 1 O45 O45 ? bmse010450 1 O46 O46 ? bmse010450 1 O47 O47 ? bmse010450 1 O48 O48 ? bmse010450 1 O49 O49 ? bmse010450 1 O50 O50 ? bmse010450 1 O51 O51 ? bmse010450 1 H52 H52 ? bmse010450 1 H53 H53 ? bmse010450 1 H54 H54 ? bmse010450 1 H55 H55 ? bmse010450 1 H56 H56 ? bmse010450 1 H57 H57 ? bmse010450 1 H58 H58 ? bmse010450 1 H59 H59 ? bmse010450 1 H60 H60 ? bmse010450 1 H61 H61 ? bmse010450 1 H62 H62 ? bmse010450 1 H63 H63 ? bmse010450 1 H64 H64 ? bmse010450 1 H65 H65 ? bmse010450 1 H66 H66 ? bmse010450 1 H67 H67 ? bmse010450 1 H68 H68 ? bmse010450 1 H69 H69 ? bmse010450 1 H70 H70 ? bmse010450 1 H71 H71 ? bmse010450 1 H72 H72 ? bmse010450 1 H73 H73 ? bmse010450 1 H74 H74 ? bmse010450 1 H75 H75 ? bmse010450 1 H76 H76 ? bmse010450 1 H77 H77 ? bmse010450 1 H78 H78 ? bmse010450 1 H79 H79 ? bmse010450 1 H80 H80 ? bmse010450 1 H81 H81 ? bmse010450 1 H82 H82 ? bmse010450 1 H83 H83 ? bmse010450 1 H84 H84 ? bmse010450 1 H85 H85 ? bmse010450 1 H86 H86 ? bmse010450 1 H87 H87 ? bmse010450 1 H88 H88 ? bmse010450 1 H89 H89 ? bmse010450 1 H90 H90 ? bmse010450 1 H91 H91 ? bmse010450 1 H92 H92 ? bmse010450 1 H93 H93 ? bmse010450 1 H94 H94 ? bmse010450 1 H95 H95 ? bmse010450 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 C10 ? bmse010450 1 2 covalent SING C2 C11 ? bmse010450 1 3 covalent SING C3 C20 ? bmse010450 1 4 covalent SING C4 C21 ? bmse010450 1 5 covalent SING C5 C22 ? bmse010450 1 6 covalent SING C6 C23 ? bmse010450 1 7 covalent SING C7 O43 ? bmse010450 1 8 covalent SING C8 O44 ? bmse010450 1 9 covalent SING C9 O45 ? bmse010450 1 10 covalent SING C10 C29 ? bmse010450 1 11 covalent SING C11 C30 ? bmse010450 1 12 covalent DOUB C12 C13 ? bmse010450 1 13 covalent SING C12 C24 ? bmse010450 1 14 covalent SING C13 C31 ? bmse010450 1 15 covalent DOUB C14 C25 ? bmse010450 1 16 covalent SING C14 C27 ? bmse010450 1 17 covalent DOUB C15 C26 ? bmse010450 1 18 covalent SING C15 C28 ? bmse010450 1 19 covalent DOUB C16 C24 ? bmse010450 1 20 covalent SING C16 C32 ? bmse010450 1 21 covalent SING C17 C25 ? bmse010450 1 22 covalent DOUB C17 C33 ? bmse010450 1 23 covalent SING C18 C26 ? bmse010450 1 24 covalent DOUB C18 C34 ? bmse010450 1 25 covalent SING C19 C35 ? bmse010450 1 26 covalent SING C19 O46 ? bmse010450 1 27 covalent DOUB C20 O39 ? bmse010450 1 28 covalent SING C20 O46 ? bmse010450 1 29 covalent DOUB C21 O40 ? bmse010450 1 30 covalent SING C21 O47 ? bmse010450 1 31 covalent DOUB C22 O41 ? bmse010450 1 32 covalent SING C22 O48 ? bmse010450 1 33 covalent DOUB C23 O42 ? bmse010450 1 34 covalent SING C23 O49 ? bmse010450 1 35 covalent SING C24 C36 ? bmse010450 1 36 covalent SING C25 C29 ? bmse010450 1 37 covalent SING C26 C30 ? bmse010450 1 38 covalent SING C27 C28 ? bmse010450 1 39 covalent DOUB C27 C37 ? bmse010450 1 40 covalent DOUB C28 C38 ? bmse010450 1 41 covalent SING C29 O47 ? bmse010450 1 42 covalent SING C30 O48 ? bmse010450 1 43 covalent DOUB C31 C32 ? bmse010450 1 44 covalent SING C31 O49 ? bmse010450 1 45 covalent SING C32 O43 ? bmse010450 1 46 covalent SING C33 C37 ? bmse010450 1 47 covalent SING C33 O44 ? bmse010450 1 48 covalent SING C34 C38 ? bmse010450 1 49 covalent SING C34 O45 ? bmse010450 1 50 covalent SING C35 C36 ? bmse010450 1 51 covalent SING C35 O50 ? bmse010450 1 52 covalent SING C36 O51 ? bmse010450 1 53 covalent SING C37 O50 ? bmse010450 1 54 covalent SING C38 O51 ? bmse010450 1 55 covalent SING C1 H52 ? bmse010450 1 56 covalent SING C1 H53 ? bmse010450 1 57 covalent SING C1 H54 ? bmse010450 1 58 covalent SING C2 H55 ? bmse010450 1 59 covalent SING C2 H56 ? bmse010450 1 60 covalent SING C2 H57 ? bmse010450 1 61 covalent SING C3 H58 ? bmse010450 1 62 covalent SING C3 H59 ? bmse010450 1 63 covalent SING C3 H60 ? bmse010450 1 64 covalent SING C4 H61 ? bmse010450 1 65 covalent SING C4 H62 ? bmse010450 1 66 covalent SING C4 H63 ? bmse010450 1 67 covalent SING C5 H64 ? bmse010450 1 68 covalent SING C5 H65 ? bmse010450 1 69 covalent SING C5 H66 ? bmse010450 1 70 covalent SING C6 H67 ? bmse010450 1 71 covalent SING C6 H68 ? bmse010450 1 72 covalent SING C6 H69 ? bmse010450 1 73 covalent SING C7 H70 ? bmse010450 1 74 covalent SING C7 H71 ? bmse010450 1 75 covalent SING C7 H72 ? bmse010450 1 76 covalent SING C8 H73 ? bmse010450 1 77 covalent SING C8 H74 ? bmse010450 1 78 covalent SING C8 H75 ? bmse010450 1 79 covalent SING C9 H76 ? bmse010450 1 80 covalent SING C9 H77 ? bmse010450 1 81 covalent SING C9 H78 ? bmse010450 1 82 covalent SING C10 H79 ? bmse010450 1 83 covalent SING C10 H80 ? bmse010450 1 84 covalent SING C11 H81 ? bmse010450 1 85 covalent SING C11 H82 ? bmse010450 1 86 covalent SING C12 H83 ? bmse010450 1 87 covalent SING C13 H84 ? bmse010450 1 88 covalent SING C14 H85 ? bmse010450 1 89 covalent SING C15 H86 ? bmse010450 1 90 covalent SING C16 H87 ? bmse010450 1 91 covalent SING C17 H88 ? bmse010450 1 92 covalent SING C18 H89 ? bmse010450 1 93 covalent SING C19 H90 ? bmse010450 1 94 covalent SING C19 H91 ? bmse010450 1 95 covalent SING C29 H92 ? bmse010450 1 96 covalent SING C30 H93 ? bmse010450 1 97 covalent SING C35 H94 ? bmse010450 1 98 covalent SING C36 H95 ? bmse010450 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 278 "Compound Number" ? Unnamed ? "matching entry" ? bmse010450 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 bmse010450 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010450 _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_278 ? Solute Saturated ? ? 1 ? "John Ralph Lab" Unnamed n/a bmse010450 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010450 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010450 _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_278 ? Solute Saturated ? ? 1 ? "John Ralph Lab" Unnamed n/a bmse010450 2 2 Acetone ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010450 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010450 _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_278 ? Solute Saturated ? ? 1 ? "John Ralph Lab" Unnamed n/a bmse010450 3 2 DMSO ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010450 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 bmse010450 _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 bmse010450 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010450 _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 ? ? bmse010450 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010450 1 stop_ save_ save_Bruker_250 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_250 _NMR_spectrometer.Entry_ID bmse010450 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model WM _NMR_spectrometer.Field_strength 250 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010450 _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_250 ? ? bmse010450 1 2 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010450 1 3 "1D 1H" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010450 1 4 "1D 13C" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010450 1 5 "1D 13C" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010450 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 bmse010450 _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 ? ? ? bmse010450 1 C 13 CDCl3 "solvent carbon" ppm 77.00 internal direct ? ? ? ? bmse010450 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 bmse010450 _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 ? ? ? bmse010450 2 C 13 Acetone-d6 "solvent methyl carbon" ppm 29.83 internal direct ? ? ? ? bmse010450 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 bmse010450 _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 ? ? ? bmse010450 3 C 13 DMSO-d6 "solvent methyl carbon" ppm 39.50 internal direct ? ? ? ? bmse010450 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 bmse010450 _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 bmse010450 1 2 "1D 13C" 1 $sample_1 bmse010450 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 ? ? bmse010450 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? ? 1 1 ? 1 C1 C 13 10.19 ? ? 1 ? ? ? ? ? BG ? bmse010450 1 2 ? ? 1 1 ? 1 C2 C 13 10.19 ? ? 1 ? ? ? ? ? CG ? bmse010450 1 3 ? ? 1 1 ? 1 C6 C 13 20.74 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010450 1 4 ? ? 1 1 ? 1 C3 C 13 20.84 ? ? 1 ? ? ? ? ? AAAcMe ? bmse010450 1 5 ? ? 1 1 ? 1 C4 C 13 21.40 ? ? 1 ? ? ? ? ? BAcMe ? bmse010450 1 6 ? ? 1 1 ? 1 C5 C 13 21.40 ? ? 1 ? ? ? ? ? CAcMe ? bmse010450 1 7 ? ? 1 1 ? 1 C10 C 13 29.28 ? ? 1 ? ? ? ? ? BB ? bmse010450 1 8 ? ? 1 1 ? 1 C11 C 13 29.38 ? ? 1 ? ? ? ? ? CB ? bmse010450 1 9 ? ? 1 1 ? 1 C7 C 13 56.10 ? ? 4 ? ? ? ? ? OMe ? bmse010450 1 10 ? ? 1 1 ? 1 C8 C 13 56.17 ? ? 4 ? ? ? ? ? OMe ? bmse010450 1 11 ? ? 1 1 ? 1 C9 C 13 56.22 ? ? 4 ? ? ? ? ? OMe ? bmse010450 1 12 ? ? 1 1 ? 1 C19 C 13 63.93 ? ? 1 ? ? ? ? ? AG ? bmse010450 1 13 ? ? 1 1 ? 1 C10 C 13 77.26 ? ? 1 ? ? ? ? ? BA ? bmse010450 1 14 ? ? 1 1 ? 1 C11 C 13 77.51 ? ? 1 ? ? ? ? ? CA ? bmse010450 1 15 ? ? 1 1 ? 1 C35 C 13 82.76 ? ? 1 ? ? ? ? ? AB ? bmse010450 1 16 ? ? 1 1 ? 1 C36 C 13 84.45 ? ? 1 ? ? ? ? ? AA ? bmse010450 1 17 ? ? 1 1 ? 1 C17 C 13 110.27 ? ? 1 ? ? ? ? ? B2 ? bmse010450 1 18 ? ? 1 1 ? 1 C18 C 13 111.03 ? ? 1 ? ? ? ? ? C2 ? bmse010450 1 19 ? ? 1 1 ? 1 C16 C 13 111.51 ? ? 1 ? ? ? ? ? A2 ? bmse010450 1 20 ? ? 1 1 ? 1 C14 C 13 119.26 ? ? 1 ? ? ? ? ? B6 ? bmse010450 1 21 ? ? 1 1 ? 1 C15 C 13 119.74 ? ? 1 ? ? ? ? ? C6 ? bmse010450 1 22 ? ? 1 1 ? 1 C12 C 13 119.91 ? ? 1 ? ? ? ? ? A6 ? bmse010450 1 23 ? ? 1 1 ? 1 C13 C 13 122.76 ? ? 1 ? ? ? ? ? A5 ? bmse010450 1 24 ? ? 1 1 ? 1 C27 C 13 132.63 ? ? 1 ? ? ? ? ? B5 ? bmse010450 1 25 ? ? 1 1 ? 1 C28 C 13 132.63 ? ? 1 ? ? ? ? ? C5 ? bmse010450 1 26 ? ? 1 1 ? 1 C24 C 13 137.13 ? ? 1 ? ? ? ? ? A1 ? bmse010450 1 27 ? ? 1 1 ? 1 C25 C 13 137.28 ? ? 1 ? ? ? ? ? B1 ? bmse010450 1 28 ? ? 1 1 ? 1 C26 C 13 137.28 ? ? 1 ? ? ? ? ? C1 ? bmse010450 1 29 ? ? 1 1 ? 1 C31 C 13 139.95 ? ? 1 ? ? ? ? ? A4 ? bmse010450 1 30 ? ? 1 1 ? 1 C37 C 13 146.17 ? ? 1 ? ? ? ? ? B4 ? bmse010450 1 31 ? ? 1 1 ? 1 C38 C 13 146.57 ? ? 1 ? ? ? ? ? C4 ? bmse010450 1 32 ? ? 1 1 ? 1 C32 C 13 151.32 ? ? 1 ? ? ? ? ? A3 ? bmse010450 1 33 ? ? 1 1 ? 1 C33 C 13 152.32 ? ? 1 ? ? ? ? ? B3 ? bmse010450 1 34 ? ? 1 1 ? 1 C34 C 13 152.52 ? ? 1 ? ? ? ? ? C3 ? bmse010450 1 35 ? ? 1 1 ? 1 C23 C 13 168.84 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010450 1 36 ? ? 1 1 ? 1 C21 C 13 170.48 ? ? 4 ? ? ? ? ? BAcC=O ? bmse010450 1 37 ? ? 1 1 ? 1 C22 C 13 170.58 ? ? 4 ? ? ? ? ? CAcC=O ? bmse010450 1 38 ? ? 1 1 ? 1 C20 C 13 170.76 ? ? 1 ? ? ? ? ? AGAcC=O ? bmse010450 1 39 ? ? 1 1 ? 1 H52 H 1 0.94 ? ? 1 ? ? ? ? ? BG ? bmse010450 1 40 ? ? 1 1 ? 1 H53 H 1 0.94 ? ? 1 ? ? ? ? ? BG ? bmse010450 1 41 ? ? 1 1 ? 1 H54 H 1 0.94 ? ? 1 ? ? ? ? ? BG ? bmse010450 1 42 ? ? 1 1 ? 1 H55 H 1 0.94 ? ? 1 ? ? ? ? ? CG ? bmse010450 1 43 ? ? 1 1 ? 1 H56 H 1 0.94 ? ? 1 ? ? ? ? ? CG ? bmse010450 1 44 ? ? 1 1 ? 1 H57 H 1 0.94 ? ? 1 ? ? ? ? ? CG ? bmse010450 1 45 ? ? 1 1 ? 1 H79 H 1 1.88 ? ? 1 ? ? ? ? ? BB ? bmse010450 1 46 ? ? 1 1 ? 1 H80 H 1 1.88 ? ? 1 ? ? ? ? ? BB ? bmse010450 1 47 ? ? 1 1 ? 1 H81 H 1 1.88 ? ? 1 ? ? ? ? ? CB ? bmse010450 1 48 ? ? 1 1 ? 1 H82 H 1 1.88 ? ? 1 ? ? ? ? ? CB ? bmse010450 1 49 ? ? 1 1 ? 1 H58 H 1 1.97 ? ? 4 ? ? ? ? ? AcMe ? bmse010450 1 50 ? ? 1 1 ? 1 H59 H 1 1.97 ? ? 4 ? ? ? ? ? AcMe ? bmse010450 1 51 ? ? 1 1 ? 1 H60 H 1 1.97 ? ? 4 ? ? ? ? ? AcMe ? bmse010450 1 52 ? ? 1 1 ? 1 H61 H 1 2.08 ? ? 4 ? ? ? ? ? AcMe ? bmse010450 1 53 ? ? 1 1 ? 1 H62 H 1 2.08 ? ? 4 ? ? ? ? ? AcMe ? bmse010450 1 54 ? ? 1 1 ? 1 H63 H 1 2.08 ? ? 4 ? ? ? ? ? AcMe ? bmse010450 1 55 ? ? 1 1 ? 1 H64 H 1 2.12 ? ? 4 ? ? ? ? ? AcMe ? bmse010450 1 56 ? ? 1 1 ? 1 H65 H 1 2.12 ? ? 4 ? ? ? ? ? AcMe ? bmse010450 1 57 ? ? 1 1 ? 1 H66 H 1 2.12 ? ? 4 ? ? ? ? ? AcMe ? bmse010450 1 58 ? ? 1 1 ? 1 H67 H 1 2.30 ? ? 4 ? ? ? ? ? AcMe ? bmse010450 1 59 ? ? 1 1 ? 1 H68 H 1 2.30 ? ? 4 ? ? ? ? ? AcMe ? bmse010450 1 60 ? ? 1 1 ? 1 H69 H 1 2.30 ? ? 4 ? ? ? ? ? AcMe ? bmse010450 1 61 ? ? 1 1 ? 1 H70 H 1 3.74 ? ? 4 ? ? ? ? ? OMe ? bmse010450 1 62 ? ? 1 1 ? 1 H71 H 1 3.74 ? ? 4 ? ? ? ? ? OMe ? bmse010450 1 63 ? ? 1 1 ? 1 H72 H 1 3.74 ? ? 4 ? ? ? ? ? OMe ? bmse010450 1 64 ? ? 1 1 ? 1 H73 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010450 1 65 ? ? 1 1 ? 1 H74 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010450 1 66 ? ? 1 1 ? 1 H75 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010450 1 67 ? ? 1 1 ? 1 H76 H 1 3.90 ? ? 4 ? ? ? ? ? OMe ? bmse010450 1 68 ? ? 1 1 ? 1 H77 H 1 3.90 ? ? 4 ? ? ? ? ? OMe ? bmse010450 1 69 ? ? 1 1 ? 1 H78 H 1 3.90 ? ? 4 ? ? ? ? ? OMe ? bmse010450 1 70 ? ? 1 1 ? 1 H90 H 1 4.08 ? ? 1 ? ? ? ? ? G1 ? bmse010450 1 71 ? ? 1 1 ? 1 H94 H 1 4.14 ? ? 1 ? ? ? ? ? B ? bmse010450 1 72 ? ? 1 1 ? 1 H91 H 1 4.49 ? ? 1 ? ? ? ? ? G2 ? bmse010450 1 73 ? ? 1 1 ? 1 H95 H 1 4.85 ? ? 1 ? ? ? ? ? A ? bmse010450 1 74 ? ? 1 1 ? 1 H92 H 1 5.70 ? ? 1 ? ? ? ? ? BA ? bmse010450 1 75 ? ? 1 1 ? 1 H93 H 1 5.70 ? ? 1 ? ? ? ? ? CA ? bmse010450 1 76 ? ? 1 1 ? 1 H83 H 1 6.96 0.09 ? 1 ? ? ? ? ? aromaticH ? bmse010450 1 77 ? ? 1 1 ? 1 H84 H 1 6.96 0.09 ? 1 ? ? ? ? ? aromaticH ? bmse010450 1 78 ? ? 1 1 ? 1 H85 H 1 6.96 0.09 ? 1 ? ? ? ? ? aromaticH ? bmse010450 1 79 ? ? 1 1 ? 1 H86 H 1 6.96 0.09 ? 1 ? ? ? ? ? aromaticH ? bmse010450 1 80 ? ? 1 1 ? 1 H87 H 1 6.96 0.09 ? 1 ? ? ? ? ? aromaticH ? bmse010450 1 81 ? ? 1 1 ? 1 H88 H 1 6.96 0.09 ? 1 ? ? ? ? ? aromaticH ? bmse010450 1 82 ? ? 1 1 ? 1 H89 H 1 6.96 0.09 ? 1 ? ? ? ? ? aromaticH ? bmse010450 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 9 bmse010450 1 1 10 bmse010450 1 1 11 bmse010450 1 2 36 bmse010450 1 2 37 bmse010450 1 3 49 bmse010450 1 3 50 bmse010450 1 3 51 bmse010450 1 3 52 bmse010450 1 3 53 bmse010450 1 3 54 bmse010450 1 3 55 bmse010450 1 3 56 bmse010450 1 3 57 bmse010450 1 3 58 bmse010450 1 3 59 bmse010450 1 3 60 bmse010450 1 4 61 bmse010450 1 4 62 bmse010450 1 4 63 bmse010450 1 4 64 bmse010450 1 4 65 bmse010450 1 4 66 bmse010450 1 4 67 bmse010450 1 4 68 bmse010450 1 4 69 bmse010450 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 bmse010450 _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 3 "1D 1H" 2 $sample_2 bmse010450 2 4 "1D 13C" 2 $sample_2 bmse010450 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 ? ? bmse010450 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? ? 1 1 ? 1 C1 C 13 10.43 ? ? 1 ? ? ? ? ? BG ? bmse010450 2 2 ? ? 1 1 ? 1 C2 C 13 10.43 ? ? 1 ? ? ? ? ? CG ? bmse010450 2 3 ? ? 1 1 ? 1 C6 C 13 20.50 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010450 2 4 ? ? 1 1 ? 1 C3 C 13 20.58 ? ? 1 ? ? ? ? ? AAAcMe ? bmse010450 2 5 ? ? 1 1 ? 1 C4 C 13 21.10 ? ? 1 ? ? ? ? ? BAcMe ? bmse010450 2 6 ? ? 1 1 ? 1 C5 C 13 21.10 ? ? 1 ? ? ? ? ? CAcMe ? bmse010450 2 7 ? ? 1 1 ? 1 C10 C 13 30.08 ? ? 1 ? ? ? ? ? BB ? bmse010450 2 8 ? ? 1 1 ? 1 C11 C 13 30.43 ? ? 1 ? ? ? ? ? CB ? bmse010450 2 9 ? ? 1 1 ? 1 C7 C 13 56.19 ? ? 4 ? ? ? ? ? OMe ? bmse010450 2 10 ? ? 1 1 ? 1 C8 C 13 56.32 ? ? 4 ? ? ? ? ? OMe ? bmse010450 2 11 ? ? 1 1 ? 1 C9 C 13 56.38 ? ? 4 ? ? ? ? ? OMe ? bmse010450 2 12 ? ? 1 1 ? 1 C19 C 13 64.33 ? ? 1 ? ? ? ? ? AG ? bmse010450 2 13 ? ? 1 1 ? 1 C10 C 13 77.49 ? ? 1 ? ? ? ? ? BA ? bmse010450 2 14 ? ? 1 1 ? 1 C11 C 13 77.62 ? ? 1 ? ? ? ? ? CA ? bmse010450 2 15 ? ? 1 1 ? 1 C35 C 13 83.41 ? ? 1 ? ? ? ? ? AB ? bmse010450 2 16 ? ? 1 1 ? 1 C36 C 13 85.33 ? ? 1 ? ? ? ? ? AA ? bmse010450 2 17 ? ? 1 1 ? 1 C17 C 13 110.79 ? ? 1 ? ? ? ? ? B2 ? bmse010450 2 18 ? ? 1 1 ? 1 C18 C 13 111.19 ? ? 1 ? ? ? ? ? C2 ? bmse010450 2 19 ? ? 1 1 ? 1 C16 C 13 112.78 ? ? 1 ? ? ? ? ? A2 ? bmse010450 2 20 ? ? 1 1 ? 1 C14 C 13 119.35 ? ? 1 ? ? ? ? ? B6 ? bmse010450 2 21 ? ? 1 1 ? 1 C15 C 13 120.00 ? ? 1 ? ? ? ? ? C6 ? bmse010450 2 22 ? ? 1 1 ? 1 C12 C 13 120.74 ? ? 1 ? ? ? ? ? A6 ? bmse010450 2 23 ? ? 1 1 ? 1 C13 C 13 123.46 ? ? 1 ? ? ? ? ? A5 ? bmse010450 2 24 ? ? 1 1 ? 1 C27 C 13 133.22 ? ? 1 ? ? ? ? ? B5 ? bmse010450 2 25 ? ? 1 1 ? 1 C28 C 13 133.42 ? ? 1 ? ? ? ? ? C5 ? bmse010450 2 26 ? ? 1 1 ? 1 C24 C 13 138.06 ? ? 1 ? ? ? ? ? A1 ? bmse010450 2 27 ? ? 1 1 ? 1 C25 C 13 138.57 ? ? 1 ? ? ? ? ? B1 ? bmse010450 2 28 ? ? 1 1 ? 1 C26 C 13 138.75 ? ? 1 ? ? ? ? ? C1 ? bmse010450 2 29 ? ? 1 1 ? 1 C31 C 13 140.80 ? ? 1 ? ? ? ? ? A4 ? bmse010450 2 30 ? ? 1 1 ? 1 C37 C 13 146.86 ? ? 1 ? ? ? ? ? B4 ? bmse010450 2 31 ? ? 1 1 ? 1 C38 C 13 147.24 ? ? 1 ? ? ? ? ? C4 ? bmse010450 2 32 ? ? 1 1 ? 1 C32 C 13 152.14 ? ? 1 ? ? ? ? ? A3 ? bmse010450 2 33 ? ? 1 1 ? 1 C33 C 13 153.35 ? ? 1 ? ? ? ? ? B3 ? bmse010450 2 34 ? ? 1 1 ? 1 C34 C 13 153.53 ? ? 1 ? ? ? ? ? C3 ? bmse010450 2 35 ? ? 1 1 ? 1 C23 C 13 168.94 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010450 2 36 ? ? 1 1 ? 1 C21 C 13 170.45 ? ? 1 ? ? ? ? ? BAcC=O ? bmse010450 2 37 ? ? 1 1 ? 1 C22 C 13 170.45 ? ? 1 ? ? ? ? ? CAcC=O ? bmse010450 2 38 ? ? 1 1 ? 1 C20 C 13 170.74 ? ? 1 ? ? ? ? ? AGAcC=O ? bmse010450 2 39 ? ? 1 1 ? 1 H52 H 1 0.93 ? ? 1 ? ? ? ? ? BG ? bmse010450 2 40 ? ? 1 1 ? 1 H53 H 1 0.93 ? ? 1 ? ? ? ? ? BG ? bmse010450 2 41 ? ? 1 1 ? 1 H54 H 1 0.93 ? ? 1 ? ? ? ? ? BG ? bmse010450 2 42 ? ? 1 1 ? 1 H55 H 1 0.93 ? ? 1 ? ? ? ? ? CG ? bmse010450 2 43 ? ? 1 1 ? 1 H56 H 1 0.93 ? ? 1 ? ? ? ? ? CG ? bmse010450 2 44 ? ? 1 1 ? 1 H57 H 1 0.93 ? ? 1 ? ? ? ? ? CG ? bmse010450 2 45 ? ? 1 1 ? 1 H79 H 1 1.91 ? ? 1 ? ? ? ? ? BB ? bmse010450 2 46 ? ? 1 1 ? 1 H80 H 1 1.91 ? ? 1 ? ? ? ? ? BB ? bmse010450 2 47 ? ? 1 1 ? 1 H81 H 1 1.91 ? ? 1 ? ? ? ? ? CB ? bmse010450 2 48 ? ? 1 1 ? 1 H82 H 1 1.91 ? ? 1 ? ? ? ? ? CB ? bmse010450 2 49 ? ? 1 1 ? 1 H58 H 1 1.91 ? ? 1 ? ? ? ? ? GAcMe ? bmse010450 2 50 ? ? 1 1 ? 1 H59 H 1 1.91 ? ? 1 ? ? ? ? ? GAcMe ? bmse010450 2 51 ? ? 1 1 ? 1 H60 H 1 1.91 ? ? 1 ? ? ? ? ? GAcMe ? bmse010450 2 52 ? ? 1 1 ? 1 H61 H 1 2.07 ? ? 1 ? ? ? ? ? BAAcMe ? bmse010450 2 53 ? ? 1 1 ? 1 H62 H 1 2.07 ? ? 1 ? ? ? ? ? BAAcMe ? bmse010450 2 54 ? ? 1 1 ? 1 H63 H 1 2.07 ? ? 1 ? ? ? ? ? BAAcMe ? bmse010450 2 55 ? ? 1 1 ? 1 H64 H 1 2.07 ? ? 1 ? ? ? ? ? CAAcMe ? bmse010450 2 56 ? ? 1 1 ? 1 H65 H 1 2.07 ? ? 1 ? ? ? ? ? CAAcMe ? bmse010450 2 57 ? ? 1 1 ? 1 H66 H 1 2.07 ? ? 1 ? ? ? ? ? CAAcMe ? bmse010450 2 58 ? ? 1 1 ? 1 H67 H 1 2.24 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010450 2 59 ? ? 1 1 ? 1 H68 H 1 2.24 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010450 2 60 ? ? 1 1 ? 1 H69 H 1 2.24 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010450 2 61 ? ? 1 1 ? 1 H70 H 1 3.79 ? ? 4 ? ? ? ? ? OMe ? bmse010450 2 62 ? ? 1 1 ? 1 H71 H 1 3.79 ? ? 4 ? ? ? ? ? OMe ? bmse010450 2 63 ? ? 1 1 ? 1 H72 H 1 3.79 ? ? 4 ? ? ? ? ? OMe ? bmse010450 2 64 ? ? 1 1 ? 1 H73 H 1 3.94 ? ? 4 ? ? ? ? ? OMe ? bmse010450 2 65 ? ? 1 1 ? 1 H74 H 1 3.94 ? ? 4 ? ? ? ? ? OMe ? bmse010450 2 66 ? ? 1 1 ? 1 H75 H 1 3.94 ? ? 4 ? ? ? ? ? OMe ? bmse010450 2 67 ? ? 1 1 ? 1 H76 H 1 3.94 ? ? 4 ? ? ? ? ? OMe ? bmse010450 2 68 ? ? 1 1 ? 1 H77 H 1 3.94 ? ? 4 ? ? ? ? ? OMe ? bmse010450 2 69 ? ? 1 1 ? 1 H78 H 1 3.94 ? ? 4 ? ? ? ? ? OMe ? bmse010450 2 70 ? ? 1 1 ? 1 H90 H 1 4.05 ? ? 1 ? ? ? ? ? G1 ? bmse010450 2 71 ? ? 1 1 ? 1 H94 H 1 4.30 ? ? 1 ? ? ? ? ? B ? bmse010450 2 72 ? ? 1 1 ? 1 H91 H 1 4.43 ? ? 1 ? ? ? ? ? G2 ? bmse010450 2 73 ? ? 1 1 ? 1 H95 H 1 4.93 ? ? 1 ? ? ? ? ? A ? bmse010450 2 74 ? ? 1 1 ? 1 H92 H 1 5.71 ? ? 1 ? ? ? ? ? BA ? bmse010450 2 75 ? ? 1 1 ? 1 H93 H 1 5.71 ? ? 1 ? ? ? ? ? CA ? bmse010450 2 76 ? ? 1 1 ? 1 H84 H 1 7.03 0.03 ? 1 ? ? ? ? ? A5 ? bmse010450 2 77 ? ? 1 1 ? 1 H83 H 1 7.03 0.03 ? 1 ? ? ? ? ? A6 ? bmse010450 2 78 ? ? 1 1 ? 1 H85 H 1 7.03 0.03 ? 1 ? ? ? ? ? B6 ? bmse010450 2 79 ? ? 1 1 ? 1 H86 H 1 7.03 0.03 ? 1 ? ? ? ? ? C6 ? bmse010450 2 80 ? ? 1 1 ? 1 H88 H 1 7.09 ? ? 1 ? ? ? ? ? B2 ? bmse010450 2 81 ? ? 1 1 ? 1 H89 H 1 7.13 ? ? 1 ? ? ? ? ? C2 ? bmse010450 2 82 ? ? 1 1 ? 1 H87 H 1 7.17 ? ? 1 ? ? ? ? ? A2 ? bmse010450 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 9 bmse010450 2 1 10 bmse010450 2 1 11 bmse010450 2 2 61 bmse010450 2 2 62 bmse010450 2 2 63 bmse010450 2 2 64 bmse010450 2 2 65 bmse010450 2 2 66 bmse010450 2 2 67 bmse010450 2 2 68 bmse010450 2 2 69 bmse010450 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 bmse010450 _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 5 "1D 13C" 3 $sample_3 bmse010450 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 ? ? bmse010450 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? ? 1 1 ? 1 C1 C 13 10.02 ? ? 1 ? ? ? ? ? BG ? bmse010450 3 2 ? ? 1 1 ? 1 C2 C 13 10.02 ? ? 1 ? ? ? ? ? CG ? bmse010450 3 3 ? ? 1 1 ? 1 C6 C 13 20.36 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010450 3 4 ? ? 1 1 ? 1 C3 C 13 20.42 ? ? 1 ? ? ? ? ? AAAcMe ? bmse010450 3 5 ? ? 1 1 ? 1 C4 C 13 20.90 ? ? 1 ? ? ? ? ? BAcMe ? bmse010450 3 6 ? ? 1 1 ? 1 C5 C 13 20.90 ? ? 1 ? ? ? ? ? CAcMe ? bmse010450 3 7 ? ? 1 1 ? 1 C10 C 13 28.75 ? ? 1 ? ? ? ? ? BB ? bmse010450 3 8 ? ? 1 1 ? 1 C11 C 13 29.22 ? ? 1 ? ? ? ? ? CB ? bmse010450 3 9 ? ? 1 1 ? 1 C7 C 13 55.74 ? ? 4 ? ? ? ? ? OMe ? bmse010450 3 10 ? ? 1 1 ? 1 C8 C 13 55.94 ? ? 4 ? ? ? ? ? OMe ? bmse010450 3 11 ? ? 1 1 ? 1 C9 C 13 56.02 ? ? 4 ? ? ? ? ? OMe ? bmse010450 3 12 ? ? 1 1 ? 1 C19 C 13 63.14 ? ? 1 ? ? ? ? ? AG ? bmse010450 3 13 ? ? 1 1 ? 1 C10 C 13 76.34 ? ? 1 ? ? ? ? ? BA ? bmse010450 3 14 ? ? 1 1 ? 1 C11 C 13 76.39 ? ? 1 ? ? ? ? ? CA ? bmse010450 3 15 ? ? 1 1 ? 1 C35 C 13 81.80 ? ? 1 ? ? ? ? ? AB ? bmse010450 3 16 ? ? 1 1 ? 1 C36 C 13 84.06 ? ? 1 ? ? ? ? ? AA ? bmse010450 3 17 ? ? 1 1 ? 1 C17 C 13 109.96 ? ? 1 ? ? ? ? ? B2 ? bmse010450 3 18 ? ? 1 1 ? 1 C18 C 13 110.43 ? ? 1 ? ? ? ? ? C2 ? bmse010450 3 19 ? ? 1 1 ? 1 C16 C 13 112.08 ? ? 1 ? ? ? ? ? A2 ? bmse010450 3 20 ? ? 1 1 ? 1 C14 C 13 118.00 ? ? 1 ? ? ? ? ? B6 ? bmse010450 3 21 ? ? 1 1 ? 1 C15 C 13 118.71 ? ? 1 ? ? ? ? ? C6 ? bmse010450 3 22 ? ? 1 1 ? 1 C12 C 13 119.98 ? ? 1 ? ? ? ? ? A6 ? bmse010450 3 23 ? ? 1 1 ? 1 C13 C 13 122.61 ? ? 1 ? ? ? ? ? A5 ? bmse010450 3 24 ? ? 1 1 ? 1 C27 C 13 131.58 ? ? 1 ? ? ? ? ? B5 ? bmse010450 3 25 ? ? 1 1 ? 1 C28 C 13 131.77 ? ? 1 ? ? ? ? ? C5 ? bmse010450 3 26 ? ? 1 1 ? 1 C24 C 13 136.45 ? ? 1 ? ? ? ? ? A1 ? bmse010450 3 27 ? ? 1 1 ? 1 C25 C 13 137.33 ? ? 1 ? ? ? ? ? B1 ? bmse010450 3 28 ? ? 1 1 ? 1 C26 C 13 137.60 ? ? 1 ? ? ? ? ? C1 ? bmse010450 3 29 ? ? 1 1 ? 1 C31 C 13 139.23 ? ? 1 ? ? ? ? ? A4 ? bmse010450 3 30 ? ? 1 1 ? 1 C37 C 13 145.13 ? ? 1 ? ? ? ? ? B4 ? bmse010450 3 31 ? ? 1 1 ? 1 C38 C 13 145.55 ? ? 1 ? ? ? ? ? C4 ? bmse010450 3 32 ? ? 1 1 ? 1 C32 C 13 150.63 ? ? 1 ? ? ? ? ? A3 ? bmse010450 3 33 ? ? 1 1 ? 1 C33 C 13 151.98 ? ? 1 ? ? ? ? ? B3 ? bmse010450 3 34 ? ? 1 1 ? 1 C34 C 13 152.16 ? ? 1 ? ? ? ? ? C3 ? bmse010450 3 35 ? ? 1 1 ? 1 C23 C 13 168.47 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010450 3 36 ? ? 1 1 ? 1 C21 C 13 169.89 ? ? 4 ? ? ? ? ? BAcC=O ? bmse010450 3 37 ? ? 1 1 ? 1 C22 C 13 169.92 ? ? 4 ? ? ? ? ? CAcC=O ? bmse010450 3 38 ? ? 1 1 ? 1 C20 C 13 170.07 ? ? 1 ? ? ? ? ? AGAcC=O ? bmse010450 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 9 bmse010450 3 1 10 bmse010450 3 1 11 bmse010450 3 2 31 bmse010450 3 2 32 bmse010450 3 stop_ save_