data_bmse010463 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010463 _Entry.Title lignin_cw_compound_2017 _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2013-01-09 _Entry.Last_release_date 2013-04-05 _Entry.Original_release_date 2013-01-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1.0.46 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name lignin_cw_compound_2017 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 ? ? bmse010463 2 Sally Ralph ? ? bmse010463 3 Stephane Quideau ? ? bmse010463 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 bmse010463 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 bmse010463 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 41 bmse010463 '1H chemical shifts' 8 bmse010463 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2013-01-17 2009-05-26 original BMRB 'Original spectra from MMC' bmse010463 2 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010463 3 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010463 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010463 _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. ? bmse010463 1 2 John Ralph ? ? ? bmse010463 1 3 Larry Landucci ? L. ? bmse010463 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010463 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_2017 _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_2017 1 $lignin_cw_compound_2017 yes native no no ? ? ? bmse010463 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lignin_cw_compound_2017 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_2017 _Entity.Entry_ID bmse010463 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name lignin_cw_compound_2017 _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 bmse010463 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse010463 _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_2017 . n/a 'multiple natural sources' yes 'not applicable' n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010463 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse010463 _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_2017 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010463 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse010463 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name lignin_cw_compound_2017 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse010463 _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C41H46O12/c1-46-31-14-11-28(22-35(31)48-3)40(38(24-45)51-32-13-10-25(8-6-16-42)19-34(32)47-2)52-33-15-12-27(21-36(33)49-4)39-30(23-44)29-18-26(9-7-17-43)20-37(50-5)41(29)53-39/h6-15,18-22,30,38-40,42-45H,16-17,23-24H2,1-5H3/b8-6+,9-7+/t30-,38-,39+,40+/m0/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 'C40 H44 O12' _Chem_comp.Formula_weight 716.77016 _Chem_comp.Formula_mono_iso_wt_nat 716.2832768776 _Chem_comp.Formula_mono_iso_wt_13C 756.4174703896 _Chem_comp.Formula_mono_iso_wt_15N 716.2832768776 _Chem_comp.Formula_mono_iso_wt_13C_15N 756.4174703896 _Chem_comp.Image_file_name bmse010463.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmse010463.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details Tetramers _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 Veratryglycerol-alpha-dehydrodiconifyl-beta-con.ether synonym bmse010463 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID Veratryglycerol-alpha-dehydrodiconifyl-beta-con.ether Beilstein bmse010463 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)[C@H]([C@H](CO)OC2=C(C=C(C=CCO)C=C2)OC)OC3=C(C=C(C=C3)[C@@H]5[C@@H](CO)C4=C(C(=CC(=C4)C=CCO)OC)O5)OC)OC ; bmse010463 1 Isomeric ; COC1=C(C=C(C=C1)[C@H]([C@H](CO)OC2=C(C=C(C=CCO)C=C2)OC)OC3=C(C=C(C=C3)[C@@H]5[C@@H](CO)C4=C(C(=CC(=C4)C=CCO)OC)O5)OC)OC ; bmse010463 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 ? C ? ? ? ? 512.7600 148.4320 ? ? ? 1 bmse010463 1 C2 ? C ? ? ? ? 416.7600 259.2832 ? ? ? 2 bmse010463 1 C3 ? C ? ? ? ? 496.7600 65.2928 ? ? ? 3 bmse010463 1 C4 ? C ? ? ? ? 304.7600 9.8656 ? ? ? 4 bmse010463 1 C5 ? C ? ? ? ? 120.3792 13.0048 ? ? ? 5 bmse010463 1 C6 ? C ? ? ? ? 320.7600 314.7072 ? ? ? 6 bmse010463 1 C7 ? C ? ? ? ? 304.7600 286.9952 ? ? ? 7 bmse010463 1 C8 ? C ? ? ? ? 304.7600 231.5680 ? ? ? 8 bmse010463 1 C9 ? C ? ? ? ? 416.7600 148.4320 ? ? ? 9 bmse010463 1 C10 ? C ? ? ? ? 272.7600 120.7168 ? ? ? 10 bmse010463 1 C11 ? C ? ? ? ? 320.7600 203.8560 ? ? ? 11 bmse010463 1 C12 ? C ? ? ? ? 448.7600 148.4320 ? ? ? 12 bmse010463 1 C13 ? C ? ? ? ? 304.7600 120.7168 ? ? ? 13 bmse010463 1 C14 ? C ? ? ? ? 92.6672 125.0048 ? ? ? 14 bmse010463 1 C15 ? C ? ? ? ? 304.7600 342.4192 ? ? ? 15 bmse010463 1 C16 ? C ? ? ? ? 64.9520 109.0048 ? ? ? 16 bmse010463 1 C17 ? C ? ? ? ? 148.0912 125.0048 ? ? ? 17 bmse010463 1 C18 ? C ? ? ? ? 352.7600 259.2832 ? ? ? 18 bmse010463 1 C19 ? C ? ? ? ? 120.3792 77.0048 ? ? ? 19 bmse010463 1 C20 ? C ? ? ? ? 272.7600 65.2928 ? ? ? 20 bmse010463 1 C21 ? C ? ? ? ? 416.7600 93.0048 ? ? ? 21 bmse010463 1 C22 ? C ? ? ? ? 216.0240 149.1744 ? ? ? 22 bmse010463 1 C23 ? C ? ? ? ? 320.7600 148.4320 ? ? ? 23 bmse010463 1 C24 ? C ? ? ? ? 320.7600 259.2832 ? ? ? 24 bmse010463 1 C25 ? C ? ? ? ? 120.3792 109.0048 ? ? ? 25 bmse010463 1 C26 ? C ? ? ? ? 256.7600 93.0048 ? ? ? 26 bmse010463 1 C27 ? C ? ? ? ? 400.7600 120.7168 ? ? ? 27 bmse010463 1 C28 ? C ? ? ? ? 175.8032 109.0048 ? ? ? 28 bmse010463 1 C29 ? C ? ? ? ? 206.0816 118.7552 ? ? ? 29 bmse010463 1 C30 ? C ? ? ? ? 464.7600 120.7168 ? ? ? 30 bmse010463 1 C31 ? C ? ? ? ? 352.7600 203.8560 ? ? ? 31 bmse010463 1 C32 ? C ? ? ? ? 320.7600 93.0048 ? ? ? 32 bmse010463 1 C33 ? C ? ? ? ? 368.7600 231.5680 ? ? ? 33 bmse010463 1 C34 ? C ? ? ? ? 448.7600 93.0048 ? ? ? 34 bmse010463 1 C35 ? C ? ? ? ? 304.7600 65.2928 ? ? ? 35 bmse010463 1 C36 ? C ? ? ? ? 148.0912 61.0048 ? ? ? 36 bmse010463 1 C37 ? C ? ? ? ? 352.7600 148.4320 ? ? ? 37 bmse010463 1 C38 ? C ? ? ? ? 224.7600 93.0048 ? ? ? 38 bmse010463 1 C39 ? C ? ? ? ? 368.7600 120.7168 ? ? ? 39 bmse010463 1 C40 ? C ? ? ? ? 175.8032 77.0048 ? ? ? 40 bmse010463 1 O41 ? O ? ? ? ? 320.7600 370.1344 ? ? ? 41 bmse010463 1 O42 ? O ? ? ? ? 37.2400 125.0048 ? ? ? 42 bmse010463 1 O43 ? O ? ? ? ? 194.6544 172.9920 ? ? ? 43 bmse010463 1 O44 ? O ? ? ? ? 304.7600 176.1440 ? ? ? 44 bmse010463 1 O45 ? O ? ? ? ? 496.7600 120.7168 ? ? ? 45 bmse010463 1 O46 ? O ? ? ? ? 400.7600 231.5680 ? ? ? 46 bmse010463 1 O47 ? O ? ? ? ? 464.7600 65.2928 ? ? ? 47 bmse010463 1 O48 ? O ? ? ? ? 320.7600 37.5808 ? ? ? 48 bmse010463 1 O49 ? O ? ? ? ? 148.0912 29.0048 ? ? ? 49 bmse010463 1 O50 ? O ? ? ? ? 368.7600 176.1440 ? ? ? 50 bmse010463 1 O51 ? O ? ? ? ? 352.7600 93.0048 ? ? ? 51 bmse010463 1 O52 ? O ? ? ? ? 206.0816 67.2544 ? ? ? 52 bmse010463 1 H53 ? H ? ? ? ? 529.9423 138.5126 ? ? ? 53 bmse010463 1 H54 ? H ? ? ? ? 522.6794 165.6143 ? ? ? 54 bmse010463 1 H55 ? H ? ? ? ? 495.5777 158.3514 ? ? ? 55 bmse010463 1 H56 ? H ? ? ? ? 433.9423 249.3638 ? ? ? 56 bmse010463 1 H57 ? H ? ? ? ? 426.6794 276.4655 ? ? ? 57 bmse010463 1 H58 ? H ? ? ? ? 399.5777 269.2025 ? ? ? 58 bmse010463 1 H59 ? H ? ? ? ? 496.7600 45.4528 ? ? ? 59 bmse010463 1 H60 ? H ? ? ? ? 516.6000 65.2928 ? ? ? 60 bmse010463 1 H61 ? H ? ? ? ? 496.7600 85.1328 ? ? ? 61 bmse010463 1 H62 ? H ? ? ? ? 287.5777 19.7850 ? ? ? 62 bmse010463 1 H63 ? H ? ? ? ? 294.8406 -7.3167 ? ? ? 63 bmse010463 1 H64 ? H ? ? ? ? 321.9423 -0.0538 ? ? ? 64 bmse010463 1 H65 ? H ? ? ? ? 110.4590 30.1866 ? ? ? 65 bmse010463 1 H66 ? H ? ? ? ? 103.1974 3.0846 ? ? ? 66 bmse010463 1 H67 ? H ? ? ? ? 130.2994 -4.1770 ? ? ? 67 bmse010463 1 H68 ? H ? ? ? ? 340.6000 314.7072 ? ? ? 68 bmse010463 1 H69 ? H ? ? ? ? 284.9200 286.9952 ? ? ? 69 bmse010463 1 H70 ? H ? ? ? ? 284.9200 231.5675 ? ? ? 70 bmse010463 1 H71 ? H ? ? ? ? 406.8397 165.6138 ? ? ? 71 bmse010463 1 H72 ? H ? ? ? ? 262.8401 137.8988 ? ? ? 72 bmse010463 1 H73 ? H ? ? ? ? 310.8401 186.6740 ? ? ? 73 bmse010463 1 H74 ? H ? ? ? ? 458.6803 165.6138 ? ? ? 74 bmse010463 1 H75 ? H ? ? ? ? 314.6799 137.8988 ? ? ? 75 bmse010463 1 H76 ? H ? ? ? ? 92.6677 144.8448 ? ? ? 76 bmse010463 1 H77 ? H ? ? ? ? 289.5613 355.1717 ? ? ? 77 bmse010463 1 H78 ? H ? ? ? ? 289.5620 329.6660 ? ? ? 78 bmse010463 1 H79 ? H ? ? ? ? 64.9515 89.1648 ? ? ? 79 bmse010463 1 H80 ? H ? ? ? ? 148.0912 144.8448 ? ? ? 80 bmse010463 1 H81 ? H ? ? ? ? 362.6803 276.4650 ? ? ? 81 bmse010463 1 H82 ? H ? ? ? ? 103.1972 67.0849 ? ? ? 82 bmse010463 1 H83 ? H ? ? ? ? 262.8401 48.1108 ? ? ? 83 bmse010463 1 H84 ? H ? ? ? ? 406.8401 75.8228 ? ? ? 84 bmse010463 1 H85 ? H ? ? ? ? 233.5254 139.8295 ? ? ? 85 bmse010463 1 H86 ? H ? ? ? ? 228.2661 164.7871 ? ? ? 86 bmse010463 1 H87 ? H ? ? ? ? 302.1166 141.6462 ? ? ? 87 bmse010463 1 H88 ? H ? ? ? ? 324.2053 128.8934 ? ? ? 88 bmse010463 1 H89 ? H ? ? ? ? 192.0832 132.8148 ? ? ? 89 bmse010463 1 H90 ? H ? ? ? ? 372.6000 148.4315 ? ? ? 90 bmse010463 1 H91 ? H ? ? ? ? 233.7740 75.3307 ? ? ? 91 bmse010463 1 H92 ? H ? ? ? ? 348.9200 120.7173 ? ? ? 92 bmse010463 1 H93 ? H ? ? ? ? 340.6000 370.1351 ? ? ? 93 bmse010463 1 H94 ? H ? ? ? ? 37.2403 144.8448 ? ? ? 94 bmse010463 1 H95 ? H ? ? ? ? 200.8185 191.8501 ? ? ? 95 bmse010463 1 H96 ? H ? ? ? ? 314.6798 193.3261 ? ? ? 96 bmse010463 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 ? bmse010463 1 C2 C2 ? bmse010463 1 C3 C3 ? bmse010463 1 C4 C4 ? bmse010463 1 C5 C5 ? bmse010463 1 C6 C6 ? bmse010463 1 C7 C7 ? bmse010463 1 C8 C8 ? bmse010463 1 C9 C9 ? bmse010463 1 C10 C10 ? bmse010463 1 C11 C11 ? bmse010463 1 C12 C12 ? bmse010463 1 C13 C13 ? bmse010463 1 C14 C14 ? bmse010463 1 C15 C15 ? bmse010463 1 C16 C16 ? bmse010463 1 C17 C17 ? bmse010463 1 C18 C18 ? bmse010463 1 C19 C19 ? bmse010463 1 C20 C20 ? bmse010463 1 C21 C21 ? bmse010463 1 C22 C22 ? bmse010463 1 C23 C23 ? bmse010463 1 C24 C24 ? bmse010463 1 C25 C25 ? bmse010463 1 C26 C26 ? bmse010463 1 C27 C27 ? bmse010463 1 C28 C28 ? bmse010463 1 C29 C29 ? bmse010463 1 C30 C30 ? bmse010463 1 C31 C31 ? bmse010463 1 C32 C32 ? bmse010463 1 C33 C33 ? bmse010463 1 C34 C34 ? bmse010463 1 C35 C35 ? bmse010463 1 C36 C36 ? bmse010463 1 C37 C37 ? bmse010463 1 C38 C38 ? bmse010463 1 C39 C39 ? bmse010463 1 C40 C40 ? bmse010463 1 O41 O41 ? bmse010463 1 O42 O42 ? bmse010463 1 O43 O43 ? bmse010463 1 O44 O44 ? bmse010463 1 O45 O45 ? bmse010463 1 O46 O46 ? bmse010463 1 O47 O47 ? bmse010463 1 O48 O48 ? bmse010463 1 O49 O49 ? bmse010463 1 O50 O50 ? bmse010463 1 O51 O51 ? bmse010463 1 O52 O52 ? bmse010463 1 H53 H53 ? bmse010463 1 H54 H54 ? bmse010463 1 H55 H55 ? bmse010463 1 H56 H56 ? bmse010463 1 H57 H57 ? bmse010463 1 H58 H58 ? bmse010463 1 H59 H59 ? bmse010463 1 H60 H60 ? bmse010463 1 H61 H61 ? bmse010463 1 H62 H62 ? bmse010463 1 H63 H63 ? bmse010463 1 H64 H64 ? bmse010463 1 H65 H65 ? bmse010463 1 H66 H66 ? bmse010463 1 H67 H67 ? bmse010463 1 H68 H68 ? bmse010463 1 H69 H69 ? bmse010463 1 H70 H70 ? bmse010463 1 H71 H71 ? bmse010463 1 H72 H72 ? bmse010463 1 H73 H73 ? bmse010463 1 H74 H74 ? bmse010463 1 H75 H75 ? bmse010463 1 H76 H76 ? bmse010463 1 H77 H77 ? bmse010463 1 H78 H78 ? bmse010463 1 H79 H79 ? bmse010463 1 H80 H80 ? bmse010463 1 H81 H81 ? bmse010463 1 H82 H82 ? bmse010463 1 H83 H83 ? bmse010463 1 H84 H84 ? bmse010463 1 H85 H85 ? bmse010463 1 H86 H86 ? bmse010463 1 H87 H87 ? bmse010463 1 H88 H88 ? bmse010463 1 H89 H89 ? bmse010463 1 H90 H90 ? bmse010463 1 H91 H91 ? bmse010463 1 H92 H92 ? bmse010463 1 H93 H93 ? bmse010463 1 H94 H94 ? bmse010463 1 H95 H95 ? bmse010463 1 H96 H96 ? bmse010463 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 O45 ? bmse010463 1 2 covalent SING C2 O46 ? bmse010463 1 3 covalent SING C3 O47 ? bmse010463 1 4 covalent SING C4 O48 ? bmse010463 1 5 covalent SING C5 O49 ? bmse010463 1 6 covalent DOUB C6 C7 ? bmse010463 1 7 covalent SING C6 C15 ? bmse010463 1 8 covalent SING C7 C24 ? bmse010463 1 9 covalent DOUB C8 C11 ? bmse010463 1 10 covalent SING C8 C24 ? bmse010463 1 11 covalent DOUB C9 C12 ? bmse010463 1 12 covalent SING C9 C27 ? bmse010463 1 13 covalent DOUB C10 C13 ? bmse010463 1 14 covalent SING C10 C26 ? bmse010463 1 15 covalent SING C11 C31 ? bmse010463 1 16 covalent SING C12 C30 ? bmse010463 1 17 covalent SING C13 C32 ? bmse010463 1 18 covalent DOUB C14 C16 ? bmse010463 1 19 covalent SING C14 C25 ? bmse010463 1 20 covalent SING C15 O41 ? bmse010463 1 21 covalent SING C16 O42 ? bmse010463 1 22 covalent DOUB C17 C25 ? bmse010463 1 23 covalent SING C17 C28 ? bmse010463 1 24 covalent DOUB C18 C24 ? bmse010463 1 25 covalent SING C18 C33 ? bmse010463 1 26 covalent SING C19 C25 ? bmse010463 1 27 covalent DOUB C19 C36 ? bmse010463 1 28 covalent DOUB C20 C26 ? bmse010463 1 29 covalent SING C20 C35 ? bmse010463 1 30 covalent DOUB C21 C27 ? bmse010463 1 31 covalent SING C21 C34 ? bmse010463 1 32 covalent SING C29 C22 ? bmse010463 1 33 covalent SING C22 O43 ? bmse010463 1 34 covalent SING C23 C37 ? bmse010463 1 35 covalent SING C23 O44 ? bmse010463 1 36 covalent SING C38 C26 ? bmse010463 1 37 covalent SING C27 C39 ? bmse010463 1 38 covalent SING C28 C29 ? bmse010463 1 39 covalent DOUB C28 C40 ? bmse010463 1 40 covalent SING C29 C38 ? bmse010463 1 41 covalent DOUB C30 C34 ? bmse010463 1 42 covalent SING C30 O45 ? bmse010463 1 43 covalent DOUB C31 C33 ? bmse010463 1 44 covalent SING C31 O50 ? bmse010463 1 45 covalent DOUB C32 C35 ? bmse010463 1 46 covalent SING C32 O51 ? bmse010463 1 47 covalent SING C33 O46 ? bmse010463 1 48 covalent SING C34 O47 ? bmse010463 1 49 covalent SING C35 O48 ? bmse010463 1 50 covalent SING C36 C40 ? bmse010463 1 51 covalent SING C36 O49 ? bmse010463 1 52 covalent SING C37 C39 ? bmse010463 1 53 covalent SING C37 O50 ? bmse010463 1 54 covalent SING C38 O52 ? bmse010463 1 55 covalent SING C39 O51 ? bmse010463 1 56 covalent SING C40 O52 ? bmse010463 1 57 covalent SING C1 H53 ? bmse010463 1 58 covalent SING C1 H54 ? bmse010463 1 59 covalent SING C1 H55 ? bmse010463 1 60 covalent SING C2 H56 ? bmse010463 1 61 covalent SING C2 H57 ? bmse010463 1 62 covalent SING C2 H58 ? bmse010463 1 63 covalent SING C3 H59 ? bmse010463 1 64 covalent SING C3 H60 ? bmse010463 1 65 covalent SING C3 H61 ? bmse010463 1 66 covalent SING C4 H62 ? bmse010463 1 67 covalent SING C4 H63 ? bmse010463 1 68 covalent SING C4 H64 ? bmse010463 1 69 covalent SING C5 H65 ? bmse010463 1 70 covalent SING C5 H66 ? bmse010463 1 71 covalent SING C5 H67 ? bmse010463 1 72 covalent SING C6 H68 ? bmse010463 1 73 covalent SING C7 H69 ? bmse010463 1 74 covalent SING C8 H70 ? bmse010463 1 75 covalent SING C9 H71 ? bmse010463 1 76 covalent SING C10 H72 ? bmse010463 1 77 covalent SING C11 H73 ? bmse010463 1 78 covalent SING C12 H74 ? bmse010463 1 79 covalent SING C13 H75 ? bmse010463 1 80 covalent SING C14 H76 ? bmse010463 1 81 covalent SING C15 H77 ? bmse010463 1 82 covalent SING C15 H78 ? bmse010463 1 83 covalent SING C16 H79 ? bmse010463 1 84 covalent SING C17 H80 ? bmse010463 1 85 covalent SING C18 H81 ? bmse010463 1 86 covalent SING C19 H82 ? bmse010463 1 87 covalent SING C20 H83 ? bmse010463 1 88 covalent SING C21 H84 ? bmse010463 1 89 covalent SING C22 H85 ? bmse010463 1 90 covalent SING C22 H86 ? bmse010463 1 91 covalent SING C23 H87 ? bmse010463 1 92 covalent SING C23 H88 ? bmse010463 1 93 covalent SING C29 H89 ? bmse010463 1 94 covalent SING C37 H90 ? bmse010463 1 95 covalent SING C38 H91 ? bmse010463 1 96 covalent SING C39 H92 ? bmse010463 1 97 covalent SING O41 H93 ? bmse010463 1 98 covalent SING O42 H94 ? bmse010463 1 99 covalent SING O43 H95 ? bmse010463 1 100 covalent SING O44 H96 ? bmse010463 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 2017 'Compound Number' ? Veratryglycerol-alpha-dehydrodiconifyl-beta-con.ether ? 'matching entry' ? bmse010463 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 bmse010463 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010463 _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 Veratryglycerol-alpha-dehydrodiconifyl-beta-con.ether 'natural abundance' 1 $lignin_cw_compound_2017 ? Solute Saturated ? ? 1 ? 'John Ralph Lab' Veratryglycerol-alpha-dehydrodiconifyl-beta-con.ether n/a bmse010463 1 2 Acetone ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010463 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010463 _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 Veratryglycerol-alpha-dehydrodiconifyl-beta-con.ether 'natural abundance' 1 $lignin_cw_compound_2017 ? Solute Saturated ? ? 1 ? 'John Ralph Lab' Veratryglycerol-alpha-dehydrodiconifyl-beta-con.ether n/a bmse010463 2 2 Acetone/D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010463 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse010463 _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 bmse010463 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010463 _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 ? ? bmse010463 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010463 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_360 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_360 _NMR_spectrometer.Entry_ID bmse010463 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Field_strength 360 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010463 _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 ? ? bmse010463 1 2 '1D 1H' yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010463 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID bmse010463 _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 Acetone-d6 'residual solvent methyl proton' ppm 2.04 internal direct 1.000000000 ? ? ? bmse010463 1 C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010463 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse010463 _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/D2O 'residual solvent methyl proton' ppm 2.04 internal direct 1.000000000 ? ? ? bmse010463 2 C 13 Acetone-d6/D2O 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010463 2 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID bmse010463 _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 bmse010463 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 ? ? bmse010463 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 C30 C 13 54.28 ? ? 1 ? ? ? CB ? bmse010463 1 2 1 1 1 C3 C 13 55.83 ? ? 1 ? ? ? A3OMe ? bmse010463 1 3 1 1 1 C1 C 13 55.80 ? ? 1 ? ? ? A4OMe ? bmse010463 1 4 1 1 1 C2 C 13 56.09 ? ? 1 ? ? ? BOMe ? bmse010463 1 5 1 1 1 C5 C 13 56.20 ? ? 1 ? ? ? DOMe ? bmse010463 1 6 1 1 1 C4 C 13 56.33 ? ? 1 ? ? ? COMe ? bmse010463 1 7 1 1 1 C24 C 13 61.20 ? ? 1 ? ? ? G ? bmse010463 1 8 1 1 1 C16 C 13 62.77 ? ? 1 ? ? ? BG ? bmse010463 1 9 1 1 1 C17 C 13 62.85 ? ? 1 ? ? ? DG ? bmse010463 1 10 1 1 1 C23 C 13 64.18 ? ? 1 ? ? ? CG ? bmse010463 1 11 1 1 1 C40 C 13 80.10 ? ? 1 ? ? ? A ? bmse010463 1 12 1 1 1 C38 C 13 83.86 ? ? 1 ? ? ? B ? bmse010463 1 13 1 1 1 C39 C 13 87.80 ? ? 1 ? ? ? CA ? bmse010463 1 14 1 1 1 C19 C 13 110.71 ? ? 1 ? ? ? B2 ? bmse010463 1 15 1 1 1 C21 C 13 110.98 ? ? 1 ? ? ? C2 ? bmse010463 1 16 1 1 1 C20 C 13 111.35 ? ? 1 ? ? ? D2 ? bmse010463 1 17 1 1 1 C14 C 13 111.67 ? ? 1 ? ? ? A5 ? bmse010463 1 18 1 1 1 C22 C 13 112.04 ? ? 1 ? ? ? A2 ? bmse010463 1 19 1 1 1 C18 C 13 115.96 ? ? 1 ? ? ? D6 ? bmse010463 1 20 1 1 1 C15 C 13 116.41 ? ? 1 ? ? ? C5 ? bmse010463 1 21 1 1 1 C13 C 13 117.55 ? ? 1 ? ? ? B5 ? bmse010463 1 22 1 1 1 C12 C 13 118.42 ? ? 1 ? ? ? C6 ? bmse010463 1 23 1 1 1 C10 C 13 119.99 ? ? 1 ? ? ? B6 ? bmse010463 1 24 1 1 1 C11 C 13 120.96 ? ? 1 ? ? ? A6 ? bmse010463 1 25 1 1 1 C7 C 13 127.73 ? ? 1 ? ? ? DB ? bmse010463 1 26 1 1 1 C6 C 13 128.64 ? ? 1 ? ? ? BB ? bmse010463 1 27 1 1 1 C8 C 13 130.02 ? ? 1 ? ? ? BA ? bmse010463 1 28 1 1 1 C29 C 13 129.64 ? ? 1 ? ? ? D5 ? bmse010463 1 29 1 1 1 C9 C 13 130.57 ? ? 1 ? ? ? DA ? bmse010463 1 30 1 1 1 C28 C 13 130.94 ? ? 1 ? ? ? A1 ? bmse010463 1 31 1 1 1 C26 C 13 131.83 ? ? 1 ? ? ? D1 ? bmse010463 1 32 1 1 1 C28 C 13 132.11 ? ? 1 ? ? ? B1 ? bmse010463 1 33 1 1 1 C27 C 13 136.08 ? ? 1 ? ? ? C1 ? bmse010463 1 34 1 1 1 C37 C 13 144.75 ? ? 1 ? ? ? D3 ? bmse010463 1 35 1 1 1 C33 C 13 147.31 ? ? 1 ? ? ? C4 ? bmse010463 1 36 1 1 1 C32 C 13 147.98 ? ? 1 ? ? ? B4 ? bmse010463 1 37 1 1 1 C41 C 13 148.27 ? ? 1 ? ? ? D4 ? bmse010463 1 38 1 1 1 C34 C 13 149.45 ? ? 1 ? ? ? A3 ? bmse010463 1 39 1 1 1 C31 C 13 149.48 ? ? 1 ? ? ? A4 ? bmse010463 1 40 1 1 1 C36 C 13 150.58 ? ? 1 ? ? ? C3 ? bmse010463 1 41 1 1 1 C34 C 13 150.83 ? ? 1 ? ? ? B3 ? bmse010463 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_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 bmse010463 _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 bmse010463 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 ? ? bmse010463 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 H95 H 1 5.48 ? ? 1 ? ? ? AA ? bmse010463 2 2 1 1 1 H93 H 1 4.62 ? ? 1 ? ? ? AB ? bmse010463 2 3 1 1 1 H90 H 1 3.80 ? ? 1 ? ? ? AG1 ? bmse010463 2 4 1 1 1 H91 H 1 3.91 ? ? 1 ? ? ? AG2 ? bmse010463 2 5 1 1 1 H94 H 1 5.51 ? ? 1 ? ? ? CA ? bmse010463 2 6 1 1 1 H30 H 1 3.43 ? ? 1 ? ? ? CB ? bmse010463 2 7 1 1 1 H88 H 1 3.69 ? ? 1 ? ? ? CG1 ? bmse010463 2 8 1 1 1 H89 H 1 3.80 ? ? 1 ? ? ? CG2 ? bmse010463 2 stop_ save_