data_bmse010487 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010487 _Entry.Title lignin_cw_compound_2059 _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.DOI 10.13018/BMSE010487 _Entry.Details ? _Entry.BMRB_internal_directory_name lignin_cw_compound_2059 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 ? ? bmse010487 2 Sally Ralph ? ? bmse010487 3 Stephane Quideau ? ? bmse010487 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 bmse010487 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010487 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 144 bmse010487 '1H chemical shifts' 11 bmse010487 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' bmse010487 2 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010487 3 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010487 4 . . 2018-07-10 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse010487 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010487 _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. ? bmse010487 1 2 John Ralph ? ? ? bmse010487 1 3 Larry Landucci ? L. ? bmse010487 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010487 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_2059 _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_2059 1 $lignin_cw_compound_2059 yes native no no ? ? ? bmse010487 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lignin_cw_compound_2059 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_2059 _Entity.Entry_ID bmse010487 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name lignin_cw_compound_2059 _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 bmse010487 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 bmse010487 _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_2059 . n/a 'multiple natural sources' yes 'not applicable' n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010487 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 bmse010487 _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_2059 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010487 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 bmse010487 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name lignin_cw_compound_2059 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse010487 _Chem_comp.PDB_code ? _Chem_comp.InChI_code InChI=1S/C50H56O16/c1-29(51)59-21-11-12-33-13-17-39(41(22-33)55-7)65-45(26-60-30(2)52)46(34-14-18-37(63-31(3)53)42(23-34)56-8)66-40-20-16-36(25-44(40)58-10)48-50(6)28-61-47(49(50,5)27-62-48)35-15-19-38(64-32(4)54)43(24-35)57-9/h11-20,22-25,45-48H,21,26-28H2,1-10H3/b12-11+/t45-,46+,47-,48-,49-,50-/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 'C50 H56 O16' _Chem_comp.Formula_weight 912.97004 _Chem_comp.Formula_mono_iso_wt_nat 912.3568357512 _Chem_comp.Formula_mono_iso_wt_13C 962.5245776412 _Chem_comp.Formula_mono_iso_wt_15N 912.3568357512 _Chem_comp.Formula_mono_iso_wt_13C_15N 962.5245776412 _Chem_comp.Image_file_name bmse010487.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmse010487.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 'Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether (Ac?d)' synonym bmse010487 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1/C48H52O16/c1-27(49)57-19-9-10-31-11-15-39(41(20-31)53-5)63-45(26-58-28(2)50)48(34-14-17-38(62-30(4)52)43(23-34)55-7)64-40-18-13-33(22-44(40)56-8)47-36-25-59-46(35(36)24-60-47)32-12-16-37(61-29(3)51)42(21-32)54-6/h9-18,20-23,35-36,45-48H,19,24-26H2,1-8H3/b10-9+/t35-,36-,45+,46+,47+,48-/m1/s1 ; INCHI na na bmse010487 1 InChI=1S/C50H56O16/c1-29(51)59-21-11-12-33-13-17-39(41(22-33)55-7)65-45(26-60-30(2)52)46(34-14-18-37(63-31(3)53)42(23-34)56-8)66-40-20-16-36(25-44(40)58-10)48-50(6)28-61-47(49(50,5)27-62-48)35-15-19-38(64-32(4)54)43(24-35)57-9/h11-20,22-25,45-48H,21,26-28H2,1-10H3/b12-11+/t45-,46+,47-,48-,49-,50-/m0/s1 INCHI ALATIS 3.003 bmse010487 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 'Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether (Ac?d)' Beilstein bmse010487 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical ; CC(=O)OCC=CC1=CC(=C(C=C1)O[C@@H](COC(C)=O)[C@@H](C2=CC(=C(C=C2)OC(C)=O)OC)OC3=C(C=C(C=C3)[C@H]6[C@@H]5CO[C@@H](C4=CC(=C(C=C4)OC(C)=O)OC)[C@@H]5CO6)OC)OC ; bmse010487 1 Isomeric ; CC(=O)OCC=CC1=CC(=C(C=C1)O[C@@H](COC(C)=O)[C@@H](C2=CC(=C(C=C2)OC(C)=O)OC)OC3=C(C=C(C=C3)[C@H]6[C@@H]5CO[C@@H](C4=CC(=C(C=C4)OC(C)=O)OC)[C@@H]5CO6)OC)OC ; bmse010487 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 ? ? ? ? 95.6345 154.1292 ? ? ? 1 bmse010487 1 C2 ? C ? ? ? ? 261.3978 159.6216 ? ? ? 2 bmse010487 1 C3 ? C ? ? ? ? 235.3204 368.8020 ? ? ? 3 bmse010487 1 C4 ? C ? ? ? ? 446.1499 11.1980 ? ? ? 4 bmse010487 1 C5 ? C ? ? ? ? 366.1559 109.2608 ? ? ? 5 bmse010487 1 C6 ? C ? ? ? ? 366.1559 178.2608 ? ? ? 6 bmse010487 1 C7 ? C ? ? ? ? 187.9749 256.6839 ? ? ? 7 bmse010487 1 C8 ? C ? ? ? ? 302.8116 354.4546 ? ? ? 8 bmse010487 1 C9 ? C ? ? ? ? 378.6334 25.4281 ? ? ? 9 bmse010487 1 C10 ? C ? ? ? ? 353.7382 262.1763 ? ? ? 10 bmse010487 1 C11 ? C ? ? ? ? 171.4103 178.7507 ? ? ? 11 bmse010487 1 C12 ? C ? ? ? ? 193.9066 173.9667 ? ? ? 12 bmse010487 1 C13 ? C ? ? ? ? 231.7945 186.2786 ? ? ? 13 bmse010487 1 C14 ? C ? ? ? ? 263.7484 281.3031 ? ? ? 14 bmse010487 1 C15 ? C ? ? ? ? 417.5701 98.6463 ? ? ? 15 bmse010487 1 C16 ? C ? ? ? ? 314.6773 189.0248 ? ? ? 16 bmse010487 1 C17 ? C ? ? ? ? 247.1838 203.3699 ? ? ? 17 bmse010487 1 C18 ? C ? ? ? ? 256.6414 303.1784 ? ? ? 18 bmse010487 1 C19 ? C ? ? ? ? 424.7139 76.7848 ? ? ? 19 bmse010487 1 C20 ? C ? ? ? ? 307.5680 210.8978 ? ? ? 20 bmse010487 1 C21 ? C ? ? ? ? 156.0187 161.6571 ? ? ? 21 bmse010487 1 C22 ? C ? ? ? ? 202.1889 212.9333 ? ? ? 22 bmse010487 1 C23 ? C ? ? ? ? 301.6363 293.6150 ? ? ? 23 bmse010487 1 C24 ? C ? ? ? ? 379.7029 86.2700 ? ? ? 24 bmse010487 1 C25 ? C ? ? ? ? 352.5629 201.3344 ? ? ? 25 bmse010487 1 C26 ? C ? ? ? ? 285.0717 215.6818 ? ? ? 26 bmse010487 1 C27 ? C ? ? ? ? 344.2806 125.1538 ? ? ? 27 bmse010487 1 C28 ? C ? ? ? ? 387.9185 162.2689 ? ? ? 28 bmse010487 1 C29 ? C ? ? ? ? 118.1308 149.3475 ? ? ? 29 bmse010487 1 C30 ? C ? ? ? ? 276.7894 176.7152 ? ? ? 30 bmse010487 1 C31 ? C ? ? ? ? 242.4274 346.9267 ? ? ? 31 bmse010487 1 C32 ? C ? ? ? ? 439.0061 33.0618 ? ? ? 32 bmse010487 1 C33 ? C ? ? ? ? 209.2959 191.0603 ? ? ? 33 bmse010487 1 C34 ? C ? ? ? ? 286.2470 276.5214 ? ? ? 34 bmse010487 1 C35 ? C ? ? ? ? 395.0646 103.3889 ? ? ? 35 bmse010487 1 C36 ? C ? ? ? ? 337.1736 184.2431 ? ? ? 36 bmse010487 1 C37 ? C ? ? ? ? 272.0330 320.2697 ? ? ? 37 bmse010487 1 C38 ? C ? ? ? ? 409.3545 59.6659 ? ? ? 38 bmse010487 1 C39 ? C ? ? ? ? 240.0768 225.2452 ? ? ? 39 bmse010487 1 C40 ? C ? ? ? ? 322.9596 227.9914 ? ? ? 40 bmse010487 1 C41 ? C ? ? ? ? 217.5782 230.0269 ? ? ? 41 bmse010487 1 C42 ? C ? ? ? ? 294.5293 315.4880 ? ? ? 42 bmse010487 1 C43 ? C ? ? ? ? 386.8490 64.4085 ? ? ? 43 bmse010487 1 C44 ? C ? ? ? ? 345.4559 223.2097 ? ? ? 44 bmse010487 1 C45 ? C ? ? ? ? 277.9647 237.5548 ? ? ? 45 bmse010487 1 C46 ? C ? ? ? ? 293.3540 254.6484 ? ? ? 46 bmse010487 1 C47 ? C ? ? ? ? 387.9185 125.2527 ? ? ? 47 bmse010487 1 C48 ? C ? ? ? ? 344.2806 162.3678 ? ? ? 48 bmse010487 1 C49 ? C ? ? ? ? 366.1559 132.2608 ? ? ? 49 bmse010487 1 C50 ? C ? ? ? ? 366.1559 155.2608 ? ? ? 50 bmse010487 1 O51 ? O ? ? ? ? 125.2401 127.4722 ? ? ? 51 bmse010487 1 O52 ? O ? ? ? ? 299.2857 171.9312 ? ? ? 52 bmse010487 1 O53 ? O ? ? ? ? 227.0381 329.8331 ? ? ? 53 bmse010487 1 O54 ? O ? ? ? ? 454.3655 50.1807 ? ? ? 54 bmse010487 1 O55 ? O ? ? ? ? 210.4712 251.8999 ? ? ? 55 bmse010487 1 O56 ? O ? ? ? ? 309.9186 332.5816 ? ? ? 56 bmse010487 1 O57 ? O ? ? ? ? 371.4873 47.2896 ? ? ? 57 bmse010487 1 O58 ? O ? ? ? ? 360.8452 240.3010 ? ? ? 58 bmse010487 1 O59 ? O ? ? ? ? 133.5224 166.4388 ? ? ? 59 bmse010487 1 O60 ? O ? ? ? ? 269.6824 198.5882 ? ? ? 60 bmse010487 1 O61 ? O ? ? ? ? 401.3413 143.7608 ? ? ? 61 bmse010487 1 O62 ? O ? ? ? ? 330.7612 143.7608 ? ? ? 62 bmse010487 1 O63 ? O ? ? ? ? 264.9237 342.1450 ? ? ? 63 bmse010487 1 O64 ? O ? ? ? ? 416.4983 37.8044 ? ? ? 64 bmse010487 1 O65 ? O ? ? ? ? 255.4661 242.3365 ? ? ? 65 bmse010487 1 O66 ? O ? ? ? ? 315.8526 249.8644 ? ? ? 66 bmse010487 1 H67 ? H ? ? ? ? 98.5993 168.0776 ? ? ? 67 bmse010487 1 H68 ? H ? ? ? ? 81.6861 157.0940 ? ? ? 68 bmse010487 1 H69 ? H ? ? ? ? 92.6697 140.1808 ? ? ? 69 bmse010487 1 H72 ? H ? ? ? ? 250.8007 169.1636 ? ? ? 70 bmse010487 1 H70 ? H ? ? ? ? 251.8558 149.0245 ? ? ? 71 bmse010487 1 H71 ? H ? ? ? ? 271.9949 150.0796 ? ? ? 72 bmse010487 1 H75 ? H ? ? ? ? 248.8826 373.2082 ? ? ? 73 bmse010487 1 H74 ? H ? ? ? ? 230.9142 382.3642 ? ? ? 74 bmse010487 1 H73 ? H ? ? ? ? 221.7582 364.3958 ? ? ? 75 bmse010487 1 H76 ? H ? ? ? ? 432.5951 6.7691 ? ? ? 76 bmse010487 1 H77 ? H ? ? ? ? 450.5788 -2.3568 ? ? ? 77 bmse010487 1 H78 ? H ? ? ? ? 459.7047 15.6269 ? ? ? 78 bmse010487 1 H80 ? H ? ? ? ? 351.8959 109.2608 ? ? ? 79 bmse010487 1 H79 ? H ? ? ? ? 366.1559 95.0008 ? ? ? 80 bmse010487 1 H81 ? H ? ? ? ? 380.4159 109.2608 ? ? ? 81 bmse010487 1 H83 ? H ? ? ? ? 380.4159 178.2608 ? ? ? 82 bmse010487 1 H84 ? H ? ? ? ? 366.1559 192.5208 ? ? ? 83 bmse010487 1 H82 ? H ? ? ? ? 351.8959 178.2608 ? ? ? 84 bmse010487 1 H87 ? H ? ? ? ? 190.9411 270.6320 ? ? ? 85 bmse010487 1 H86 ? H ? ? ? ? 174.0268 259.6501 ? ? ? 86 bmse010487 1 H85 ? H ? ? ? ? 185.0087 242.7358 ? ? ? 87 bmse010487 1 H89 ? H ? ? ? ? 316.3737 358.8612 ? ? ? 88 bmse010487 1 H90 ? H ? ? ? ? 298.4050 368.0167 ? ? ? 89 bmse010487 1 H88 ? H ? ? ? ? 289.2495 350.0480 ? ? ? 90 bmse010487 1 H91 ? H ? ? ? ? 365.0792 20.9975 ? ? ? 91 bmse010487 1 H93 ? H ? ? ? ? 383.0640 11.8739 ? ? ? 92 bmse010487 1 H92 ? H ? ? ? ? 392.1876 29.8587 ? ? ? 93 bmse010487 1 H95 ? H ? ? ? ? 367.3004 266.5825 ? ? ? 94 bmse010487 1 H96 ? H ? ? ? ? 349.3320 275.7385 ? ? ? 95 bmse010487 1 H94 ? H ? ? ? ? 340.1760 257.7701 ? ? ? 96 bmse010487 1 H97 ? H ? ? ? ? 167.0045 192.3130 ? ? ? 97 bmse010487 1 H98 ? H ? ? ? ? 198.3129 160.4046 ? ? ? 98 bmse010487 1 H99 ? H ? ? ? ? 236.2012 172.7166 ? ? ? 99 bmse010487 1 H100 ? H ? ? ? ? 254.2066 270.7059 ? ? ? 100 bmse010487 1 H101 ? H ? ? ? ? 427.0938 109.2599 ? ? ? 101 bmse010487 1 H102 ? H ? ? ? ? 305.1360 178.4271 ? ? ? 102 bmse010487 1 H103 ? H ? ? ? ? 261.1321 200.4048 ? ? ? 103 bmse010487 1 H104 ? H ? ? ? ? 242.6932 306.1440 ? ? ? 104 bmse010487 1 H105 ? H ? ? ? ? 438.6674 73.8440 ? ? ? 105 bmse010487 1 H106 ? H ? ? ? ? 293.6195 213.8620 ? ? ? 106 bmse010487 1 H107 ? H ? ? ? ? 150.6768 148.4355 ? ? ? 107 bmse010487 1 H108 ? H ? ? ? ? 168.1118 154.1003 ? ? ? 108 bmse010487 1 H109 ? H ? ? ? ? 188.2404 215.8977 ? ? ? 109 bmse010487 1 H110 ? H ? ? ? ? 315.5848 290.6506 ? ? ? 110 bmse010487 1 H111 ? H ? ? ? ? 365.7494 89.2107 ? ? ? 111 bmse010487 1 H112 ? H ? ? ? ? 366.5112 198.3693 ? ? ? 112 bmse010487 1 H113 ? H ? ? ? ? 293.8515 204.4451 ? ? ? 113 bmse010487 1 H114 ? H ? ? ? ? 297.6624 222.3767 ? ? ? 114 bmse010487 1 H115 ? H ? ? ? ? 331.9311 118.0237 ? ? ? 115 bmse010487 1 H116 ? H ? ? ? ? 350.0805 112.1266 ? ? ? 116 bmse010487 1 H117 ? H ? ? ? ? 400.2783 169.3811 ? ? ? 117 bmse010487 1 H118 ? H ? ? ? ? 382.1449 175.3078 ? ? ? 118 bmse010487 1 H119 ? H ? ? ? ? 268.4230 226.9574 ? ? ? 119 bmse010487 1 H120 ? H ? ? ? ? 302.8962 265.2453 ? ? ? 120 bmse010487 1 H121 ? H ? ? ? ? 377.8572 115.1474 ? ? ? 121 bmse010487 1 H122 ? H ? ? ? ? 330.1962 164.5989 ? ? ? 122 bmse010487 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 BMRB bmse010487 1 C2 C2 BMRB bmse010487 1 C3 C3 BMRB bmse010487 1 C4 C4 BMRB bmse010487 1 C5 C5 BMRB bmse010487 1 C6 C6 BMRB bmse010487 1 C7 C7 BMRB bmse010487 1 C8 C8 BMRB bmse010487 1 C9 C9 BMRB bmse010487 1 C10 C10 BMRB bmse010487 1 C11 C11 BMRB bmse010487 1 C12 C12 BMRB bmse010487 1 C13 C13 BMRB bmse010487 1 C14 C14 BMRB bmse010487 1 C15 C15 BMRB bmse010487 1 C16 C16 BMRB bmse010487 1 C17 C17 BMRB bmse010487 1 C18 C18 BMRB bmse010487 1 C19 C19 BMRB bmse010487 1 C20 C20 BMRB bmse010487 1 C21 C21 BMRB bmse010487 1 C22 C22 BMRB bmse010487 1 C23 C23 BMRB bmse010487 1 C24 C24 BMRB bmse010487 1 C25 C25 BMRB bmse010487 1 C26 C26 BMRB bmse010487 1 C27 C27 BMRB bmse010487 1 C28 C28 BMRB bmse010487 1 C29 C29 BMRB bmse010487 1 C30 C30 BMRB bmse010487 1 C31 C31 BMRB bmse010487 1 C32 C32 BMRB bmse010487 1 C33 C33 BMRB bmse010487 1 C34 C34 BMRB bmse010487 1 C35 C35 BMRB bmse010487 1 C36 C36 BMRB bmse010487 1 C37 C37 BMRB bmse010487 1 C38 C38 BMRB bmse010487 1 C39 C39 BMRB bmse010487 1 C40 C40 BMRB bmse010487 1 C41 C41 BMRB bmse010487 1 C42 C42 BMRB bmse010487 1 C43 C43 BMRB bmse010487 1 C44 C44 BMRB bmse010487 1 C45 C45 BMRB bmse010487 1 C46 C46 BMRB bmse010487 1 C47 C47 BMRB bmse010487 1 C48 C48 BMRB bmse010487 1 C49 C49 BMRB bmse010487 1 C50 C50 BMRB bmse010487 1 O51 O51 BMRB bmse010487 1 O52 O52 BMRB bmse010487 1 O53 O53 BMRB bmse010487 1 O54 O54 BMRB bmse010487 1 O55 O55 BMRB bmse010487 1 O56 O56 BMRB bmse010487 1 O57 O57 BMRB bmse010487 1 O58 O58 BMRB bmse010487 1 O59 O59 BMRB bmse010487 1 O60 O60 BMRB bmse010487 1 O61 O61 BMRB bmse010487 1 O62 O62 BMRB bmse010487 1 O63 O63 BMRB bmse010487 1 O64 O64 BMRB bmse010487 1 O65 O65 BMRB bmse010487 1 O66 O66 BMRB bmse010487 1 H67 H67 BMRB bmse010487 1 H68 H68 BMRB bmse010487 1 H69 H69 BMRB bmse010487 1 H72 H70 BMRB bmse010487 1 H70 H71 BMRB bmse010487 1 H71 H72 BMRB bmse010487 1 H75 H73 BMRB bmse010487 1 H74 H74 BMRB bmse010487 1 H73 H75 BMRB bmse010487 1 H76 H76 BMRB bmse010487 1 H77 H77 BMRB bmse010487 1 H78 H78 BMRB bmse010487 1 H80 H79 BMRB bmse010487 1 H79 H80 BMRB bmse010487 1 H81 H81 BMRB bmse010487 1 H83 H82 BMRB bmse010487 1 H84 H83 BMRB bmse010487 1 H82 H84 BMRB bmse010487 1 H87 H85 BMRB bmse010487 1 H86 H86 BMRB bmse010487 1 H85 H87 BMRB bmse010487 1 H89 H88 BMRB bmse010487 1 H90 H89 BMRB bmse010487 1 H88 H90 BMRB bmse010487 1 H91 H91 BMRB bmse010487 1 H93 H92 BMRB bmse010487 1 H92 H93 BMRB bmse010487 1 H95 H94 BMRB bmse010487 1 H96 H95 BMRB bmse010487 1 H94 H96 BMRB bmse010487 1 H97 H97 BMRB bmse010487 1 H98 H98 BMRB bmse010487 1 H99 H99 BMRB bmse010487 1 H100 H100 BMRB bmse010487 1 H101 H101 BMRB bmse010487 1 H102 H102 BMRB bmse010487 1 H103 H103 BMRB bmse010487 1 H104 H104 BMRB bmse010487 1 H105 H105 BMRB bmse010487 1 H106 H106 BMRB bmse010487 1 H107 H107 BMRB bmse010487 1 H108 H108 BMRB bmse010487 1 H109 H109 BMRB bmse010487 1 H110 H110 BMRB bmse010487 1 H111 H111 BMRB bmse010487 1 H112 H112 BMRB bmse010487 1 H113 H113 BMRB bmse010487 1 H114 H114 BMRB bmse010487 1 H115 H115 BMRB bmse010487 1 H116 H116 BMRB bmse010487 1 H117 H117 BMRB bmse010487 1 H118 H118 BMRB bmse010487 1 H119 H119 BMRB bmse010487 1 H120 H120 BMRB bmse010487 1 H121 H121 BMRB bmse010487 1 H122 H122 BMRB bmse010487 1 C1 C1 ALATIS bmse010487 1 C2 C2 ALATIS bmse010487 1 C3 C3 ALATIS bmse010487 1 C4 C4 ALATIS bmse010487 1 C5 C5 ALATIS bmse010487 1 C6 C6 ALATIS bmse010487 1 C7 C7 ALATIS bmse010487 1 C8 C8 ALATIS bmse010487 1 C9 C9 ALATIS bmse010487 1 C10 C10 ALATIS bmse010487 1 C11 C11 ALATIS bmse010487 1 C12 C12 ALATIS bmse010487 1 C13 C13 ALATIS bmse010487 1 C14 C14 ALATIS bmse010487 1 C15 C15 ALATIS bmse010487 1 C16 C16 ALATIS bmse010487 1 C17 C17 ALATIS bmse010487 1 C18 C18 ALATIS bmse010487 1 C19 C19 ALATIS bmse010487 1 C20 C20 ALATIS bmse010487 1 C21 C21 ALATIS bmse010487 1 C22 C22 ALATIS bmse010487 1 C23 C23 ALATIS bmse010487 1 C24 C24 ALATIS bmse010487 1 C25 C25 ALATIS bmse010487 1 C26 C26 ALATIS bmse010487 1 C27 C27 ALATIS bmse010487 1 C28 C28 ALATIS bmse010487 1 C29 C29 ALATIS bmse010487 1 C30 C30 ALATIS bmse010487 1 C31 C31 ALATIS bmse010487 1 C32 C32 ALATIS bmse010487 1 C33 C33 ALATIS bmse010487 1 C34 C34 ALATIS bmse010487 1 C35 C35 ALATIS bmse010487 1 C36 C36 ALATIS bmse010487 1 C37 C37 ALATIS bmse010487 1 C38 C38 ALATIS bmse010487 1 C39 C39 ALATIS bmse010487 1 C40 C40 ALATIS bmse010487 1 C41 C41 ALATIS bmse010487 1 C42 C42 ALATIS bmse010487 1 C43 C43 ALATIS bmse010487 1 C44 C44 ALATIS bmse010487 1 C45 C45 ALATIS bmse010487 1 C46 C46 ALATIS bmse010487 1 C47 C47 ALATIS bmse010487 1 C48 C48 ALATIS bmse010487 1 C49 C49 ALATIS bmse010487 1 C50 C50 ALATIS bmse010487 1 O51 O51 ALATIS bmse010487 1 O52 O52 ALATIS bmse010487 1 O53 O53 ALATIS bmse010487 1 O54 O54 ALATIS bmse010487 1 O55 O55 ALATIS bmse010487 1 O56 O56 ALATIS bmse010487 1 O57 O57 ALATIS bmse010487 1 O58 O58 ALATIS bmse010487 1 O59 O59 ALATIS bmse010487 1 O60 O60 ALATIS bmse010487 1 O61 O61 ALATIS bmse010487 1 O62 O62 ALATIS bmse010487 1 O63 O63 ALATIS bmse010487 1 O64 O64 ALATIS bmse010487 1 O65 O65 ALATIS bmse010487 1 O66 O66 ALATIS bmse010487 1 H67 H67 ALATIS bmse010487 1 H68 H68 ALATIS bmse010487 1 H69 H69 ALATIS bmse010487 1 H72 H72 ALATIS bmse010487 1 H70 H70 ALATIS bmse010487 1 H71 H71 ALATIS bmse010487 1 H75 H75 ALATIS bmse010487 1 H74 H74 ALATIS bmse010487 1 H73 H73 ALATIS bmse010487 1 H76 H76 ALATIS bmse010487 1 H77 H77 ALATIS bmse010487 1 H78 H78 ALATIS bmse010487 1 H80 H80 ALATIS bmse010487 1 H79 H79 ALATIS bmse010487 1 H81 H81 ALATIS bmse010487 1 H83 H83 ALATIS bmse010487 1 H84 H84 ALATIS bmse010487 1 H82 H82 ALATIS bmse010487 1 H87 H87 ALATIS bmse010487 1 H86 H86 ALATIS bmse010487 1 H85 H85 ALATIS bmse010487 1 H89 H89 ALATIS bmse010487 1 H90 H90 ALATIS bmse010487 1 H88 H88 ALATIS bmse010487 1 H91 H91 ALATIS bmse010487 1 H93 H93 ALATIS bmse010487 1 H92 H92 ALATIS bmse010487 1 H95 H95 ALATIS bmse010487 1 H96 H96 ALATIS bmse010487 1 H94 H94 ALATIS bmse010487 1 H97 H97 ALATIS bmse010487 1 H98 H98 ALATIS bmse010487 1 H99 H99 ALATIS bmse010487 1 H100 H100 ALATIS bmse010487 1 H101 H101 ALATIS bmse010487 1 H102 H102 ALATIS bmse010487 1 H103 H103 ALATIS bmse010487 1 H104 H104 ALATIS bmse010487 1 H105 H105 ALATIS bmse010487 1 H106 H106 ALATIS bmse010487 1 H107 H107 ALATIS bmse010487 1 H108 H108 ALATIS bmse010487 1 H109 H109 ALATIS bmse010487 1 H110 H110 ALATIS bmse010487 1 H111 H111 ALATIS bmse010487 1 H112 H112 ALATIS bmse010487 1 H113 H113 ALATIS bmse010487 1 H114 H114 ALATIS bmse010487 1 H115 H115 ALATIS bmse010487 1 H116 H116 ALATIS bmse010487 1 H117 H117 ALATIS bmse010487 1 H118 H118 ALATIS bmse010487 1 H119 H119 ALATIS bmse010487 1 H120 H120 ALATIS bmse010487 1 H121 H121 ALATIS bmse010487 1 H122 H122 ALATIS bmse010487 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 C29 ? bmse010487 1 2 covalent SING C2 C30 ? bmse010487 1 3 covalent SING C3 C31 ? bmse010487 1 4 covalent SING C4 C32 ? bmse010487 1 5 covalent SING C49 C5 ? bmse010487 1 6 covalent SING C50 C6 ? bmse010487 1 7 covalent SING C7 O55 ? bmse010487 1 8 covalent SING C8 O56 ? bmse010487 1 9 covalent SING C9 O57 ? bmse010487 1 10 covalent SING C10 O58 ? bmse010487 1 11 covalent DOUB C11 C12 ? bmse010487 1 12 covalent SING C11 C21 ? bmse010487 1 13 covalent SING C12 C33 ? bmse010487 1 14 covalent DOUB C13 C17 ? bmse010487 1 15 covalent SING C13 C33 ? bmse010487 1 16 covalent DOUB C14 C18 ? bmse010487 1 17 covalent SING C14 C34 ? bmse010487 1 18 covalent DOUB C15 C19 ? bmse010487 1 19 covalent SING C15 C35 ? bmse010487 1 20 covalent DOUB C16 C20 ? bmse010487 1 21 covalent SING C16 C36 ? bmse010487 1 22 covalent SING C17 C39 ? bmse010487 1 23 covalent SING C18 C37 ? bmse010487 1 24 covalent SING C19 C38 ? bmse010487 1 25 covalent SING C20 C40 ? bmse010487 1 26 covalent SING C21 O59 ? bmse010487 1 27 covalent DOUB C22 C33 ? bmse010487 1 28 covalent SING C22 C41 ? bmse010487 1 29 covalent DOUB C23 C34 ? bmse010487 1 30 covalent SING C23 C42 ? bmse010487 1 31 covalent DOUB C24 C35 ? bmse010487 1 32 covalent SING C24 C43 ? bmse010487 1 33 covalent DOUB C25 C36 ? bmse010487 1 34 covalent SING C25 C44 ? bmse010487 1 35 covalent SING C26 C45 ? bmse010487 1 36 covalent SING C26 O60 ? bmse010487 1 37 covalent SING C27 C49 ? bmse010487 1 38 covalent SING C27 O62 ? bmse010487 1 39 covalent SING C28 C50 ? bmse010487 1 40 covalent SING C28 O61 ? bmse010487 1 41 covalent DOUB C29 O51 ? bmse010487 1 42 covalent SING C29 O59 ? bmse010487 1 43 covalent DOUB C30 O52 ? bmse010487 1 44 covalent SING C30 O60 ? bmse010487 1 45 covalent DOUB C31 O53 ? bmse010487 1 46 covalent SING C31 O63 ? bmse010487 1 47 covalent DOUB C32 O54 ? bmse010487 1 48 covalent SING C32 O64 ? bmse010487 1 49 covalent SING C34 C46 ? bmse010487 1 50 covalent SING C47 C35 ? bmse010487 1 51 covalent SING C48 C36 ? bmse010487 1 52 covalent DOUB C37 C42 ? bmse010487 1 53 covalent SING C37 O63 ? bmse010487 1 54 covalent DOUB C38 C43 ? bmse010487 1 55 covalent SING C38 O64 ? bmse010487 1 56 covalent DOUB C39 C41 ? bmse010487 1 57 covalent SING C39 O65 ? bmse010487 1 58 covalent DOUB C40 C44 ? bmse010487 1 59 covalent SING C40 O66 ? bmse010487 1 60 covalent SING C41 O55 ? bmse010487 1 61 covalent SING C42 O56 ? bmse010487 1 62 covalent SING C43 O57 ? bmse010487 1 63 covalent SING C44 O58 ? bmse010487 1 64 covalent SING C45 C46 ? bmse010487 1 65 covalent SING C45 O65 ? bmse010487 1 66 covalent SING C46 O66 ? bmse010487 1 67 covalent SING C47 C49 ? bmse010487 1 68 covalent SING C47 O61 ? bmse010487 1 69 covalent SING C48 C50 ? bmse010487 1 70 covalent SING C48 O62 ? bmse010487 1 71 covalent SING C49 C50 ? bmse010487 1 72 covalent SING C1 H67 ? bmse010487 1 73 covalent SING C1 H68 ? bmse010487 1 74 covalent SING C1 H69 ? bmse010487 1 75 covalent SING C2 H72 ? bmse010487 1 76 covalent SING C2 H70 ? bmse010487 1 77 covalent SING C2 H71 ? bmse010487 1 78 covalent SING C3 H75 ? bmse010487 1 79 covalent SING C3 H74 ? bmse010487 1 80 covalent SING C3 H73 ? bmse010487 1 81 covalent SING C4 H76 ? bmse010487 1 82 covalent SING C4 H77 ? bmse010487 1 83 covalent SING C4 H78 ? bmse010487 1 84 covalent SING C5 H80 ? bmse010487 1 85 covalent SING C5 H79 ? bmse010487 1 86 covalent SING C5 H81 ? bmse010487 1 87 covalent SING C6 H83 ? bmse010487 1 88 covalent SING C6 H84 ? bmse010487 1 89 covalent SING C6 H82 ? bmse010487 1 90 covalent SING C7 H87 ? bmse010487 1 91 covalent SING C7 H86 ? bmse010487 1 92 covalent SING C7 H85 ? bmse010487 1 93 covalent SING C8 H89 ? bmse010487 1 94 covalent SING C8 H90 ? bmse010487 1 95 covalent SING C8 H88 ? bmse010487 1 96 covalent SING C9 H91 ? bmse010487 1 97 covalent SING C9 H93 ? bmse010487 1 98 covalent SING C9 H92 ? bmse010487 1 99 covalent SING C10 H95 ? bmse010487 1 100 covalent SING C10 H96 ? bmse010487 1 101 covalent SING C10 H94 ? bmse010487 1 102 covalent SING C11 H97 ? bmse010487 1 103 covalent SING C12 H98 ? bmse010487 1 104 covalent SING C13 H99 ? bmse010487 1 105 covalent SING C14 H100 ? bmse010487 1 106 covalent SING C15 H101 ? bmse010487 1 107 covalent SING C16 H102 ? bmse010487 1 108 covalent SING C17 H103 ? bmse010487 1 109 covalent SING C18 H104 ? bmse010487 1 110 covalent SING C19 H105 ? bmse010487 1 111 covalent SING C20 H106 ? bmse010487 1 112 covalent SING C21 H107 ? bmse010487 1 113 covalent SING C21 H108 ? bmse010487 1 114 covalent SING C22 H109 ? bmse010487 1 115 covalent SING C23 H110 ? bmse010487 1 116 covalent SING C24 H111 ? bmse010487 1 117 covalent SING C25 H112 ? bmse010487 1 118 covalent SING C26 H113 ? bmse010487 1 119 covalent SING C26 H114 ? bmse010487 1 120 covalent SING C27 H115 ? bmse010487 1 121 covalent SING C27 H116 ? bmse010487 1 122 covalent SING C28 H117 ? bmse010487 1 123 covalent SING C28 H118 ? bmse010487 1 124 covalent SING C45 H119 ? bmse010487 1 125 covalent SING C46 H120 ? bmse010487 1 126 covalent SING C47 H121 ? bmse010487 1 127 covalent SING C48 H122 ? bmse010487 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 2059 'Compound Number' ? lignin_cw_compound_2059 ? 'matching entry' ? bmse010487 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 bmse010487 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010487 _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 'Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether (Ac?d)' 'natural abundance' 1 $lignin_cw_compound_2059 ? Solute Saturated ? ? 1 ? 'John Ralph Lab' 'Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether (Ac?d)' n/a bmse010487 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010487 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010487 _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 'Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether (Ac?d)' 'natural abundance' 1 $lignin_cw_compound_2059 ? Solute Saturated ? ? 1 ? 'John Ralph Lab' 'Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether (Ac?d)' n/a bmse010487 2 2 Acetone ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010487 2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010487 _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 'Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether (Ac?d)' 'natural abundance' 1 $lignin_cw_compound_2059 ? Solute Saturated ? ? 1 ? 'John Ralph Lab' 'Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether (Ac?d)' n/a bmse010487 3 2 DMSO ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010487 3 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 bmse010487 _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 bmse010487 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010487 _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 ? ? bmse010487 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010487 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 bmse010487 _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 bmse010487 _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 ? ? bmse010487 1 2 '1D 1H' yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010487 1 3 '1D 13C' yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010487 1 4 '1D 13C' yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010487 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 bmse010487 _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 ? ? ? bmse010487 1 C 13 CDCl3 'solvent carbon' ppm 77.00 internal direct ? ? ? ? bmse010487 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 bmse010487 _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 ? ? ? bmse010487 2 C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010487 2 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse010487 _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 ? ? ? bmse010487 3 C 13 DMSO-d6 'solvent methyl carbon' ppm 39.50 internal direct ? ? ? ? bmse010487 3 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 bmse010487 _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 bmse010487 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 ? ? bmse010487 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 C1 C 13 20.59 ? ? 4 ? ? ? AcMe ? bmse010487 1 2 1 1 1 C2 C 13 20.59 ? ? 4 ? ? ? AcMe ? bmse010487 1 3 1 1 1 C3 C 13 20.70 ? ? 4 ? ? ? AcMe ? bmse010487 1 4 1 1 1 C4 C 13 20.93 ? ? 4 ? ? ? AcMe ? bmse010487 1 5 1 1 1 C36 C 13 53.91 ? ? 1 ? ? ? CB ? bmse010487 1 6 1 1 1 C9 C 13 54.39 ? ? 1 ? ? ? BB ? bmse010487 1 7 1 1 1 C7 C 13 55.82 ? ? 1 ? ? ? A3OMe ? bmse010487 1 8 1 1 1 C5 C 13 55.95 ? ? 1 ? ? ? B3OMe ? bmse010487 1 9 1 1 1 C6 C 13 55.95 ? ? 1 ? ? ? D3OMe ? bmse010487 1 10 1 1 1 C8 C 13 56.11 ? ? 1 ? ? ? C3OMe ? bmse010487 1 11 1 1 1 C26 C 13 63.45 ? ? 1 ? ? ? AG ? bmse010487 1 12 1 1 1 C19 C 13 65.05 ? ? 1 ? ? ? BG ? bmse010487 1 13 1 1 1 C25 C 13 71.88 ? ? 1 ? ? ? CG ? bmse010487 1 14 1 1 1 C24 C 13 71.88 ? ? 1 ? ? ? DG ? bmse010487 1 15 1 1 1 C48 C 13 80.34 ? ? 1 ? ? ? AA ? bmse010487 1 16 1 1 1 C45 C 13 81.87 ? ? 1 ? ? ? AB ? bmse010487 1 17 1 1 1 C46 C 13 85.53 ? ? 1 ? ? ? DA ? bmse010487 1 18 1 1 1 C47 C 13 85.64 ? ? 1 ? ? ? CA ? bmse010487 1 19 1 1 1 C21 C 13 110.01 ? ? 1 ? ? ? D2 ? bmse010487 1 20 1 1 1 C20 C 13 110.35 ? ? 1 ? ? ? B2 ? bmse010487 1 21 1 1 1 C22 C 13 110.39 ? ? 1 ? ? ? C2 ? bmse010487 1 22 1 1 1 C23 C 13 111.55 ? ? 1 ? ? ? A2 ? bmse010487 1 23 1 1 1 C18 C 13 116.58 ? ? 1 ? ? ? C5 ? bmse010487 1 24 1 1 1 C12 C 13 117.93 ? ? 1 ? ? ? D6 ? bmse010487 1 25 1 1 1 C13 C 13 118.19 ? ? 1 ? ? ? C6 ? bmse010487 1 26 1 1 1 C15 C 13 118.87 ? ? 1 ? ? ? B5 ? bmse010487 1 27 1 1 1 C14 C 13 119.65 ? ? 1 ? ? ? A6 ? bmse010487 1 28 1 1 1 C11 C 13 119.65 ? ? 1 ? ? ? B6 ? bmse010487 1 29 1 1 1 C9 C 13 122.08 ? ? 1 ? ? ? BB ? bmse010487 1 30 1 1 1 C17 C 13 122.45 ? ? 1 ? ? ? A5 ? bmse010487 1 31 1 1 1 C12 C 13 122.73 ? ? 1 ? ? ? D5 ? bmse010487 1 32 1 1 1 C31 C 13 131.55 ? ? 1 ? ? ? B1 ? bmse010487 1 33 1 1 1 C10 C 13 133.93 ? ? 1 ? ? ? BA ? bmse010487 1 34 1 1 1 C33 C 13 135.13 ? ? 1 ? ? ? C1 ? bmse010487 1 35 1 1 1 C34 C 13 136.93 ? ? 1 ? ? ? A1 ? bmse010487 1 36 1 1 1 C37 C 13 139.19 ? ? 1 ? ? ? D4 ? bmse010487 1 37 1 1 1 C38 C 13 139.62 ? ? 1 ? ? ? A4 ? bmse010487 1 38 1 1 1 C32 C 13 140.23 ? ? 1 ? ? ? D1 ? bmse010487 1 39 1 1 1 C40 C 13 146.94 ? ? 1 ? ? ? C4 ? bmse010487 1 40 1 1 1 C39 C 13 147.63 ? ? 1 ? ? ? B4 ? bmse010487 1 41 1 1 1 C44 C 13 150.46 ? ? 1 ? ? ? C3 ? bmse010487 1 42 1 1 1 C41 C 13 150.93 ? ? 1 ? ? ? B3 ? bmse010487 1 43 1 1 1 C43 C 13 151.12 ? ? 1 ? ? ? A3 ? bmse010487 1 44 1 1 1 C42 C 13 151.27 ? ? 1 ? ? ? D3 ? bmse010487 1 45 1 1 1 C30 C 13 168.71 ? ? 1 ? ? ? A4AcC=O ? bmse010487 1 46 1 1 1 C29 C 13 168.98 ? ? 1 ? ? ? D4AcC=O ? bmse010487 1 47 1 1 1 C27 C 13 170.68 ? ? 1 ? ? ? BGAcC=O ? bmse010487 1 48 1 1 1 C28 C 13 170.76 ? ? 1 ? ? ? AGAcC=O ? bmse010487 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 1 bmse010487 1 1 2 bmse010487 1 1 3 bmse010487 1 1 4 bmse010487 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 bmse010487 _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 bmse010487 2 3 '1D 13C' 2 $sample_2 bmse010487 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 ? ? bmse010487 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 C1 C 13 20.45 ? ? 4 ? ? ? AcMe ? bmse010487 2 2 1 1 1 C2 C 13 20.45 ? ? 4 ? ? ? AcMe ? bmse010487 2 3 1 1 1 C3 C 13 20.62 ? ? 4 ? ? ? AcMe ? bmse010487 2 4 1 1 1 C4 C 13 20.78 ? ? 4 ? ? ? AcMe ? bmse010487 2 5 1 1 1 C36 C 13 55.11 ? ? 1 ? ? ? CB ? bmse010487 2 6 1 1 1 C9 C 13 55.36 ? ? 1 ? ? ? BB ? bmse010487 2 7 1 1 1 C7 C 13 56.19 ? ? 1 ? ? ? A3OMe ? bmse010487 2 8 1 1 1 C5 C 13 56.23 ? ? 1 ? ? ? B3OMe ? bmse010487 2 9 1 1 1 C6 C 13 56.23 ? ? 1 ? ? ? D3OMe ? bmse010487 2 10 1 1 1 C8 C 13 56.40 ? ? 1 ? ? ? C3OMe ? bmse010487 2 11 1 1 1 C26 C 13 63.62 ? ? 1 ? ? ? AG ? bmse010487 2 12 1 1 1 C19 C 13 65.38 ? ? 1 ? ? ? BG ? bmse010487 2 13 1 1 1 C25 C 13 72.37 ? ? 1 ? ? ? CG ? bmse010487 2 14 1 1 1 C24 C 13 72.48 ? ? 1 ? ? ? DG ? bmse010487 2 15 1 1 1 C48 C 13 80.88 ? ? 1 ? ? ? AA ? bmse010487 2 16 1 1 1 C45 C 13 81.73 ? ? 1 ? ? ? AB ? bmse010487 2 17 1 1 1 C46 C 13 86.20 ? ? 1 ? ? ? DA ? bmse010487 2 18 1 1 1 C47 C 13 86.27 ? ? 1 ? ? ? CA ? bmse010487 2 19 1 1 1 C21 C 13 111.07 ? ? 1 ? ? ? D2 ? bmse010487 2 20 1 1 1 C20 C 13 111.31 ? ? 1 ? ? ? B2 ? bmse010487 2 21 1 1 1 C22 C 13 111.47 ? ? 1 ? ? ? C2 ? bmse010487 2 22 1 1 1 C23 C 13 112.77 ? ? 1 ? ? ? A2 ? bmse010487 2 23 1 1 1 C18 C 13 117.29 ? ? 1 ? ? ? C5 ? bmse010487 2 24 1 1 1 C12 C 13 118.62 ? ? 1 ? ? ? D6 ? bmse010487 2 25 1 1 1 C13 C 13 118.90 ? ? 1 ? ? ? C6 ? bmse010487 2 26 1 1 1 C15 C 13 119.11 ? ? 1 ? ? ? B5 ? bmse010487 2 27 1 1 1 C14 C 13 120.51 ? ? 1 ? ? ? A6 ? bmse010487 2 28 1 1 1 C11 C 13 120.51 ? ? 1 ? ? ? B6 ? bmse010487 2 29 1 1 1 C9 C 13 123.14 ? ? 1 ? ? ? BB ? bmse010487 2 30 1 1 1 C17 C 13 123.25 ? ? 1 ? ? ? A5 ? bmse010487 2 31 1 1 1 C12 C 13 123.43 ? ? 1 ? ? ? D5 ? bmse010487 2 32 1 1 1 C31 C 13 132.27 ? ? 1 ? ? ? B1 ? bmse010487 2 33 1 1 1 C10 C 13 134.23 ? ? 1 ? ? ? BA ? bmse010487 2 34 1 1 1 C33 C 13 136.85 ? ? 1 ? ? ? C1 ? bmse010487 2 35 1 1 1 C34 C 13 137.72 ? ? 1 ? ? ? A1 ? bmse010487 2 36 1 1 1 C37 C 13 140.08 ? ? 1 ? ? ? D4 ? bmse010487 2 37 1 1 1 C38 C 13 140.62 ? ? 1 ? ? ? A4 ? bmse010487 2 38 1 1 1 C32 C 13 141.84 ? ? 1 ? ? ? D1 ? bmse010487 2 39 1 1 1 C40 C 13 147.42 ? ? 1 ? ? ? C4 ? bmse010487 2 40 1 1 1 C39 C 13 148.67 ? ? 1 ? ? ? B4 ? bmse010487 2 41 1 1 1 C44 C 13 151.27 ? ? 1 ? ? ? C3 ? bmse010487 2 42 1 1 1 C41 C 13 151.86 ? ? 1 ? ? ? B3 ? bmse010487 2 43 1 1 1 C43 C 13 152.10 ? ? 1 ? ? ? A3 ? bmse010487 2 44 1 1 1 C42 C 13 152.24 ? ? 1 ? ? ? D3 ? bmse010487 2 45 1 1 1 C30 C 13 168.90 ? ? 1 ? ? ? A4AcC=O ? bmse010487 2 46 1 1 1 C29 C 13 169.05 ? ? 1 ? ? ? D4AcC=O ? bmse010487 2 47 1 1 1 C27 C 13 170.78 ? ? 1 ? ? ? BGAcC=O ? bmse010487 2 48 1 1 1 C28 C 13 170.81 ? ? 1 ? ? ? AGAcC=O ? bmse010487 2 49 1 1 1 H116 H 1 5.60 ? ? 1 ? ? ? A d bmse010487 2 50 1 1 1 H113 H 1 4.86 ? ? 1 ? ? ? B m bmse010487 2 51 1 1 1 H109 H 1 4.45 ? ? 2 ? ? ? G1 dd bmse010487 2 52 1 1 1 H110 H 1 4.53 ? ? 2 ? ? ? G2 dd bmse010487 2 53 1 1 1 H115 H 1 4.66 ? ? 1 ? ? ? CA s bmse010487 2 54 1 1 1 H112 H 1 3.06 ? ? 1 ? ? ? CB m bmse010487 2 55 1 1 1 H107 H 1 3.83 ? ? 2 ? ? ? CG1 m bmse010487 2 56 1 1 1 H108 H 1 4.17 ? ? 2 ? ? ? CG2 m bmse010487 2 57 1 1 1 H114 H 1 4.74 ? ? 1 ? ? ? DA d bmse010487 2 58 1 1 1 H105 H 1 4.23 ? ? 1 ? ? ? DG m bmse010487 2 59 1 1 1 H106 H 1 4.23 ? ? 1 ? ? ? DG m bmse010487 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 1 bmse010487 2 1 2 bmse010487 2 1 3 bmse010487 2 1 4 bmse010487 2 2 51 bmse010487 2 2 52 bmse010487 2 3 55 bmse010487 2 3 56 bmse010487 2 3 58 bmse010487 2 3 59 bmse010487 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_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 bmse010487 _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 bmse010487 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 ? ? bmse010487 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 C1 C 13 20.35 ? ? 4 ? ? ? AcMe ? bmse010487 3 2 1 1 1 C2 C 13 20.35 ? ? 4 ? ? ? AcMe ? bmse010487 3 3 1 1 1 C3 C 13 20.43 ? ? 4 ? ? ? AcMe ? bmse010487 3 4 1 1 1 C4 C 13 20.70 ? ? 4 ? ? ? AcMe ? bmse010487 3 5 1 1 1 C36 C 13 53.49 ? ? 1 ? ? ? CB ? bmse010487 3 6 1 1 1 C9 C 13 53.74 ? ? 1 ? ? ? BB ? bmse010487 3 7 1 1 1 C7 C 13 55.59 ? ? 1 ? ? ? A3OMe ? bmse010487 3 8 1 1 1 C5 C 13 55.65 ? ? 1 ? ? ? B3OMe ? bmse010487 3 9 1 1 1 C6 C 13 55.71 ? ? 1 ? ? ? D3OMe ? bmse010487 3 10 1 1 1 C8 C 13 55.79 ? ? 1 ? ? ? C3OMe ? bmse010487 3 11 1 1 1 C26 C 13 62.44 ? ? 1 ? ? ? AG ? bmse010487 3 12 1 1 1 C19 C 13 64.40 ? ? 1 ? ? ? BG ? bmse010487 3 13 1 1 1 C25 C 13 71.07 ? ? 1 ? ? ? CG ? bmse010487 3 14 1 1 1 C24 C 13 71.18 ? ? 1 ? ? ? DG ? bmse010487 3 15 1 1 1 C48 C 13 78.69 ? ? 1 ? ? ? AA ? bmse010487 3 16 1 1 1 C45 C 13 79.56 ? ? 1 ? ? ? AB ? bmse010487 3 17 1 1 1 C46 C 13 84.67 ? ? 1 ? ? ? DA ? bmse010487 3 18 1 1 1 C47 C 13 84.75 ? ? 1 ? ? ? CA ? bmse010487 3 19 1 1 1 C21 C 13 110.38 ? ? 1 ? ? ? D2 ? bmse010487 3 20 1 1 1 C20 C 13 110.20 ? ? 1 ? ? ? B2 ? bmse010487 3 21 1 1 1 C22 C 13 110.71 ? ? 1 ? ? ? C2 ? bmse010487 3 22 1 1 1 C23 C 13 111.89 ? ? 1 ? ? ? A2 ? bmse010487 3 23 1 1 1 C18 C 13 115.64 ? ? 1 ? ? ? C5 ? bmse010487 3 24 1 1 1 C12 C 13 116.96 ? ? 1 ? ? ? D6 ? bmse010487 3 25 1 1 1 C13 C 13 118.18 ? ? 1 ? ? ? C6 ? bmse010487 3 26 1 1 1 C15 C 13 117.83 ? ? 1 ? ? ? B5 ? bmse010487 3 27 1 1 1 C14 C 13 119.43 ? ? 1 ? ? ? A6 ? bmse010487 3 28 1 1 1 C11 C 13 119.43 ? ? 1 ? ? ? B6 ? bmse010487 3 29 1 1 1 C9 C 13 122.17 ? ? 1 ? ? ? BB ? bmse010487 3 30 1 1 1 C17 C 13 122.37 ? ? 1 ? ? ? A5 ? bmse010487 3 31 1 1 1 C12 C 13 122.55 ? ? 1 ? ? ? D5 ? bmse010487 3 32 1 1 1 C31 C 13 130.46 ? ? 1 ? ? ? B1 ? bmse010487 3 33 1 1 1 C10 C 13 133.01 ? ? 1 ? ? ? BA ? bmse010487 3 34 1 1 1 C33 C 13 135.21 ? ? 1 ? ? ? C1 ? bmse010487 3 35 1 1 1 C34 C 13 136.37 ? ? 1 ? ? ? A1 ? bmse010487 3 36 1 1 1 C37 C 13 138.42 ? ? 1 ? ? ? D4 ? bmse010487 3 37 1 1 1 C38 C 13 138.86 ? ? 1 ? ? ? A4 ? bmse010487 3 38 1 1 1 C32 C 13 140.50 ? ? 1 ? ? ? D1 ? bmse010487 3 39 1 1 1 C40 C 13 145.70 ? ? 1 ? ? ? C4 ? bmse010487 3 40 1 1 1 C39 C 13 147.00 ? ? 1 ? ? ? B4 ? bmse010487 3 41 1 1 1 C44 C 13 149.61 ? ? 1 ? ? ? C3 ? bmse010487 3 42 1 1 1 C41 C 13 150.06 ? ? 1 ? ? ? B3 ? bmse010487 3 43 1 1 1 C43 C 13 150.43 ? ? 1 ? ? ? A3 ? bmse010487 3 44 1 1 1 C42 C 13 150.72 ? ? 1 ? ? ? D3 ? bmse010487 3 45 1 1 1 C30 C 13 168.36 ? ? 1 ? ? ? A4AcC=O ? bmse010487 3 46 1 1 1 C29 C 13 168.54 ? ? 1 ? ? ? D4AcC=O ? bmse010487 3 47 1 1 1 C27 C 13 170.08 ? ? 1 ? ? ? BGAcC=O ? bmse010487 3 48 1 1 1 C28 C 13 170.12 ? ? 1 ? ? ? AGAcC=O ? bmse010487 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 1 bmse010487 3 1 2 bmse010487 3 1 3 bmse010487 3 1 4 bmse010487 3 stop_ save_