data_bmse010466 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010466 _Entry.Title lignin_cw_compound_2023 _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_2023 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 ? ? bmse010466 2 Sally Ralph ? ? bmse010466 3 Stephane Quideau ? ? bmse010466 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 bmse010466 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010466 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 142 bmse010466 '1H chemical shifts' 8 bmse010466 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' bmse010466 2 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010466 3 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010466 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010466 _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. ? bmse010466 1 2 John Ralph ? ? ? bmse010466 1 3 Larry Landucci ? L. ? bmse010466 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010466 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_2023 _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_2023 1 $lignin_cw_compound_2023 yes native no no ? ? ? bmse010466 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lignin_cw_compound_2023 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_2023 _Entity.Entry_ID bmse010466 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name lignin_cw_compound_2023 _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 bmse010466 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 bmse010466 _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_2023 . n/a 'multiple natural sources' yes 'not applicable' n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010466 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 bmse010466 _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_2023 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010466 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 bmse010466 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name lignin_cw_compound_2023 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse010466 _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C50H54O17/c1-29(51)60-20-10-12-34-14-17-41(43(23-34)56-6)65-47(28-63-32(4)54)49(37-16-18-40(64-33(5)55)44(26-37)57-7)66-42-19-15-36(25-45(42)58-8)48-39(27-62-31(3)53)38-22-35(13-11-21-61-30(2)52)24-46(59-9)50(38)67-48/h10-19,22-26,39,47-49H,20-21,27-28H2,1-9H3/b12-10+,13-11+/t39-,47-,48+,49+/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 'C49 H52 O17' _Chem_comp.Formula_weight 912.92698 _Chem_comp.Formula_mono_iso_wt_nat 912.3204502449 _Chem_comp.Formula_mono_iso_wt_13C 961.4848372971 _Chem_comp.Formula_mono_iso_wt_15N 912.3204502449 _Chem_comp.Formula_mono_iso_wt_13C_15N 961.4848372971 _Chem_comp.Image_file_name bmse010466.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmse010466.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-dehydrodiconiferyl-bis-ether peracetate diastereomeric mixture' synonym bmse010466 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-dehydrodiconiferyl-bis-ether peracetate diastereomeric mixture' Beilstein bmse010466 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]5[C@@H](COC(C)=O)C4=C(C(=CC(=C4)C=CCOC(C)=O)OC)O5)OC)OC ; bmse010466 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]5[C@@H](COC(C)=O)C4=C(C(=CC(=C4)C=CCOC(C)=O)OC)O5)OC)OC ; bmse010466 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 ? ? ? ? 325.2880 371.8656 ? ? ? 1 bmse010466 1 C2 ? C ? ? ? ? 28.7120 108.8812 ? ? ? 2 bmse010466 1 C3 ? C ? ? ? ? 204.9440 198.3244 ? ? ? 3 bmse010466 1 C4 ? C ? ? ? ? 269.2880 177.8760 ? ? ? 4 bmse010466 1 C5 ? C ? ? ? ? 521.2880 80.8812 ? ? ? 5 bmse010466 1 C6 ? C ? ? ? ? 409.2880 226.3720 ? ? ? 6 bmse010466 1 C7 ? C ? ? ? ? 479.2880 153.6280 ? ? ? 7 bmse010466 1 C8 ? C ? ? ? ? 311.2880 8.1344 ? ? ? 8 bmse010466 1 C9 ? C ? ? ? ? 149.9548 10.8812 ? ? ? 9 bmse010466 1 C10 ? C ? ? ? ? 325.2880 274.8708 ? ? ? 10 bmse010466 1 C11 ? C ? ? ? ? 311.2880 250.6228 ? ? ? 11 bmse010466 1 C12 ? C ? ? ? ? 311.2880 202.1240 ? ? ? 12 bmse010466 1 C13 ? C ? ? ? ? 283.2880 105.1292 ? ? ? 13 bmse010466 1 C14 ? C ? ? ? ? 409.2880 80.8812 ? ? ? 14 bmse010466 1 C15 ? C ? ? ? ? 325.2880 177.8760 ? ? ? 15 bmse010466 1 C16 ? C ? ? ? ? 437.2880 80.8812 ? ? ? 16 bmse010466 1 C17 ? C ? ? ? ? 311.2880 105.1292 ? ? ? 17 bmse010466 1 C18 ? C ? ? ? ? 125.7068 108.8812 ? ? ? 18 bmse010466 1 C19 ? C ? ? ? ? 311.2880 299.1188 ? ? ? 19 bmse010466 1 C20 ? C ? ? ? ? 101.4588 94.8812 ? ? ? 20 bmse010466 1 C21 ? C ? ? ? ? 174.2056 108.8812 ? ? ? 21 bmse010466 1 C22 ? C ? ? ? ? 353.2880 226.3720 ? ? ? 22 bmse010466 1 C23 ? C ? ? ? ? 149.9548 66.8812 ? ? ? 23 bmse010466 1 C24 ? C ? ? ? ? 283.2880 56.6332 ? ? ? 24 bmse010466 1 C25 ? C ? ? ? ? 409.2880 129.3772 ? ? ? 25 bmse010466 1 C26 ? C ? ? ? ? 233.6468 130.0268 ? ? ? 26 bmse010466 1 C27 ? C ? ? ? ? 325.2880 129.3772 ? ? ? 27 bmse010466 1 C28 ? C ? ? ? ? 311.2880 347.6176 ? ? ? 28 bmse010466 1 C29 ? C ? ? ? ? 52.9600 94.8812 ? ? ? 29 bmse010466 1 C30 ? C ? ? ? ? 223.6452 177.4840 ? ? ? 30 bmse010466 1 C31 ? C ? ? ? ? 283.2880 153.6280 ? ? ? 31 bmse010466 1 C32 ? C ? ? ? ? 493.2880 80.8812 ? ? ? 32 bmse010466 1 C33 ? C ? ? ? ? 325.2880 226.3720 ? ? ? 33 bmse010466 1 C34 ? C ? ? ? ? 149.9548 94.8812 ? ? ? 34 bmse010466 1 C35 ? C ? ? ? ? 269.2880 80.8812 ? ? ? 35 bmse010466 1 C36 ? C ? ? ? ? 395.2880 105.1292 ? ? ? 36 bmse010466 1 C37 ? C ? ? ? ? 198.4536 94.8812 ? ? ? 37 bmse010466 1 C38 ? C ? ? ? ? 224.9472 103.4128 ? ? ? 38 bmse010466 1 C39 ? C ? ? ? ? 451.2880 105.1292 ? ? ? 39 bmse010466 1 C40 ? C ? ? ? ? 353.2880 177.8760 ? ? ? 40 bmse010466 1 C41 ? C ? ? ? ? 325.2880 80.8812 ? ? ? 41 bmse010466 1 C42 ? C ? ? ? ? 367.2880 202.1240 ? ? ? 42 bmse010466 1 C43 ? C ? ? ? ? 437.2880 129.3772 ? ? ? 43 bmse010466 1 C44 ? C ? ? ? ? 311.2880 56.6332 ? ? ? 44 bmse010466 1 C45 ? C ? ? ? ? 174.2056 52.8812 ? ? ? 45 bmse010466 1 C46 ? C ? ? ? ? 353.2880 129.3772 ? ? ? 46 bmse010466 1 C47 ? C ? ? ? ? 241.2880 80.8812 ? ? ? 47 bmse010466 1 C48 ? C ? ? ? ? 367.2880 105.1292 ? ? ? 48 bmse010466 1 C49 ? C ? ? ? ? 198.4536 66.8812 ? ? ? 49 bmse010466 1 O50 ? O ? ? ? ? 283.2880 347.6176 ? ? ? 50 bmse010466 1 O51 ? O ? ? ? ? 52.9600 66.8812 ? ? ? 51 bmse010466 1 O52 ? O ? ? ? ? 251.0432 183.2576 ? ? ? 52 bmse010466 1 O53 ? O ? ? ? ? 269.2880 129.3772 ? ? ? 53 bmse010466 1 O54 ? O ? ? ? ? 479.2880 56.6332 ? ? ? 54 bmse010466 1 O55 ? O ? ? ? ? 395.2880 202.1240 ? ? ? 55 bmse010466 1 O56 ? O ? ? ? ? 451.2880 153.6280 ? ? ? 56 bmse010466 1 O57 ? O ? ? ? ? 325.2880 32.3824 ? ? ? 57 bmse010466 1 O58 ? O ? ? ? ? 174.2056 24.8812 ? ? ? 58 bmse010466 1 O59 ? O ? ? ? ? 325.2880 323.3668 ? ? ? 59 bmse010466 1 O60 ? O ? ? ? ? 77.2108 108.8812 ? ? ? 60 bmse010466 1 O61 ? O ? ? ? ? 214.9456 150.8672 ? ? ? 61 bmse010466 1 O62 ? O ? ? ? ? 311.2880 153.6280 ? ? ? 62 bmse010466 1 O63 ? O ? ? ? ? 479.2880 105.1292 ? ? ? 63 bmse010466 1 O64 ? O ? ? ? ? 367.2880 153.6280 ? ? ? 64 bmse010466 1 O65 ? O ? ? ? ? 353.2880 80.8812 ? ? ? 65 bmse010466 1 O66 ? O ? ? ? ? 224.9472 58.3496 ? ? ? 66 bmse010466 1 H67 ? H ? ? ? ? 340.3221 363.1854 ? ? ? 67 bmse010466 1 H68 ? H ? ? ? ? 333.9682 386.8997 ? ? ? 68 bmse010466 1 H69 ? H ? ? ? ? 310.2539 380.5458 ? ? ? 69 bmse010466 1 H70 ? H ? ? ? ? 37.3922 123.9153 ? ? ? 70 bmse010466 1 H71 ? H ? ? ? ? 13.6779 117.5614 ? ? ? 71 bmse010466 1 H72 ? H ? ? ? ? 20.0318 93.8471 ? ? ? 72 bmse010466 1 H73 ? H ? ? ? ? 217.8646 209.9187 ? ? ? 73 bmse010466 1 H74 ? H ? ? ? ? 193.3497 211.2450 ? ? ? 74 bmse010466 1 H75 ? H ? ? ? ? 192.0234 186.7301 ? ? ? 75 bmse010466 1 H76 ? H ? ? ? ? 284.3221 186.5562 ? ? ? 76 bmse010466 1 H77 ? H ? ? ? ? 260.6078 192.9101 ? ? ? 77 bmse010466 1 H78 ? H ? ? ? ? 254.2539 169.1958 ? ? ? 78 bmse010466 1 H79 ? H ? ? ? ? 521.2880 63.5212 ? ? ? 79 bmse010466 1 H80 ? H ? ? ? ? 538.6480 80.8812 ? ? ? 80 bmse010466 1 H81 ? H ? ? ? ? 521.2880 98.2412 ? ? ? 81 bmse010466 1 H82 ? H ? ? ? ? 424.3221 217.6918 ? ? ? 82 bmse010466 1 H83 ? H ? ? ? ? 417.9682 241.4061 ? ? ? 83 bmse010466 1 H84 ? H ? ? ? ? 394.2539 235.0522 ? ? ? 84 bmse010466 1 H85 ? H ? ? ? ? 479.2880 136.2680 ? ? ? 85 bmse010466 1 H86 ? H ? ? ? ? 496.6480 153.6280 ? ? ? 86 bmse010466 1 H87 ? H ? ? ? ? 479.2880 170.9880 ? ? ? 87 bmse010466 1 H88 ? H ? ? ? ? 296.2539 16.8146 ? ? ? 88 bmse010466 1 H89 ? H ? ? ? ? 302.6078 -6.8997 ? ? ? 89 bmse010466 1 H90 ? H ? ? ? ? 326.3221 -0.5458 ? ? ? 90 bmse010466 1 H91 ? H ? ? ? ? 141.2754 25.9157 ? ? ? 91 bmse010466 1 H92 ? H ? ? ? ? 134.9203 2.2018 ? ? ? 92 bmse010466 1 H93 ? H ? ? ? ? 158.6342 -4.1533 ? ? ? 93 bmse010466 1 H94 ? H ? ? ? ? 342.6480 274.8708 ? ? ? 94 bmse010466 1 H95 ? H ? ? ? ? 293.9280 250.6232 ? ? ? 95 bmse010466 1 H96 ? H ? ? ? ? 293.9280 202.1240 ? ? ? 96 bmse010466 1 H97 ? H ? ? ? ? 274.6081 120.1635 ? ? ? 97 bmse010466 1 H98 ? H ? ? ? ? 400.6081 65.8469 ? ? ? 98 bmse010466 1 H99 ? H ? ? ? ? 316.6081 162.8418 ? ? ? 99 bmse010466 1 H100 ? H ? ? ? ? 445.9679 65.8469 ? ? ? 100 bmse010466 1 H101 ? H ? ? ? ? 319.9679 120.1635 ? ? ? 101 bmse010466 1 H102 ? H ? ? ? ? 125.7068 126.2412 ? ? ? 102 bmse010466 1 H103 ? H ? ? ? ? 297.9895 310.2776 ? ? ? 103 bmse010466 1 H104 ? H ? ? ? ? 297.9895 287.9600 ? ? ? 104 bmse010466 1 H105 ? H ? ? ? ? 101.4588 77.5212 ? ? ? 105 bmse010466 1 H106 ? H ? ? ? ? 174.2060 126.2412 ? ? ? 106 bmse010466 1 H107 ? H ? ? ? ? 361.9679 241.4062 ? ? ? 107 bmse010466 1 H108 ? H ? ? ? ? 134.9208 58.2009 ? ? ? 108 bmse010466 1 H109 ? H ? ? ? ? 274.6081 41.5989 ? ? ? 109 bmse010466 1 H110 ? H ? ? ? ? 400.6081 144.4115 ? ? ? 110 bmse010466 1 H111 ? H ? ? ? ? 248.9605 121.8500 ? ? ? 111 bmse010466 1 H112 ? H ? ? ? ? 244.3581 143.6883 ? ? ? 112 bmse010466 1 H113 ? H ? ? ? ? 308.9748 123.4401 ? ? ? 113 bmse010466 1 H114 ? H ? ? ? ? 328.3023 112.2809 ? ? ? 114 bmse010466 1 H115 ? H ? ? ? ? 212.6988 115.7151 ? ? ? 115 bmse010466 1 H116 ? H ? ? ? ? 370.6480 129.3776 ? ? ? 116 bmse010466 1 H117 ? H ? ? ? ? 249.1759 65.4167 ? ? ? 117 bmse010466 1 H118 ? H ? ? ? ? 375.9679 90.0949 ? ? ? 118 bmse010466 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 ? bmse010466 1 C2 C2 ? bmse010466 1 C3 C3 ? bmse010466 1 C4 C4 ? bmse010466 1 C5 C5 ? bmse010466 1 C6 C6 ? bmse010466 1 C7 C7 ? bmse010466 1 C8 C8 ? bmse010466 1 C9 C9 ? bmse010466 1 C10 C10 ? bmse010466 1 C11 C11 ? bmse010466 1 C12 C12 ? bmse010466 1 C13 C13 ? bmse010466 1 C14 C14 ? bmse010466 1 C15 C15 ? bmse010466 1 C16 C16 ? bmse010466 1 C17 C17 ? bmse010466 1 C18 C18 ? bmse010466 1 C19 C19 ? bmse010466 1 C20 C20 ? bmse010466 1 C21 C21 ? bmse010466 1 C22 C22 ? bmse010466 1 C23 C23 ? bmse010466 1 C24 C24 ? bmse010466 1 C25 C25 ? bmse010466 1 C26 C26 ? bmse010466 1 C27 C27 ? bmse010466 1 C28 C28 ? bmse010466 1 C29 C29 ? bmse010466 1 C30 C30 ? bmse010466 1 C31 C31 ? bmse010466 1 C32 C32 ? bmse010466 1 C33 C33 ? bmse010466 1 C34 C34 ? bmse010466 1 C35 C35 ? bmse010466 1 C36 C36 ? bmse010466 1 C37 C37 ? bmse010466 1 C38 C38 ? bmse010466 1 C39 C39 ? bmse010466 1 C40 C40 ? bmse010466 1 C41 C41 ? bmse010466 1 C42 C42 ? bmse010466 1 C43 C43 ? bmse010466 1 C44 C44 ? bmse010466 1 C45 C45 ? bmse010466 1 C46 C46 ? bmse010466 1 C47 C47 ? bmse010466 1 C48 C48 ? bmse010466 1 C49 C49 ? bmse010466 1 O50 O50 ? bmse010466 1 O51 O51 ? bmse010466 1 O52 O52 ? bmse010466 1 O53 O53 ? bmse010466 1 O54 O54 ? bmse010466 1 O55 O55 ? bmse010466 1 O56 O56 ? bmse010466 1 O57 O57 ? bmse010466 1 O58 O58 ? bmse010466 1 O59 O59 ? bmse010466 1 O60 O60 ? bmse010466 1 O61 O61 ? bmse010466 1 O62 O62 ? bmse010466 1 O63 O63 ? bmse010466 1 O64 O64 ? bmse010466 1 O65 O65 ? bmse010466 1 O66 O66 ? bmse010466 1 H67 H67 ? bmse010466 1 H68 H68 ? bmse010466 1 H69 H69 ? bmse010466 1 H70 H70 ? bmse010466 1 H71 H71 ? bmse010466 1 H72 H72 ? bmse010466 1 H73 H73 ? bmse010466 1 H74 H74 ? bmse010466 1 H75 H75 ? bmse010466 1 H76 H76 ? bmse010466 1 H77 H77 ? bmse010466 1 H78 H78 ? bmse010466 1 H79 H79 ? bmse010466 1 H80 H80 ? bmse010466 1 H81 H81 ? bmse010466 1 H82 H82 ? bmse010466 1 H83 H83 ? bmse010466 1 H84 H84 ? bmse010466 1 H85 H85 ? bmse010466 1 H86 H86 ? bmse010466 1 H87 H87 ? bmse010466 1 H88 H88 ? bmse010466 1 H89 H89 ? bmse010466 1 H90 H90 ? bmse010466 1 H91 H91 ? bmse010466 1 H92 H92 ? bmse010466 1 H93 H93 ? bmse010466 1 H94 H94 ? bmse010466 1 H95 H95 ? bmse010466 1 H96 H96 ? bmse010466 1 H97 H97 ? bmse010466 1 H98 H98 ? bmse010466 1 H99 H99 ? bmse010466 1 H100 H100 ? bmse010466 1 H101 H101 ? bmse010466 1 H102 H102 ? bmse010466 1 H103 H103 ? bmse010466 1 H104 H104 ? bmse010466 1 H105 H105 ? bmse010466 1 H106 H106 ? bmse010466 1 H107 H107 ? bmse010466 1 H108 H108 ? bmse010466 1 H109 H109 ? bmse010466 1 H110 H110 ? bmse010466 1 H111 H111 ? bmse010466 1 H112 H112 ? bmse010466 1 H113 H113 ? bmse010466 1 H114 H114 ? bmse010466 1 H115 H115 ? bmse010466 1 H116 H116 ? bmse010466 1 H117 H117 ? bmse010466 1 H118 H118 ? bmse010466 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 C28 ? bmse010466 1 2 covalent SING C2 C29 ? bmse010466 1 3 covalent SING C3 C30 ? bmse010466 1 4 covalent SING C4 C31 ? bmse010466 1 5 covalent SING C5 C32 ? bmse010466 1 6 covalent SING C6 O55 ? bmse010466 1 7 covalent SING C7 O56 ? bmse010466 1 8 covalent SING C8 O57 ? bmse010466 1 9 covalent SING C9 O58 ? bmse010466 1 10 covalent DOUB C10 C11 ? bmse010466 1 11 covalent SING C10 C19 ? bmse010466 1 12 covalent SING C11 C33 ? bmse010466 1 13 covalent DOUB C12 C15 ? bmse010466 1 14 covalent SING C12 C33 ? bmse010466 1 15 covalent DOUB C13 C17 ? bmse010466 1 16 covalent SING C13 C35 ? bmse010466 1 17 covalent DOUB C14 C16 ? bmse010466 1 18 covalent SING C14 C36 ? bmse010466 1 19 covalent SING C15 C40 ? bmse010466 1 20 covalent SING C16 C39 ? bmse010466 1 21 covalent SING C17 C41 ? bmse010466 1 22 covalent DOUB C18 C20 ? bmse010466 1 23 covalent SING C18 C34 ? bmse010466 1 24 covalent SING C19 O59 ? bmse010466 1 25 covalent SING C20 O60 ? bmse010466 1 26 covalent DOUB C21 C34 ? bmse010466 1 27 covalent SING C21 C37 ? bmse010466 1 28 covalent DOUB C22 C33 ? bmse010466 1 29 covalent SING C22 C42 ? bmse010466 1 30 covalent SING C23 C34 ? bmse010466 1 31 covalent DOUB C23 C45 ? bmse010466 1 32 covalent DOUB C24 C35 ? bmse010466 1 33 covalent SING C24 C44 ? bmse010466 1 34 covalent DOUB C25 C36 ? bmse010466 1 35 covalent SING C25 C43 ? bmse010466 1 36 covalent SING C38 C26 ? bmse010466 1 37 covalent SING C26 O61 ? bmse010466 1 38 covalent SING C27 C46 ? bmse010466 1 39 covalent SING C27 O62 ? bmse010466 1 40 covalent DOUB C28 O50 ? bmse010466 1 41 covalent SING C28 O59 ? bmse010466 1 42 covalent DOUB C29 O51 ? bmse010466 1 43 covalent SING C29 O60 ? bmse010466 1 44 covalent DOUB C30 O52 ? bmse010466 1 45 covalent SING C30 O61 ? bmse010466 1 46 covalent DOUB C31 O53 ? bmse010466 1 47 covalent SING C31 O62 ? bmse010466 1 48 covalent DOUB C32 O54 ? bmse010466 1 49 covalent SING C32 O63 ? bmse010466 1 50 covalent SING C47 C35 ? bmse010466 1 51 covalent SING C36 C48 ? bmse010466 1 52 covalent SING C37 C38 ? bmse010466 1 53 covalent DOUB C37 C49 ? bmse010466 1 54 covalent SING C38 C47 ? bmse010466 1 55 covalent DOUB C39 C43 ? bmse010466 1 56 covalent SING C39 O63 ? bmse010466 1 57 covalent DOUB C40 C42 ? bmse010466 1 58 covalent SING C40 O64 ? bmse010466 1 59 covalent DOUB C41 C44 ? bmse010466 1 60 covalent SING C41 O65 ? bmse010466 1 61 covalent SING C42 O55 ? bmse010466 1 62 covalent SING C43 O56 ? bmse010466 1 63 covalent SING C44 O57 ? bmse010466 1 64 covalent SING C45 C49 ? bmse010466 1 65 covalent SING C45 O58 ? bmse010466 1 66 covalent SING C46 C48 ? bmse010466 1 67 covalent SING C46 O64 ? bmse010466 1 68 covalent SING C47 O66 ? bmse010466 1 69 covalent SING C48 O65 ? bmse010466 1 70 covalent SING C49 O66 ? bmse010466 1 71 covalent SING C1 H67 ? bmse010466 1 72 covalent SING C1 H68 ? bmse010466 1 73 covalent SING C1 H69 ? bmse010466 1 74 covalent SING C2 H70 ? bmse010466 1 75 covalent SING C2 H71 ? bmse010466 1 76 covalent SING C2 H72 ? bmse010466 1 77 covalent SING C3 H73 ? bmse010466 1 78 covalent SING C3 H74 ? bmse010466 1 79 covalent SING C3 H75 ? bmse010466 1 80 covalent SING C4 H76 ? bmse010466 1 81 covalent SING C4 H77 ? bmse010466 1 82 covalent SING C4 H78 ? bmse010466 1 83 covalent SING C5 H79 ? bmse010466 1 84 covalent SING C5 H80 ? bmse010466 1 85 covalent SING C5 H81 ? bmse010466 1 86 covalent SING C6 H82 ? bmse010466 1 87 covalent SING C6 H83 ? bmse010466 1 88 covalent SING C6 H84 ? bmse010466 1 89 covalent SING C7 H85 ? bmse010466 1 90 covalent SING C7 H86 ? bmse010466 1 91 covalent SING C7 H87 ? bmse010466 1 92 covalent SING C8 H88 ? bmse010466 1 93 covalent SING C8 H89 ? bmse010466 1 94 covalent SING C8 H90 ? bmse010466 1 95 covalent SING C9 H91 ? bmse010466 1 96 covalent SING C9 H92 ? bmse010466 1 97 covalent SING C9 H93 ? bmse010466 1 98 covalent SING C10 H94 ? bmse010466 1 99 covalent SING C11 H95 ? bmse010466 1 100 covalent SING C12 H96 ? bmse010466 1 101 covalent SING C13 H97 ? bmse010466 1 102 covalent SING C14 H98 ? bmse010466 1 103 covalent SING C15 H99 ? bmse010466 1 104 covalent SING C16 H100 ? bmse010466 1 105 covalent SING C17 H101 ? bmse010466 1 106 covalent SING C18 H102 ? bmse010466 1 107 covalent SING C19 H103 ? bmse010466 1 108 covalent SING C19 H104 ? bmse010466 1 109 covalent SING C20 H105 ? bmse010466 1 110 covalent SING C21 H106 ? bmse010466 1 111 covalent SING C22 H107 ? bmse010466 1 112 covalent SING C23 H108 ? bmse010466 1 113 covalent SING C24 H109 ? bmse010466 1 114 covalent SING C25 H110 ? bmse010466 1 115 covalent SING C26 H111 ? bmse010466 1 116 covalent SING C26 H112 ? bmse010466 1 117 covalent SING C27 H113 ? bmse010466 1 118 covalent SING C27 H114 ? bmse010466 1 119 covalent SING C38 H115 ? bmse010466 1 120 covalent SING C46 H116 ? bmse010466 1 121 covalent SING C47 H117 ? bmse010466 1 122 covalent SING C48 H118 ? bmse010466 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 2023 'Compound Number' ? lignin_cw_compound_2023 ? 'matching entry' ? bmse010466 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 bmse010466 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010466 _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-dehydrodiconiferyl-bis-ether peracetate diastereomeric mixture' 'natural abundance' 1 $lignin_cw_compound_2023 ? Solute Saturated ? ? 1 ? 'John Ralph Lab' 'Guaiacylglycerol-A-dehydrodiconiferyl-bis-ether peracetate diastereomeric mixture' n/a bmse010466 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010466 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010466 _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-dehydrodiconiferyl-bis-ether peracetate diastereomeric mixture' 'natural abundance' 1 $lignin_cw_compound_2023 ? Solute Saturated ? ? 1 ? 'John Ralph Lab' 'Guaiacylglycerol-A-dehydrodiconiferyl-bis-ether peracetate diastereomeric mixture' n/a bmse010466 2 2 Acetone ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010466 2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010466 _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-dehydrodiconiferyl-bis-ether peracetate diastereomeric mixture' 'natural abundance' 1 $lignin_cw_compound_2023 ? Solute Saturated ? ? 1 ? 'John Ralph Lab' 'Guaiacylglycerol-A-dehydrodiconiferyl-bis-ether peracetate diastereomeric mixture' n/a bmse010466 3 2 DMSO ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010466 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 bmse010466 _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 bmse010466 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010466 _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 ? ? bmse010466 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010466 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 bmse010466 _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 bmse010466 _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 ? ? bmse010466 1 2 '1D 1H' yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010466 1 3 '1D 13C' yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010466 1 4 '1D 13C' yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010466 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 bmse010466 _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 ? ? ? bmse010466 1 C 13 CDCl3 'solvent carbon' ppm 77.00 internal direct ? ? ? ? bmse010466 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 bmse010466 _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 ? ? ? bmse010466 2 C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010466 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 bmse010466 _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 ? ? ? bmse010466 3 C 13 DMSO-d6 'solvent methyl carbon' ppm 39.50 internal direct ? ? ? ? bmse010466 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 bmse010466 _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 bmse010466 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 ? ? bmse010466 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 C5 C 13 20.52 ? ? 1 ? ? ? A4AcMe ? bmse010466 1 2 1 1 1 C4 C 13 20.61 ? ? 1 ? ? ? AGAcMe ? bmse010466 1 3 1 1 1 C3 C 13 20.74 ? ? 1 ? ? ? CGAcMe ? bmse010466 1 4 1 1 1 C1 C 13 20.98 ? ? 1 ? ? ? BGAcMe ? bmse010466 1 5 1 1 1 C2 C 13 20.98 ? ? 1 ? ? ? DGAcMe ? bmse010466 1 6 1 1 1 C39 C 13 50.25 ? ? 1 ? ? ? CB ? bmse010466 1 7 1 1 1 C28 C 13 63.36 ? ? 1 ? ? ? G ? bmse010466 1 8 1 1 1 C20 C 13 65.06 ? ? 1 ? ? ? BG ? bmse010466 1 9 1 1 1 C11 C 13 65.16 ? ? 1 ? ? ? DG ? bmse010466 1 10 1 1 1 C27 C 13 65.28 ? ? 1 ? ? ? CG ? bmse010466 1 11 1 1 1 C49 C 13 80.13 ? ? 1 ? ? ? A ? bmse010466 1 12 1 1 1 C47 C 13 81.87 ? ? 1 ? ? ? B ? bmse010466 1 13 1 1 1 C48 C 13 88.38 ? ? 1 ? ? ? CA ? bmse010466 1 14 1 1 1 C23 C 13 110.09 ? ? 1 ? ? ? B2 ? bmse010466 1 15 1 1 1 C25 C 13 110.17 ? ? 1 ? ? ? C2 ? bmse010466 1 16 1 1 1 C24 C 13 110.61 ? ? 1 ? ? ? D2 ? bmse010466 1 17 1 1 1 C26 C 13 111.33 ? ? 1 ? ? ? A2 ? bmse010466 1 18 1 1 1 C22 C 13 115.31 ? ? 1 ? ? ? D6 ? bmse010466 1 19 1 1 1 C19 C 13 116.39 ? ? 1 ? ? ? C5 ? bmse010466 1 20 1 1 1 C15 C 13 118.64 ? ? 1 ? ? ? C6 ? bmse010466 1 21 1 1 1 C17 C 13 118.89 ? ? 1 ? ? ? B5 ? bmse010466 1 22 1 1 1 C16 C 13 119.51 ? ? 1 ? ? ? A6 ? bmse010466 1 23 1 1 1 C14 C 13 119.77 ? ? 1 ? ? ? B6 ? bmse010466 1 24 1 1 1 C13 C 13 121.13 ? ? 1 ? ? ? DB ? bmse010466 1 25 1 1 1 C10 C 13 122.01 ? ? 1 ? ? ? BB ? bmse010466 1 26 1 1 1 C18 C 13 122.47 ? ? 1 ? ? ? A5 ? bmse010466 1 27 1 1 1 C38 C 13 127.53 ? ? 1 ? ? ? D5 ? bmse010466 1 28 1 1 1 C35 C 13 130.49 ? ? 1 ? ? ? D1 ? bmse010466 1 29 1 1 1 C34 C 13 131.52 ? ? 1 ? ? ? B1 ? bmse010466 1 30 1 1 1 C12 C 13 133.90 ? ? 1 ? ? ? BA ? bmse010466 1 31 1 1 1 C13 C 13 134.31 ? ? 1 ? ? ? DA ? bmse010466 1 32 1 1 1 C36 C 13 134.49 ? ? 1 ? ? ? C1 ? bmse010466 1 33 1 1 1 C37 C 13 136.76 ? ? 1 ? ? ? A1 ? bmse010466 1 34 1 1 1 C40 C 13 139.52 ? ? 1 ? ? ? A4 ? bmse010466 1 35 1 1 1 C46 C 13 144.36 ? ? 1 ? ? ? D3 ? bmse010466 1 36 1 1 1 C42 C 13 147.36 ? ? 1 ? ? ? C4 ? bmse010466 1 37 1 1 1 C42 C 13 147.45 ? ? 1 ? ? ? B4 ? bmse010466 1 38 1 1 1 C50 C 13 148.22 ? ? 1 ? ? ? D4 ? bmse010466 1 39 1 1 1 C45 C 13 150.35 ? ? 1 ? ? ? C3 ? bmse010466 1 40 1 1 1 C43 C 13 150.87 ? ? 1 ? ? ? B3 ? bmse010466 1 41 1 1 1 C44 C 13 151.06 ? ? 1 ? ? ? A3 ? bmse010466 1 42 1 1 1 C33 C 13 168.72 ? ? 1 ? ? ? A4AcC=O ? bmse010466 1 43 1 1 1 C29 C 13 170.74 ? ? 1 ? ? ? BGAcC=O ? bmse010466 1 44 1 1 1 C30 C 13 170.74 ? ? 1 ? ? ? DGAcC=O ? bmse010466 1 45 1 1 1 C32 C 13 170.80 ? ? 1 ? ? ? AGAcC=O ? bmse010466 1 46 1 1 1 C31 C 13 170.83 ? ? 1 ? ? ? CGAcC=O ? bmse010466 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 bmse010466 _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 bmse010466 2 3 '1D 13C' 2 $sample_2 bmse010466 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 ? ? bmse010466 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 C5 C 13 20.43 ? ? 1 ? ? ? A4AcMe ? bmse010466 2 2 1 1 1 C4 C 13 20.61 ? ? 1 ? ? ? AGAcMe ? bmse010466 2 3 1 1 1 C3 C 13 20.65 ? ? 1 ? ? ? CGAcMe ? bmse010466 2 4 1 1 1 C1 C 13 20.78 ? ? 1 ? ? ? BGAcMe ? bmse010466 2 5 1 1 1 C2 C 13 20.78 ? ? 1 ? ? ? DGAcMe ? bmse010466 2 6 1 1 1 C6 C 13 56.39 ? ? 4 ? ? ? OMe ? bmse010466 2 7 1 1 1 C7 C 13 56.31 ? ? 4 ? ? ? OMe ? bmse010466 2 8 1 1 1 C8 C 13 56.17 ? ? 4 ? ? ? OMe ? bmse010466 2 9 1 1 1 C9 C 13 56.15 ? ? 4 ? ? ? OMe ? bmse010466 2 10 1 1 1 C39 C 13 51.04 ? ? 1 ? ? ? CB ? bmse010466 2 11 1 1 1 C28 C 13 63.52 ? ? 1 ? ? ? G ? bmse010466 2 12 1 1 1 C20 C 13 65.36 ? ? 1 ? ? ? BG ? bmse010466 2 13 1 1 1 C11 C 13 65.48 ? ? 1 ? ? ? DG ? bmse010466 2 14 1 1 1 C27 C 13 65.84 ? ? 1 ? ? ? CG ? bmse010466 2 15 1 1 1 C49 C 13 80.73 ? ? 1 ? ? ? A ? bmse010466 2 16 1 1 1 C47 C 13 81.63 ? ? 1 ? ? ? B ? bmse010466 2 17 1 1 1 C48 C 13 88.61 ? ? 1 ? ? ? CA ? bmse010466 2 18 1 1 1 C23 C 13 111.17 ? ? 1 ? ? ? B2 ? bmse010466 2 19 1 1 1 C25 C 13 111.36 ? ? 1 ? ? ? C2 ? bmse010466 2 20 1 1 1 C24 C 13 112.02 ? ? 1 ? ? ? D2 ? bmse010466 2 21 1 1 1 C26 C 13 112.69 ? ? 1 ? ? ? A2 ? bmse010466 2 22 1 1 1 C22 C 13 116.24 ? ? 1 ? ? ? D6 ? bmse010466 2 23 1 1 1 C19 C 13 117.29 ? ? 1 ? ? ? C5 ? bmse010466 2 24 1 1 1 C15 C 13 119.11 ? ? 1 ? ? ? C6 ? bmse010466 2 25 1 1 1 C17 C 13 119.11 ? ? 1 ? ? ? B5 ? bmse010466 2 26 1 1 1 C16 C 13 120.45 ? ? 1 ? ? ? A6 ? bmse010466 2 27 1 1 1 C14 C 13 120.46 ? ? 1 ? ? ? B6 ? bmse010466 2 28 1 1 1 C13 C 13 122.13 ? ? 1 ? ? ? DB ? bmse010466 2 29 1 1 1 C10 C 13 123.10 ? ? 1 ? ? ? BB ? bmse010466 2 30 1 1 1 C18 C 13 123.24 ? ? 1 ? ? ? A5 ? bmse010466 2 31 1 1 1 C38 C 13 128.99 ? ? 1 ? ? ? D5 ? bmse010466 2 32 1 1 1 C35 C 13 131.41 ? ? 1 ? ? ? D1 ? bmse010466 2 33 1 1 1 C34 C 13 132.23 ? ? 1 ? ? ? B1 ? bmse010466 2 34 1 1 1 C12 C 13 134.20 ? ? 1 ? ? ? BA ? bmse010466 2 35 1 1 1 C13 C 13 134.69 ? ? 1 ? ? ? DA ? bmse010466 2 36 1 1 1 C36 C 13 135.94 ? ? 1 ? ? ? C1 ? bmse010466 2 37 1 1 1 C37 C 13 137.49 ? ? 1 ? ? ? A1 ? bmse010466 2 38 1 1 1 C40 C 13 140.56 ? ? 1 ? ? ? A4 ? bmse010466 2 39 1 1 1 C46 C 13 145.32 ? ? 1 ? ? ? D3 ? bmse010466 2 40 1 1 1 C42 C 13 147.96 ? ? 1 ? ? ? C4 ? bmse010466 2 41 1 1 1 C42 C 13 148.56 ? ? 1 ? ? ? B4 ? bmse010466 2 42 1 1 1 C50 C 13 149.22 ? ? 1 ? ? ? D4 ? bmse010466 2 43 1 1 1 C45 C 13 151.33 ? ? 1 ? ? ? C3 ? bmse010466 2 44 1 1 1 C43 C 13 151.82 ? ? 1 ? ? ? B3 ? bmse010466 2 45 1 1 1 C44 C 13 152.05 ? ? 1 ? ? ? A3 ? bmse010466 2 46 1 1 1 C33 C 13 168.84 ? ? 1 ? ? ? A4AcC=O ? bmse010466 2 47 1 1 1 C29 C 13 170.74 ? ? 1 ? ? ? BGAcC=O ? bmse010466 2 48 1 1 1 C30 C 13 170.74 ? ? 1 ? ? ? DGAcC=O ? bmse010466 2 49 1 1 1 C32 C 13 170.76 ? ? 1 ? ? ? AGAcC=O ? bmse010466 2 50 1 1 1 C31 C 13 170.90 ? ? 1 ? ? ? CGAcC=O ? bmse010466 2 51 1 1 1 H121 H 1 5.62 ? ? 1 ? ? ? AA ? bmse010466 2 52 1 1 1 H119 H 1 4.88 ? ? 1 ? ? ? AB ? bmse010466 2 53 1 1 1 H116 H 1 4.46 ? ? 2 ? ? ? AG1 ? bmse010466 2 54 1 1 1 H117 H 1 4.53 ? ? 2 ? ? ? AG2 ? bmse010466 2 55 1 1 1 H120 H 1 5.49 ? ? 1 ? ? ? CA ? bmse010466 2 56 1 1 1 H95 H 1 3.72 ? ? 1 ? ? ? CB ? bmse010466 2 57 1 1 1 H114 H 1 4.28 ? ? 2 ? ? ? CG1 ? bmse010466 2 58 1 1 1 H115 H 1 4.40 ? ? 2 ? ? ? CG2 ? bmse010466 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 6 bmse010466 2 1 7 bmse010466 2 1 8 bmse010466 2 1 9 bmse010466 2 2 53 bmse010466 2 2 54 bmse010466 2 3 57 bmse010466 2 3 58 bmse010466 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 bmse010466 _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 bmse010466 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 ? ? bmse010466 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 C5 C 13 20.32 ? ? 1 ? ? ? A4AcMe ? bmse010466 3 2 1 1 1 C4 C 13 20.42 ? ? 1 ? ? ? AGAcMe ? bmse010466 3 3 1 1 1 C3 C 13 20.48 ? ? 1 ? ? ? CGAcMe ? bmse010466 3 4 1 1 1 C1 C 13 20.70 ? ? 1 ? ? ? BGAcMe ? bmse010466 3 5 1 1 1 C2 C 13 20.70 ? ? 1 ? ? ? DGAcMe ? bmse010466 3 6 1 1 1 C39 C 13 49.16 ? ? 1 ? ? ? CB ? bmse010466 3 7 1 1 1 C28 C 13 62.38 ? ? 1 ? ? ? G ? bmse010466 3 8 1 1 1 C20 C 13 64.40 ? ? 1 ? ? ? BG ? bmse010466 3 9 1 1 1 C11 C 13 64.49 ? ? 1 ? ? ? DG ? bmse010466 3 10 1 1 1 C27 C 13 68.42 ? ? 1 ? ? ? CG ? bmse010466 3 11 1 1 1 C49 C 13 78.62 ? ? 1 ? ? ? A ? bmse010466 3 12 1 1 1 C47 C 13 79.49 ? ? 1 ? ? ? B ? bmse010466 3 13 1 1 1 C48 C 13 87.25 ? ? 1 ? ? ? CA ? bmse010466 3 14 1 1 1 C23 C 13 110.20 ? ? 1 ? ? ? B2 ? bmse010466 3 15 1 1 1 C25 C 13 110.74 ? ? 1 ? ? ? C2 ? bmse010466 3 16 1 1 1 C24 C 13 110.93 ? ? 1 ? ? ? D2 ? bmse010466 3 17 1 1 1 C26 C 13 111.89 ? ? 1 ? ? ? A2 ? bmse010466 3 18 1 1 1 C22 C 13 115.24 ? ? 1 ? ? ? D6 ? bmse010466 3 19 1 1 1 C19 C 13 115.76 ? ? 1 ? ? ? C5 ? bmse010466 3 20 1 1 1 C15 C 13 118.35 ? ? 1 ? ? ? C6 ? bmse010466 3 21 1 1 1 C17 C 13 117.00 ? ? 1 ? ? ? B5 ? bmse010466 3 22 1 1 1 C16 C 13 119.43 ? ? 1 ? ? ? A6 ? bmse010466 3 23 1 1 1 C14 C 13 119.49 ? ? 1 ? ? ? B6 ? bmse010466 3 24 1 1 1 C13 C 13 121.31 ? ? 1 ? ? ? DB ? bmse010466 3 25 1 1 1 C10 C 13 122.18 ? ? 1 ? ? ? BB ? bmse010466 3 26 1 1 1 C18 C 13 122.38 ? ? 1 ? ? ? A5 ? bmse010466 3 27 1 1 1 C38 C 13 127.93 ? ? 1 ? ? ? D5 ? bmse010466 3 28 1 1 1 C35 C 13 129.99 ? ? 1 ? ? ? D1 ? bmse010466 3 29 1 1 1 C34 C 13 130.48 ? ? 1 ? ? ? B1 ? bmse010466 3 30 1 1 1 C12 C 13 133.00 ? ? 1 ? ? ? BA ? bmse010466 3 31 1 1 1 C13 C 13 133.50 ? ? 1 ? ? ? DA ? bmse010466 3 32 1 1 1 C36 C 13 134.13 ? ? 1 ? ? ? C1 ? bmse010466 3 33 1 1 1 C37 C 13 136.18 ? ? 1 ? ? ? A1 ? bmse010466 3 34 1 1 1 C40 C 13 138.88 ? ? 1 ? ? ? A4 ? bmse010466 3 35 1 1 1 C46 C 13 143.83 ? ? 1 ? ? ? D3 ? bmse010466 3 36 1 1 1 C42 C 13 146.31 ? ? 1 ? ? ? C4 ? bmse010466 3 37 1 1 1 C42 C 13 146.95 ? ? 1 ? ? ? B4 ? bmse010466 3 38 1 1 1 C50 C 13 147.51 ? ? 1 ? ? ? D4 ? bmse010466 3 39 1 1 1 C45 C 13 149.63 ? ? 1 ? ? ? C3 ? bmse010466 3 40 1 1 1 C43 C 13 150.07 ? ? 1 ? ? ? B3 ? bmse010466 3 41 1 1 1 C44 C 13 150.44 ? ? 1 ? ? ? A3 ? bmse010466 3 42 1 1 1 C33 C 13 168.33 ? ? 1 ? ? ? A4AcC=O ? bmse010466 3 43 1 1 1 C29 C 13 170.12 ? ? 1 ? ? ? BGAcC=O ? bmse010466 3 44 1 1 1 C30 C 13 170.12 ? ? 1 ? ? ? DGAcC=O ? bmse010466 3 45 1 1 1 C32 C 13 170.12 ? ? 1 ? ? ? AGAcC=O ? bmse010466 3 46 1 1 1 C31 C 13 170.23 ? ? 1 ? ? ? CGAcC=O ? bmse010466 3 stop_ save_