data_bmse010196 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010196 _Entry.Title lignin_cw_compound_289 _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2011-07-19 _Entry.Last_release_date 2013-04-05 _Entry.Original_release_date 2011-07-19 _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/BMSE010196 _Entry.Details ? _Entry.BMRB_internal_directory_name lignin_cw_compound_289 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 Sally Ralph ? ? bmse010196 2 John Ralph ? ? bmse010196 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 bmse010196 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010196 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 120 bmse010196 '1H chemical shifts' 144 bmse010196 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 . . 2011-07-19 2009-05-26 original Author 'Original spectra from USDA' bmse010196 2 . . 2011-09-07 2009-05-26 update BMRB 'Ensured correct reference IDs' bmse010196 3 . . 2011-09-09 2009-05-26 update BMRB 'Brought up to date with latest Dictionary' bmse010196 4 . . 2011-12-14 2009-05-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse010196 5 . . 2011-12-16 2009-05-26 update BMRB 'Standardized solvent' bmse010196 6 . . 2012-02-24 2009-05-26 update BMRB 'Set Raw_data_flag to no, since there are no raw data' bmse010196 7 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010196 8 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010196 9 . . 2018-07-10 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse010196 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010196 _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. ? bmse010196 1 2 John Ralph ? ? ? bmse010196 1 3 Larry Landucci ? L. ? bmse010196 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010196 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_289 _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_289 1 $lignin_cw_compound_289 yes native no no ? ? ? bmse010196 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lignin_cw_compound_289 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_289 _Entity.Entry_ID bmse010196 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name lignin_cw_compound_289 _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 bmse010196 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 bmse010196 _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_289 . n/a 'multiple natural sources' yes 'not applicable' n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010196 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 bmse010196 _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_289 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010196 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 bmse010196 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name lignin_cw_compound_289 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code InChI=1S/C40H48O14/c1-12-31(49-21(4)41)26-15-29(38(52-24(7)44)34(17-26)46-9)30-16-27(32(13-2)50-22(5)42)18-35(47-10)39(30)54-37-20-28(33(14-3)51-23(6)43)19-36(48-11)40(37)53-25(8)45/h15-20,31-33H,12-14H2,1-11H3/t31-,32-,33+/m1/s1 _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C40 H48 O14' _Chem_comp.Formula_weight 752.80072 _Chem_comp.Formula_mono_iso_wt_nat 752.3044062502 _Chem_comp.Formula_mono_iso_wt_13C 792.4385997622 _Chem_comp.Formula_mono_iso_wt_15N 752.3044062502 _Chem_comp.Formula_mono_iso_wt_13C_15N 792.4385997622 _Chem_comp.Image_file_name bmse010196.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmse010196.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details Trimers _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Unnamed synonym bmse010196 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/C40H48O14/c1-12-31(49-21(4)41)26-15-29(38(52-24(7)44)34(17-26)46-9)30-16-27(32(13-2)50-22(5)42)18-35(47-10)39(30)54-37-20-28(33(14-3)51-23(6)43)19-36(48-11)40(37)53-25(8)45/h15-20,31-33H,12-14H2,1-11H3 ; INCHI na na bmse010196 1 InChI=1S/C40H48O14/c1-12-31(49-21(4)41)26-15-29(38(52-24(7)44)34(17-26)46-9)30-16-27(32(13-2)50-22(5)42)18-35(47-10)39(30)54-37-20-28(33(14-3)51-23(6)43)19-36(48-11)40(37)53-25(8)45/h15-20,31-33H,12-14H2,1-11H3/t31-,32-,33+/m1/s1 INCHI ALATIS 3.003 bmse010196 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 'To be defined' Beilstein bmse010196 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical ; CCC(C1=CC(=C(C(=C1)OC)OC(C)=O)C2=C(C(=CC(=C2)C(CC)OC(C)=O)OC)OC3=CC(=CC(=C3OC(C)=O)OC)C(CC)OC(C)=O)OC(C)=O ; bmse010196 1 Isomeric ; CCC(C1=CC(=C(C(=C1)OC)OC(C)=O)C2=C(C(=CC(=C2)C(CC)OC(C)=O)OC)OC3=CC(=CC(=C3OC(C)=O)OC)C(CC)OC(C)=O)OC(C)=O ; bmse010196 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 G C ? ? ? ? 205.7184 278.0000 ? ? ? 1 bmse010196 1 C2 G C ? ? ? ? 427.4208 118.0000 ? ? ? 2 bmse010196 1 C3 G C ? ? ? ? 233.4304 38.0000 ? ? ? 3 bmse010196 1 C4 BAAcMe C ? ? ? ? 233.4304 358.0000 ? ? ? 4 bmse010196 1 C5 AAAcMe C ? ? ? ? 399.7088 38.0000 ? ? ? 5 bmse010196 1 C6 CAAcMe C ? ? ? ? 150.2912 22.0000 ? ? ? 6 bmse010196 1 C7 B4AcMe C ? ? ? ? 427.4208 214.0000 ? ? ? 7 bmse010196 1 C8 C4AcMe C ? ? ? ? 178.0064 262.0000 ? ? ? 8 bmse010196 1 C9 OMe C ? ? ? ? 371.9936 310.0000 ? ? ? 9 bmse010196 1 C10 OMe C ? ? ? ? 261.1424 86.0000 ? ? ? 10 bmse010196 1 C11 OMe C ? ? ? ? 122.5792 166.0000 ? ? ? 11 bmse010196 1 C12 BB C ? ? ? ? 233.4304 262.0000 ? ? ? 12 bmse010196 1 C13 B C ? ? ? ? 399.7088 134.0000 ? ? ? 13 bmse010196 1 C14 B C ? ? ? ? 233.4304 70.0000 ? ? ? 14 bmse010196 1 C15 B6 C ? ? ? ? 288.8576 230.0000 ? ? ? 15 bmse010196 1 C16 A6 C ? ? ? ? 344.2816 166.0000 ? ? ? 16 bmse010196 1 C17 B2 C ? ? ? ? 316.5696 278.0000 ? ? ? 17 bmse010196 1 C18 A2 C ? ? ? ? 316.5696 118.0000 ? ? ? 18 bmse010196 1 C19 C2 C ? ? ? ? 178.0064 134.0000 ? ? ? 19 bmse010196 1 C20 C6 C ? ? ? ? 233.4304 134.0000 ? ? ? 20 bmse010196 1 C21 BAAcC=O C ? ? ? ? 233.4304 326.0000 ? ? ? 21 bmse010196 1 C22 AAAcC=O C ? ? ? ? 399.7088 70.0000 ? ? ? 22 bmse010196 1 C23 CAAcC=O C ? ? ? ? 178.0064 38.0000 ? ? ? 23 bmse010196 1 C24 B4AcC=O C ? ? ? ? 399.7088 230.0000 ? ? ? 24 bmse010196 1 C25 C4AcC=O C ? ? ? ? 178.0064 230.0000 ? ? ? 25 bmse010196 1 C26 B1 C ? ? ? ? 288.8576 262.0000 ? ? ? 26 bmse010196 1 C27 A1 C ? ? ? ? 344.2816 134.0000 ? ? ? 27 bmse010196 1 C28 C1 C ? ? ? ? 205.7184 118.0000 ? ? ? 28 bmse010196 1 C29 B5 C ? ? ? ? 316.5696 214.0000 ? ? ? 29 bmse010196 1 C30 A5 C ? ? ? ? 316.5696 182.0000 ? ? ? 30 bmse010196 1 C31 A C ? ? ? ? 261.1424 278.0000 ? ? ? 31 bmse010196 1 C32 A C ? ? ? ? 371.9936 118.0000 ? ? ? 32 bmse010196 1 C33 A C ? ? ? ? 205.7184 86.0000 ? ? ? 33 bmse010196 1 C34 B3 C ? ? ? ? 344.2816 262.0000 ? ? ? 34 bmse010196 1 C35 A3 C ? ? ? ? 288.8576 134.0000 ? ? ? 35 bmse010196 1 C36 C3 C ? ? ? ? 178.0064 166.0000 ? ? ? 36 bmse010196 1 C37 C5 C ? ? ? ? 233.4304 166.0000 ? ? ? 37 bmse010196 1 C38 B4 C ? ? ? ? 344.2816 230.0000 ? ? ? 38 bmse010196 1 C39 A4 C ? ? ? ? 288.8576 166.0000 ? ? ? 39 bmse010196 1 C40 C4 C ? ? ? ? 205.7184 182.0000 ? ? ? 40 bmse010196 1 O41 ? O ? ? ? ? 205.7184 310.0000 ? ? ? 41 bmse010196 1 O42 ? O ? ? ? ? 427.4208 86.0000 ? ? ? 42 bmse010196 1 O43 ? O ? ? ? ? 205.7184 22.0000 ? ? ? 43 bmse010196 1 O44 ? O ? ? ? ? 399.7088 262.0000 ? ? ? 44 bmse010196 1 O45 ? O ? ? ? ? 150.2912 214.0000 ? ? ? 45 bmse010196 1 O46 ? O ? ? ? ? 371.9936 278.0000 ? ? ? 46 bmse010196 1 O47 ? O ? ? ? ? 261.1424 118.0000 ? ? ? 47 bmse010196 1 O48 ? O ? ? ? ? 150.2912 182.0000 ? ? ? 48 bmse010196 1 O49 ? O ? ? ? ? 261.1424 310.0000 ? ? ? 49 bmse010196 1 O50 ? O ? ? ? ? 371.9936 86.0000 ? ? ? 50 bmse010196 1 O51 ? O ? ? ? ? 178.0064 70.0000 ? ? ? 51 bmse010196 1 O52 ? O ? ? ? ? 371.9936 214.0000 ? ? ? 52 bmse010196 1 O53 ? O ? ? ? ? 205.7184 214.0000 ? ? ? 53 bmse010196 1 O54 ? O ? ? ? ? 261.1424 182.0000 ? ? ? 54 bmse010196 1 H55 ? H ? ? ? ? 215.6386 295.1818 ? ? ? 55 bmse010196 1 H56 ? H ? ? ? ? 188.5366 287.9202 ? ? ? 56 bmse010196 1 H57 ? H ? ? ? ? 195.7982 260.8182 ? ? ? 57 bmse010196 1 H58 G H ? ? ? ? 417.5006 100.8182 ? ? ? 58 bmse010196 1 H60 G H ? ? ? ? 444.6026 108.0798 ? ? ? 59 bmse010196 1 H59 G H ? ? ? ? 437.3410 135.1818 ? ? ? 60 bmse010196 1 H61 G H ? ? ? ? 213.5904 38.0000 ? ? ? 61 bmse010196 1 H62 G H ? ? ? ? 233.4304 18.1600 ? ? ? 62 bmse010196 1 H63 G H ? ? ? ? 253.2704 38.0000 ? ? ? 63 bmse010196 1 H65 AcMeBA H ? ? ? ? 253.2704 358.0000 ? ? ? 64 bmse010196 1 H64 AcMeBA H ? ? ? ? 233.4304 377.8400 ? ? ? 65 bmse010196 1 H66 AcMeBA H ? ? ? ? 213.5904 358.0000 ? ? ? 66 bmse010196 1 H69 AcMeAA H ? ? ? ? 379.8688 38.0000 ? ? ? 67 bmse010196 1 H68 AcMeAA H ? ? ? ? 399.7088 18.1600 ? ? ? 68 bmse010196 1 H67 AcMeAA H ? ? ? ? 419.5488 38.0000 ? ? ? 69 bmse010196 1 H71 AcMeCA H ? ? ? ? 140.3718 39.1823 ? ? ? 70 bmse010196 1 H70 AcMeCA H ? ? ? ? 133.1089 12.0806 ? ? ? 71 bmse010196 1 H72 AcMeCA H ? ? ? ? 160.2106 4.8177 ? ? ? 72 bmse010196 1 H75 AcMeB4 H ? ? ? ? 417.5006 196.8182 ? ? ? 73 bmse010196 1 H74 AcMeB4 H ? ? ? ? 444.6026 204.0798 ? ? ? 74 bmse010196 1 H73 AcMeB4 H ? ? ? ? 437.3410 231.1818 ? ? ? 75 bmse010196 1 H77 AcMeC4 H ? ? ? ? 197.8464 262.0000 ? ? ? 76 bmse010196 1 H76 AcMeC4 H ? ? ? ? 178.0064 281.8400 ? ? ? 77 bmse010196 1 H78 AcMeC4 H ? ? ? ? 158.1664 262.0000 ? ? ? 78 bmse010196 1 H79 OMe H ? ? ? ? 391.8336 310.0000 ? ? ? 79 bmse010196 1 H80 OMe H ? ? ? ? 371.9936 329.8400 ? ? ? 80 bmse010196 1 H81 OMe H ? ? ? ? 352.1536 310.0000 ? ? ? 81 bmse010196 1 H83 OMe H ? ? ? ? 241.3024 86.0000 ? ? ? 82 bmse010196 1 H84 OMe H ? ? ? ? 261.1424 66.1600 ? ? ? 83 bmse010196 1 H82 OMe H ? ? ? ? 280.9824 86.0000 ? ? ? 84 bmse010196 1 H86 OMe H ? ? ? ? 112.6590 183.1818 ? ? ? 85 bmse010196 1 H87 OMe H ? ? ? ? 105.3974 156.0798 ? ? ? 86 bmse010196 1 H85 OMe H ? ? ? ? 132.4994 148.8182 ? ? ? 87 bmse010196 1 H88 BA H ? ? ? ? 220.6774 246.8017 ? ? ? 88 bmse010196 1 H89 BA H ? ? ? ? 246.1834 246.8017 ? ? ? 89 bmse010196 1 H90 AA H ? ? ? ? 412.4620 149.1981 ? ? ? 90 bmse010196 1 H91 AA H ? ? ? ? 386.9563 149.1987 ? ? ? 91 bmse010196 1 H92 CA H ? ? ? ? 252.9690 66.5547 ? ? ? 92 bmse010196 1 H93 CA H ? ? ? ? 240.2162 88.6434 ? ? ? 93 bmse010196 1 H94 B6 H ? ? ? ? 271.6756 220.0801 ? ? ? 94 bmse010196 1 H95 A6 H ? ? ? ? 361.4636 175.9199 ? ? ? 95 bmse010196 1 H96 B2 H ? ? ? ? 316.5696 297.8400 ? ? ? 96 bmse010196 1 H97 A2 H ? ? ? ? 316.5696 98.1600 ? ? ? 97 bmse010196 1 H98 C2 H ? ? ? ? 160.8244 124.0801 ? ? ? 98 bmse010196 1 H99 C6 H ? ? ? ? 250.6124 124.0801 ? ? ? 99 bmse010196 1 H100 ? H ? ? ? ? 243.9604 287.9199 ? ? ? 100 bmse010196 1 H101 ? H ? ? ? ? 354.8116 108.0801 ? ? ? 101 bmse010196 1 H102 ? H ? ? ? ? 188.5364 95.9199 ? ? ? 102 bmse010196 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 bmse010196 1 C2 C2 BMRB bmse010196 1 C3 C3 BMRB bmse010196 1 C4 C4 BMRB bmse010196 1 C5 C5 BMRB bmse010196 1 C6 C6 BMRB bmse010196 1 C7 C7 BMRB bmse010196 1 C8 C8 BMRB bmse010196 1 C9 C9 BMRB bmse010196 1 C10 C10 BMRB bmse010196 1 C11 C11 BMRB bmse010196 1 C12 C12 BMRB bmse010196 1 C13 C13 BMRB bmse010196 1 C14 C14 BMRB bmse010196 1 C15 C15 BMRB bmse010196 1 C16 C16 BMRB bmse010196 1 C17 C17 BMRB bmse010196 1 C18 C18 BMRB bmse010196 1 C19 C19 BMRB bmse010196 1 C20 C20 BMRB bmse010196 1 C21 C21 BMRB bmse010196 1 C22 C22 BMRB bmse010196 1 C23 C23 BMRB bmse010196 1 C24 C24 BMRB bmse010196 1 C25 C25 BMRB bmse010196 1 C26 C26 BMRB bmse010196 1 C27 C27 BMRB bmse010196 1 C28 C28 BMRB bmse010196 1 C29 C29 BMRB bmse010196 1 C30 C30 BMRB bmse010196 1 C31 C31 BMRB bmse010196 1 C32 C32 BMRB bmse010196 1 C33 C33 BMRB bmse010196 1 C34 C34 BMRB bmse010196 1 C35 C35 BMRB bmse010196 1 C36 C36 BMRB bmse010196 1 C37 C37 BMRB bmse010196 1 C38 C38 BMRB bmse010196 1 C39 C39 BMRB bmse010196 1 C40 C40 BMRB bmse010196 1 O41 O41 BMRB bmse010196 1 O42 O42 BMRB bmse010196 1 O43 O43 BMRB bmse010196 1 O44 O44 BMRB bmse010196 1 O45 O45 BMRB bmse010196 1 O46 O46 BMRB bmse010196 1 O47 O47 BMRB bmse010196 1 O48 O48 BMRB bmse010196 1 O49 O49 BMRB bmse010196 1 O50 O50 BMRB bmse010196 1 O51 O51 BMRB bmse010196 1 O52 O52 BMRB bmse010196 1 O53 O53 BMRB bmse010196 1 O54 O54 BMRB bmse010196 1 H55 H55 BMRB bmse010196 1 H56 H56 BMRB bmse010196 1 H57 H57 BMRB bmse010196 1 H58 H58 BMRB bmse010196 1 H60 H59 BMRB bmse010196 1 H59 H60 BMRB bmse010196 1 H61 H61 BMRB bmse010196 1 H62 H62 BMRB bmse010196 1 H63 H63 BMRB bmse010196 1 H65 H64 BMRB bmse010196 1 H64 H65 BMRB bmse010196 1 H66 H66 BMRB bmse010196 1 H69 H67 BMRB bmse010196 1 H68 H68 BMRB bmse010196 1 H67 H69 BMRB bmse010196 1 H71 H70 BMRB bmse010196 1 H70 H71 BMRB bmse010196 1 H72 H72 BMRB bmse010196 1 H75 H73 BMRB bmse010196 1 H74 H74 BMRB bmse010196 1 H73 H75 BMRB bmse010196 1 H77 H76 BMRB bmse010196 1 H76 H77 BMRB bmse010196 1 H78 H78 BMRB bmse010196 1 H79 H79 BMRB bmse010196 1 H80 H80 BMRB bmse010196 1 H81 H81 BMRB bmse010196 1 H83 H82 BMRB bmse010196 1 H84 H83 BMRB bmse010196 1 H82 H84 BMRB bmse010196 1 H86 H85 BMRB bmse010196 1 H87 H86 BMRB bmse010196 1 H85 H87 BMRB bmse010196 1 H88 H88 BMRB bmse010196 1 H89 H89 BMRB bmse010196 1 H90 H90 BMRB bmse010196 1 H91 H91 BMRB bmse010196 1 H92 H92 BMRB bmse010196 1 H93 H93 BMRB bmse010196 1 H94 H94 BMRB bmse010196 1 H95 H95 BMRB bmse010196 1 H96 H96 BMRB bmse010196 1 H97 H97 BMRB bmse010196 1 H98 H98 BMRB bmse010196 1 H99 H99 BMRB bmse010196 1 H100 H100 BMRB bmse010196 1 H101 H101 BMRB bmse010196 1 H102 H102 BMRB bmse010196 1 C1 C1 ALATIS bmse010196 1 C2 C2 ALATIS bmse010196 1 C3 C3 ALATIS bmse010196 1 C4 C4 ALATIS bmse010196 1 C5 C5 ALATIS bmse010196 1 C6 C6 ALATIS bmse010196 1 C7 C7 ALATIS bmse010196 1 C8 C8 ALATIS bmse010196 1 C9 C9 ALATIS bmse010196 1 C10 C10 ALATIS bmse010196 1 C11 C11 ALATIS bmse010196 1 C12 C12 ALATIS bmse010196 1 C13 C13 ALATIS bmse010196 1 C14 C14 ALATIS bmse010196 1 C15 C15 ALATIS bmse010196 1 C16 C16 ALATIS bmse010196 1 C17 C17 ALATIS bmse010196 1 C18 C18 ALATIS bmse010196 1 C19 C19 ALATIS bmse010196 1 C20 C20 ALATIS bmse010196 1 C21 C21 ALATIS bmse010196 1 C22 C22 ALATIS bmse010196 1 C23 C23 ALATIS bmse010196 1 C24 C24 ALATIS bmse010196 1 C25 C25 ALATIS bmse010196 1 C26 C26 ALATIS bmse010196 1 C27 C27 ALATIS bmse010196 1 C28 C28 ALATIS bmse010196 1 C29 C29 ALATIS bmse010196 1 C30 C30 ALATIS bmse010196 1 C31 C31 ALATIS bmse010196 1 C32 C32 ALATIS bmse010196 1 C33 C33 ALATIS bmse010196 1 C34 C34 ALATIS bmse010196 1 C35 C35 ALATIS bmse010196 1 C36 C36 ALATIS bmse010196 1 C37 C37 ALATIS bmse010196 1 C38 C38 ALATIS bmse010196 1 C39 C39 ALATIS bmse010196 1 C40 C40 ALATIS bmse010196 1 O41 O41 ALATIS bmse010196 1 O42 O42 ALATIS bmse010196 1 O43 O43 ALATIS bmse010196 1 O44 O44 ALATIS bmse010196 1 O45 O45 ALATIS bmse010196 1 O46 O46 ALATIS bmse010196 1 O47 O47 ALATIS bmse010196 1 O48 O48 ALATIS bmse010196 1 O49 O49 ALATIS bmse010196 1 O50 O50 ALATIS bmse010196 1 O51 O51 ALATIS bmse010196 1 O52 O52 ALATIS bmse010196 1 O53 O53 ALATIS bmse010196 1 O54 O54 ALATIS bmse010196 1 H55 H55 ALATIS bmse010196 1 H56 H56 ALATIS bmse010196 1 H57 H57 ALATIS bmse010196 1 H58 H58 ALATIS bmse010196 1 H60 H60 ALATIS bmse010196 1 H59 H59 ALATIS bmse010196 1 H61 H61 ALATIS bmse010196 1 H62 H62 ALATIS bmse010196 1 H63 H63 ALATIS bmse010196 1 H65 H65 ALATIS bmse010196 1 H64 H64 ALATIS bmse010196 1 H66 H66 ALATIS bmse010196 1 H69 H69 ALATIS bmse010196 1 H68 H68 ALATIS bmse010196 1 H67 H67 ALATIS bmse010196 1 H71 H71 ALATIS bmse010196 1 H70 H70 ALATIS bmse010196 1 H72 H72 ALATIS bmse010196 1 H75 H75 ALATIS bmse010196 1 H74 H74 ALATIS bmse010196 1 H73 H73 ALATIS bmse010196 1 H77 H77 ALATIS bmse010196 1 H76 H76 ALATIS bmse010196 1 H78 H78 ALATIS bmse010196 1 H79 H79 ALATIS bmse010196 1 H80 H80 ALATIS bmse010196 1 H81 H81 ALATIS bmse010196 1 H83 H83 ALATIS bmse010196 1 H84 H84 ALATIS bmse010196 1 H82 H82 ALATIS bmse010196 1 H86 H86 ALATIS bmse010196 1 H87 H87 ALATIS bmse010196 1 H85 H85 ALATIS bmse010196 1 H88 H88 ALATIS bmse010196 1 H89 H89 ALATIS bmse010196 1 H90 H90 ALATIS bmse010196 1 H91 H91 ALATIS bmse010196 1 H92 H92 ALATIS bmse010196 1 H93 H93 ALATIS bmse010196 1 H94 H94 ALATIS bmse010196 1 H95 H95 ALATIS bmse010196 1 H96 H96 ALATIS bmse010196 1 H97 H97 ALATIS bmse010196 1 H98 H98 ALATIS bmse010196 1 H99 H99 ALATIS bmse010196 1 H100 H100 ALATIS bmse010196 1 H101 H101 ALATIS bmse010196 1 H102 H102 ALATIS bmse010196 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 C12 ? bmse010196 1 2 covalent SING C2 C13 ? bmse010196 1 3 covalent SING C3 C14 ? bmse010196 1 4 covalent SING C4 C21 ? bmse010196 1 5 covalent SING C5 C22 ? bmse010196 1 6 covalent SING C6 C23 ? bmse010196 1 7 covalent SING C7 C24 ? bmse010196 1 8 covalent SING C8 C25 ? bmse010196 1 9 covalent SING C9 O46 ? bmse010196 1 10 covalent SING C10 O47 ? bmse010196 1 11 covalent SING C11 O48 ? bmse010196 1 12 covalent SING C12 C31 ? bmse010196 1 13 covalent SING C13 C32 ? bmse010196 1 14 covalent SING C14 C33 ? bmse010196 1 15 covalent DOUB C15 C26 ? bmse010196 1 16 covalent SING C15 C29 ? bmse010196 1 17 covalent DOUB C16 C27 ? bmse010196 1 18 covalent SING C16 C30 ? bmse010196 1 19 covalent SING C17 C26 ? bmse010196 1 20 covalent DOUB C17 C34 ? bmse010196 1 21 covalent SING C18 C27 ? bmse010196 1 22 covalent DOUB C18 C35 ? bmse010196 1 23 covalent DOUB C19 C28 ? bmse010196 1 24 covalent SING C19 C36 ? bmse010196 1 25 covalent SING C20 C28 ? bmse010196 1 26 covalent DOUB C20 C37 ? bmse010196 1 27 covalent DOUB C21 O41 ? bmse010196 1 28 covalent SING C21 O49 ? bmse010196 1 29 covalent DOUB C22 O42 ? bmse010196 1 30 covalent SING C22 O50 ? bmse010196 1 31 covalent DOUB C23 O43 ? bmse010196 1 32 covalent SING C23 O51 ? bmse010196 1 33 covalent DOUB C24 O44 ? bmse010196 1 34 covalent SING C24 O52 ? bmse010196 1 35 covalent DOUB C25 O45 ? bmse010196 1 36 covalent SING C25 O53 ? bmse010196 1 37 covalent SING C26 C31 ? bmse010196 1 38 covalent SING C27 C32 ? bmse010196 1 39 covalent SING C28 C33 ? bmse010196 1 40 covalent SING C29 C30 ? bmse010196 1 41 covalent DOUB C29 C38 ? bmse010196 1 42 covalent DOUB C30 C39 ? bmse010196 1 43 covalent SING C31 O49 ? bmse010196 1 44 covalent SING C32 O50 ? bmse010196 1 45 covalent SING C33 O51 ? bmse010196 1 46 covalent SING C34 C38 ? bmse010196 1 47 covalent SING C34 O46 ? bmse010196 1 48 covalent SING C35 C39 ? bmse010196 1 49 covalent SING C35 O47 ? bmse010196 1 50 covalent DOUB C36 C40 ? bmse010196 1 51 covalent SING C36 O48 ? bmse010196 1 52 covalent SING C37 C40 ? bmse010196 1 53 covalent SING C37 O54 ? bmse010196 1 54 covalent SING C38 O52 ? bmse010196 1 55 covalent SING C39 O54 ? bmse010196 1 56 covalent SING C40 O53 ? bmse010196 1 57 covalent SING C1 H55 ? bmse010196 1 58 covalent SING C1 H56 ? bmse010196 1 59 covalent SING C1 H57 ? bmse010196 1 60 covalent SING C2 H58 ? bmse010196 1 61 covalent SING C2 H60 ? bmse010196 1 62 covalent SING C2 H59 ? bmse010196 1 63 covalent SING C3 H61 ? bmse010196 1 64 covalent SING C3 H62 ? bmse010196 1 65 covalent SING C3 H63 ? bmse010196 1 66 covalent SING C4 H65 ? bmse010196 1 67 covalent SING C4 H64 ? bmse010196 1 68 covalent SING C4 H66 ? bmse010196 1 69 covalent SING C5 H69 ? bmse010196 1 70 covalent SING C5 H68 ? bmse010196 1 71 covalent SING C5 H67 ? bmse010196 1 72 covalent SING C6 H71 ? bmse010196 1 73 covalent SING C6 H70 ? bmse010196 1 74 covalent SING C6 H72 ? bmse010196 1 75 covalent SING C7 H75 ? bmse010196 1 76 covalent SING C7 H74 ? bmse010196 1 77 covalent SING C7 H73 ? bmse010196 1 78 covalent SING C8 H77 ? bmse010196 1 79 covalent SING C8 H76 ? bmse010196 1 80 covalent SING C8 H78 ? bmse010196 1 81 covalent SING C9 H79 ? bmse010196 1 82 covalent SING C9 H80 ? bmse010196 1 83 covalent SING C9 H81 ? bmse010196 1 84 covalent SING C10 H83 ? bmse010196 1 85 covalent SING C10 H84 ? bmse010196 1 86 covalent SING C10 H82 ? bmse010196 1 87 covalent SING C11 H86 ? bmse010196 1 88 covalent SING C11 H87 ? bmse010196 1 89 covalent SING C11 H85 ? bmse010196 1 90 covalent SING C12 H88 ? bmse010196 1 91 covalent SING C12 H89 ? bmse010196 1 92 covalent SING C13 H90 ? bmse010196 1 93 covalent SING C13 H91 ? bmse010196 1 94 covalent SING C14 H92 ? bmse010196 1 95 covalent SING C14 H93 ? bmse010196 1 96 covalent SING C15 H94 ? bmse010196 1 97 covalent SING C16 H95 ? bmse010196 1 98 covalent SING C17 H96 ? bmse010196 1 99 covalent SING C18 H97 ? bmse010196 1 100 covalent SING C19 H98 ? bmse010196 1 101 covalent SING C20 H99 ? bmse010196 1 102 covalent SING C31 H100 ? bmse010196 1 103 covalent SING C32 H101 ? bmse010196 1 104 covalent SING C33 H102 ? bmse010196 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 289 'Compound Number' ? lignin_cw_compound_289 ? 'matching entry' ? bmse010196 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 bmse010196 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010196 _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 lignin_cw_compound_289 'natural abundance' 1 $lignin_cw_compound_289 ? Solute Saturated ? ? 1 ? 'Forest Products Laboratory' lignin_cw_compound_289 n/a bmse010196 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010196 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010196 _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 lignin_cw_compound_289 'natural abundance' 1 $lignin_cw_compound_289 ? Solute Saturated ? ? 1 ? 'Forest Products Laboratory' lignin_cw_compound_289 n/a bmse010196 2 2 acetone '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010196 2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010196 _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 lignin_cw_compound_289 'natural abundance' 1 $lignin_cw_compound_289 ? Solute Saturated ? ? 1 ? 'Forest Products Laboratory' lignin_cw_compound_289 n/a bmse010196 3 2 DMSO '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010196 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 bmse010196 _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 pH n/a ? pH bmse010196 1 temperature 297 ? K bmse010196 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010196 _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 ? ? bmse010196 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010196 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_250 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_250 _NMR_spectrometer.Entry_ID bmse010196 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model WM _NMR_spectrometer.Field_strength 250 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010196 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010196 1 2 '1D 13C' no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010196 1 3 '1D 1H' no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010196 1 4 '1D 13C' no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010196 1 5 '1D 1H' no ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010196 1 6 '1D 13C' no ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010196 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 bmse010196 _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 ? ? ? bmse010196 1 C 13 CDCl3 'solvent carbon' ppm 77.00 internal direct ? ? ? ? bmse010196 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 bmse010196 _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 ? ? ? bmse010196 2 C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010196 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 bmse010196 _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 ? ? ? bmse010196 3 C 13 DMSO-d6 'solvent methyl carbon' ppm 39.50 internal direct ? ? ? ? bmse010196 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 bmse010196 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse010196 1 2 '1D 13C' 1 $sample_1 bmse010196 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 ? ? bmse010196 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? 1 1 1 1 1 C1 C 13 9.79 ? ? 4 ? ? ? ? ? G ? bmse010196 1 2 ? 1 1 1 1 1 C2 C 13 9.85 ? ? 4 ? ? ? ? ? G ? bmse010196 1 3 ? 1 1 1 1 1 C3 C 13 9.90 ? ? 4 ? ? ? ? ? G ? bmse010196 1 4 ? 1 1 1 1 1 C8 C 13 20.21 ? ? 1 ? ? ? ? ? C4AcMe ? bmse010196 1 5 ? 1 1 1 1 1 C7 C 13 20.32 ? ? 1 ? ? ? ? ? B4AcMe ? bmse010196 1 6 ? 1 1 1 1 1 C5 C 13 21.12 ? ? 1 ? ? ? ? ? AAAcMe ? bmse010196 1 7 ? 1 1 1 1 1 C6 C 13 21.16 ? ? 1 ? ? ? ? ? CAAcMe ? bmse010196 1 8 ? 1 1 1 1 1 C4 C 13 21.22 ? ? 1 ? ? ? ? ? BAAcMe ? bmse010196 1 9 ? 1 1 1 1 1 C13 C 13 28.94 ? ? 4 ? ? ? ? ? B ? bmse010196 1 10 ? 1 1 1 1 1 C14 C 13 29.21 ? ? 4 ? ? ? ? ? B ? bmse010196 1 11 ? 1 1 1 1 1 C12 C 13 29.46 ? ? 1 ? ? ? ? ? BB ? bmse010196 1 12 ? 1 1 1 1 1 C9 C 13 56.00 ? ? 4 ? ? ? ? ? OMe ? bmse010196 1 13 ? 1 1 1 1 1 C10 C 13 56.00 ? ? 4 ? ? ? ? ? OMe ? bmse010196 1 14 ? 1 1 1 1 1 C11 C 13 56.07 ? ? 4 ? ? ? ? ? OMe ? bmse010196 1 15 ? 1 1 1 1 1 C31 C 13 76.83 ? ? 4 ? ? ? ? ? A ? bmse010196 1 16 ? 1 1 1 1 1 C32 C 13 76.88 ? ? 4 ? ? ? ? ? A ? bmse010196 1 17 ? 1 1 1 1 1 C33 C 13 76.88 ? ? 4 ? ? ? ? ? A ? bmse010196 1 18 ? 1 1 1 1 1 C19 C 13 103.60 ? ? 1 ? ? ? ? ? C2 ? bmse010196 1 19 ? 1 1 1 1 1 C20 C 13 105.82 ? ? 1 ? ? ? ? ? C6 ? bmse010196 1 20 ? 1 1 1 1 1 C18 C 13 110.40 ? ? 1 ? ? ? ? ? A2 ? bmse010196 1 21 ? 1 1 1 1 1 C17 C 13 110.70 ? ? 1 ? ? ? ? ? B2 ? bmse010196 1 22 ? 1 1 1 1 1 C15 C 13 120.30 ? ? 1 ? ? ? ? ? B6 ? bmse010196 1 23 ? 1 1 1 1 1 C16 C 13 120.78 ? ? 1 ? ? ? ? ? A6 ? bmse010196 1 24 ? 1 1 1 1 1 C40 C 13 128.02 ? ? 1 ? ? ? ? ? C4 ? bmse010196 1 25 ? 1 1 1 1 1 C30 C 13 130.86 ? ? 1 ? ? ? ? ? A5 ? bmse010196 1 26 ? 1 1 1 1 1 C29 C 13 131.77 ? ? 1 ? ? ? ? ? B5 ? bmse010196 1 27 ? 1 1 1 1 1 C39 C 13 136.95 ? ? 1 ? ? ? ? ? A4 ? bmse010196 1 28 ? 1 1 1 1 1 C26 C 13 137.84 ? ? 1 ? ? ? ? ? B1 ? bmse010196 1 29 ? 1 1 1 1 1 C27 C 13 138.16 ? ? 1 ? ? ? ? ? A1 ? bmse010196 1 30 ? 1 1 1 1 1 C28 C 13 138.16 ? ? 1 ? ? ? ? ? C1 ? bmse010196 1 31 ? 1 1 1 1 1 C38 C 13 140.05 ? ? 1 ? ? ? ? ? B4 ? bmse010196 1 32 ? 1 1 1 1 1 C37 C 13 150.42 ? ? 1 ? ? ? ? ? C5 ? bmse010196 1 33 ? 1 1 1 1 1 C35 C 13 151.11 ? ? 1 ? ? ? ? ? A3 ? bmse010196 1 34 ? 1 1 1 1 1 C34 C 13 152.20 ? ? 1 ? ? ? ? ? B3 ? bmse010196 1 35 ? 1 1 1 1 1 C36 C 13 152.20 ? ? 1 ? ? ? ? ? C3 ? bmse010196 1 36 ? 1 1 1 1 1 C25 C 13 167.92 ? ? 1 ? ? ? ? ? C4AcC=O ? bmse010196 1 37 ? 1 1 1 1 1 C24 C 13 168.77 ? ? 1 ? ? ? ? ? B4AcC=O ? bmse010196 1 38 ? 1 1 1 1 1 C22 C 13 170.30 ? ? 1 ? ? ? ? ? AAAcC=O ? bmse010196 1 39 ? 1 1 1 1 1 C23 C 13 170.40 ? ? 1 ? ? ? ? ? CAAcC=O ? bmse010196 1 40 ? 1 1 1 1 1 C21 C 13 170.40 ? ? 1 ? ? ? ? ? BAAcC=O ? bmse010196 1 41 ? 1 1 1 1 1 H58 H 1 0.72 ? ? 4 ? ? ? ? ? G ? bmse010196 1 42 ? 1 1 1 1 1 H60 H 1 0.72 ? ? 4 ? ? ? ? ? G ? bmse010196 1 43 ? 1 1 1 1 1 H59 H 1 0.72 ? ? 4 ? ? ? ? ? G ? bmse010196 1 44 ? 1 1 1 1 1 H61 H 1 0.79 ? ? 4 ? ? ? ? ? G ? bmse010196 1 45 ? 1 1 1 1 1 H62 H 1 0.79 ? ? 4 ? ? ? ? ? G ? bmse010196 1 46 ? 1 1 1 1 1 H63 H 1 0.79 ? ? 4 ? ? ? ? ? G ? bmse010196 1 47 ? 1 1 1 1 1 H79 H 1 0.89 ? ? 1 ? ? ? ? ? BG ? bmse010196 1 48 ? 1 1 1 1 1 H80 H 1 0.89 ? ? 1 ? ? ? ? ? BG ? bmse010196 1 49 ? 1 1 1 1 1 H81 H 1 0.89 ? ? 1 ? ? ? ? ? BG ? bmse010196 1 50 ? 1 1 1 1 1 H90 H 1 1.72 ? ? 1 ? ? ? ? ? B ? bmse010196 1 51 ? 1 1 1 1 1 H91 H 1 1.72 ? ? 1 ? ? ? ? ? B ? bmse010196 1 52 ? 1 1 1 1 1 H92 H 1 1.72 ? ? 1 ? ? ? ? ? B ? bmse010196 1 53 ? 1 1 1 1 1 H93 H 1 1.72 ? ? 1 ? ? ? ? ? B ? bmse010196 1 54 ? 1 1 1 1 1 H88 H 1 1.86 ? ? 1 ? ? ? ? ? BB ? bmse010196 1 55 ? 1 1 1 1 1 H89 H 1 1.86 ? ? 1 ? ? ? ? ? BB ? bmse010196 1 56 ? 1 1 1 1 1 H71 H 1 1.99 ? ? 1 ? ? ? ? ? AcMeCA ? bmse010196 1 57 ? 1 1 1 1 1 H70 H 1 1.99 ? ? 1 ? ? ? ? ? AcMeCA ? bmse010196 1 58 ? 1 1 1 1 1 H72 H 1 1.99 ? ? 1 ? ? ? ? ? AcMeCA ? bmse010196 1 59 ? 1 1 1 1 1 H69 H 1 2.07 ? ? 1 ? ? ? ? ? AcMeAA ? bmse010196 1 60 ? 1 1 1 1 1 H68 H 1 2.07 ? ? 1 ? ? ? ? ? AcMeAA ? bmse010196 1 61 ? 1 1 1 1 1 H67 H 1 2.07 ? ? 1 ? ? ? ? ? AcMeAA ? bmse010196 1 62 ? 1 1 1 1 1 H65 H 1 2.10 ? ? 1 ? ? ? ? ? AcMeBA ? bmse010196 1 63 ? 1 1 1 1 1 H64 H 1 2.10 ? ? 1 ? ? ? ? ? AcMeBA ? bmse010196 1 64 ? 1 1 1 1 1 H66 H 1 2.10 ? ? 1 ? ? ? ? ? AcMeBA ? bmse010196 1 65 ? 1 1 1 1 1 H75 H 1 2.16 ? ? 1 ? ? ? ? ? AcMeB4 ? bmse010196 1 66 ? 1 1 1 1 1 H74 H 1 2.16 ? ? 1 ? ? ? ? ? AcMeB4 ? bmse010196 1 67 ? 1 1 1 1 1 H73 H 1 2.16 ? ? 1 ? ? ? ? ? AcMeB4 ? bmse010196 1 68 ? 1 1 1 1 1 H77 H 1 2.21 ? ? 1 ? ? ? ? ? AcMeC4 ? bmse010196 1 69 ? 1 1 1 1 1 H76 H 1 2.21 ? ? 1 ? ? ? ? ? AcMeC4 ? bmse010196 1 70 ? 1 1 1 1 1 H78 H 1 2.21 ? ? 1 ? ? ? ? ? AcMeC4 ? bmse010196 1 71 ? 1 1 1 1 1 H79 H 1 3.71 ? ? 4 ? ? ? ? ? OMe ? bmse010196 1 72 ? 1 1 1 1 1 H80 H 1 3.71 ? ? 4 ? ? ? ? ? OMe ? bmse010196 1 73 ? 1 1 1 1 1 H81 H 1 3.71 ? ? 4 ? ? ? ? ? OMe ? bmse010196 1 74 ? 1 1 1 1 1 H83 H 1 3.74 ? ? 4 ? ? ? ? ? OMe ? bmse010196 1 75 ? 1 1 1 1 1 H84 H 1 3.74 ? ? 4 ? ? ? ? ? OMe ? bmse010196 1 76 ? 1 1 1 1 1 H82 H 1 3.74 ? ? 4 ? ? ? ? ? OMe ? bmse010196 1 77 ? 1 1 1 1 1 H86 H 1 3.79 ? ? 4 ? ? ? ? ? OMe ? bmse010196 1 78 ? 1 1 1 1 1 H87 H 1 3.79 ? ? 4 ? ? ? ? ? OMe ? bmse010196 1 79 ? 1 1 1 1 1 H85 H 1 3.79 ? ? 4 ? ? ? ? ? OMe ? bmse010196 1 80 ? 1 1 1 1 1 H92 H 1 5.45 ? ? 1 ? ? ? ? ? CA ? bmse010196 1 81 ? 1 1 1 1 1 H93 H 1 5.45 ? ? 1 ? ? ? ? ? CA ? bmse010196 1 82 ? 1 1 1 1 1 H90 H 1 5.54 ? ? 1 ? ? ? ? ? AA ? bmse010196 1 83 ? 1 1 1 1 1 H91 H 1 5.54 ? ? 1 ? ? ? ? ? AA ? bmse010196 1 84 ? 1 1 1 1 1 H88 H 1 5.63 ? ? 1 ? ? ? ? ? BA ? bmse010196 1 85 ? 1 1 1 1 1 H89 H 1 5.63 ? ? 1 ? ? ? ? ? BA ? bmse010196 1 86 ? 1 1 1 1 1 H99 H 1 6.13 ? ? 1 ? ? ? ? ? C6 ? bmse010196 1 87 ? 1 1 1 1 1 H98 H 1 6.46 ? ? 1 ? ? ? ? ? C2 ? bmse010196 1 88 ? 1 1 1 1 1 H94 H 1 6.82 ? ? 1 ? ? ? ? ? B6 ? bmse010196 1 89 ? 1 1 1 1 1 H95 H 1 6.76 ? ? 1 ? ? ? ? ? A6 ? bmse010196 1 90 ? 1 1 1 1 1 H97 H 1 6.81 ? ? 1 ? ? ? ? ? A2 ? bmse010196 1 91 ? 1 1 1 1 1 H96 H 1 6.87 ? ? 1 ? ? ? ? ? B2 ? bmse010196 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 bmse010196 1 1 2 bmse010196 1 1 3 bmse010196 1 2 9 bmse010196 1 2 10 bmse010196 1 3 12 bmse010196 1 3 13 bmse010196 1 3 14 bmse010196 1 4 15 bmse010196 1 4 16 bmse010196 1 4 17 bmse010196 1 5 41 bmse010196 1 5 42 bmse010196 1 5 43 bmse010196 1 5 44 bmse010196 1 5 45 bmse010196 1 5 46 bmse010196 1 6 71 bmse010196 1 6 72 bmse010196 1 6 73 bmse010196 1 6 74 bmse010196 1 6 75 bmse010196 1 6 76 bmse010196 1 6 77 bmse010196 1 6 78 bmse010196 1 6 79 bmse010196 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 bmse010196 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '1D 1H' 2 $sample_2 bmse010196 2 4 '1D 13C' 2 $sample_2 bmse010196 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 ? ? bmse010196 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? 1 1 1 1 1 C1 C 13 10.19 ? ? 1 ? ? ? ? ? G ? bmse010196 2 2 ? 1 1 1 1 1 C2 C 13 10.19 ? ? 1 ? ? ? ? ? G ? bmse010196 2 3 ? 1 1 1 1 1 C3 C 13 10.19 ? ? 1 ? ? ? ? ? G ? bmse010196 2 4 ? 1 1 1 1 1 C8 C 13 20.18 ? ? 1 ? ? ? ? ? C4AcMe ? bmse010196 2 5 ? 1 1 1 1 1 C7 C 13 20.18 ? ? 1 ? ? ? ? ? B4AcMe ? bmse010196 2 6 ? 1 1 1 1 1 C5 C 13 20.46 ? ? 1 ? ? ? ? ? AAAcMe ? bmse010196 2 7 ? 1 1 1 1 1 C6 C 13 21.25 ? ? 1 ? ? ? ? ? CAAcMe ? bmse010196 2 8 ? 1 1 1 1 1 C4 C 13 21.36 ? ? 1 ? ? ? ? ? BAAcMe ? bmse010196 2 9 ? 1 1 1 1 1 C13 C 13 29.77 ? ? 4 ? ? ? ? ? B ? bmse010196 2 10 ? 1 1 1 1 1 C14 C 13 29.97 ? ? 4 ? ? ? ? ? B ? bmse010196 2 11 ? 1 1 1 1 1 C12 C 13 30.18 ? ? 1 ? ? ? ? ? BB ? bmse010196 2 12 ? 1 1 1 1 1 C9 C 13 56.38 ? ? 4 ? ? ? ? ? OMe ? bmse010196 2 13 ? 1 1 1 1 1 C10 C 13 56.38 ? ? 4 ? ? ? ? ? OMe ? bmse010196 2 14 ? 1 1 1 1 1 C11 C 13 56.65 ? ? 4 ? ? ? ? ? OMe ? bmse010196 2 15 ? 1 1 1 1 1 C31 C 13 77.28 ? ? 1 ? ? ? ? ? A ? bmse010196 2 16 ? 1 1 1 1 1 C32 C 13 77.28 ? ? 1 ? ? ? ? ? A ? bmse010196 2 17 ? 1 1 1 1 1 C33 C 13 77.28 ? ? 1 ? ? ? ? ? A ? bmse010196 2 18 ? 1 1 1 1 1 C19 C 13 104.30 ? ? 1 ? ? ? ? ? C2 ? bmse010196 2 19 ? 1 1 1 1 1 C20 C 13 106.11 ? ? 1 ? ? ? ? ? C6 ? bmse010196 2 20 ? 1 1 1 1 1 C18 C 13 110.99 ? ? 1 ? ? ? ? ? A2 ? bmse010196 2 21 ? 1 1 1 1 1 C17 C 13 111.63 ? ? 1 ? ? ? ? ? B2 ? bmse010196 2 22 ? 1 1 1 1 1 C15 C 13 119.42 ? ? 1 ? ? ? ? ? B6 ? bmse010196 2 23 ? 1 1 1 1 1 C16 C 13 120.81 ? ? 1 ? ? ? ? ? A6 ? bmse010196 2 24 ? 1 1 1 1 1 C40 C 13 128.90 ? ? 1 ? ? ? ? ? C4 ? bmse010196 2 25 ? 1 1 1 1 1 C30 C 13 131.83 ? ? 1 ? ? ? ? ? A5 ? bmse010196 2 26 ? 1 1 1 1 1 C29 C 13 133.47 ? ? 1 ? ? ? ? ? B5 ? bmse010196 2 27 ? 1 1 1 1 1 C39 C 13 137.91 ? ? 1 ? ? ? ? ? A4 ? bmse010196 2 28 ? 1 1 1 1 1 C26 C 13 139.40 ? ? 1 ? ? ? ? ? B1 ? bmse010196 2 29 ? 1 1 1 1 1 C27 C 13 139.65 ? ? 1 ? ? ? ? ? A1 ? bmse010196 2 30 ? 1 1 1 1 1 C28 C 13 139.65 ? ? 1 ? ? ? ? ? C1 ? bmse010196 2 31 ? 1 1 1 1 1 C38 C 13 140.78 ? ? 1 ? ? ? ? ? B4 ? bmse010196 2 32 ? 1 1 1 1 1 C37 C 13 151.59 ? ? 1 ? ? ? ? ? C5 ? bmse010196 2 33 ? 1 1 1 1 1 C35 C 13 152.36 ? ? 1 ? ? ? ? ? A3 ? bmse010196 2 34 ? 1 1 1 1 1 C34 C 13 153.33 ? ? 1 ? ? ? ? ? B3 ? bmse010196 2 35 ? 1 1 1 1 1 C36 C 13 153.33 ? ? 1 ? ? ? ? ? C3 ? bmse010196 2 36 ? 1 1 1 1 1 C25 C 13 167.62 ? ? 1 ? ? ? ? ? C4AcC=O ? bmse010196 2 37 ? 1 1 1 1 1 C24 C 13 169.09 ? ? 1 ? ? ? ? ? B4AcC=O ? bmse010196 2 38 ? 1 1 1 1 1 C22 C 13 169.09 ? ? 1 ? ? ? ? ? AAAcC=O ? bmse010196 2 39 ? 1 1 1 1 1 C23 C 13 170.37 ? ? 1 ? ? ? ? ? CAAcC=O ? bmse010196 2 40 ? 1 1 1 1 1 C21 C 13 170.50 ? ? 1 ? ? ? ? ? BAAcC=O ? bmse010196 2 41 ? 1 1 1 1 1 H58 H 1 0.78 ? ? 4 ? ? ? ? ? G ? bmse010196 2 42 ? 1 1 1 1 1 H60 H 1 0.78 ? ? 4 ? ? ? ? ? G ? bmse010196 2 43 ? 1 1 1 1 1 H59 H 1 0.78 ? ? 4 ? ? ? ? ? G ? bmse010196 2 44 ? 1 1 1 1 1 H61 H 1 0.82 ? ? 4 ? ? ? ? ? G ? bmse010196 2 45 ? 1 1 1 1 1 H62 H 1 0.82 ? ? 4 ? ? ? ? ? G ? bmse010196 2 46 ? 1 1 1 1 1 H63 H 1 0.82 ? ? 4 ? ? ? ? ? G ? bmse010196 2 47 ? 1 1 1 1 1 H79 H 1 0.91 ? ? 1 ? ? ? ? ? BG ? bmse010196 2 48 ? 1 1 1 1 1 H80 H 1 0.91 ? ? 1 ? ? ? ? ? BG ? bmse010196 2 49 ? 1 1 1 1 1 H81 H 1 0.91 ? ? 1 ? ? ? ? ? BG ? bmse010196 2 50 ? 1 1 1 1 1 H90 H 1 1.73 ? ? 1 ? ? ? ? ? AB ? bmse010196 2 51 ? 1 1 1 1 1 H91 H 1 1.73 ? ? 1 ? ? ? ? ? AB ? bmse010196 2 52 ? 1 1 1 1 1 H92 H 1 1.73 ? ? 1 ? ? ? ? ? CB ? bmse010196 2 53 ? 1 1 1 1 1 H93 H 1 1.73 ? ? 1 ? ? ? ? ? CB ? bmse010196 2 54 ? 1 1 1 1 1 H88 H 1 1.88 ? ? 1 ? ? ? ? ? BB ? bmse010196 2 55 ? 1 1 1 1 1 H89 H 1 1.88 ? ? 1 ? ? ? ? ? BB ? bmse010196 2 56 ? 1 1 1 1 1 H71 H 1 1.95 ? ? 1 ? ? ? ? ? AcMeCA ? bmse010196 2 57 ? 1 1 1 1 1 H70 H 1 1.95 ? ? 1 ? ? ? ? ? AcMeCA ? bmse010196 2 58 ? 1 1 1 1 1 H72 H 1 1.95 ? ? 1 ? ? ? ? ? AcMeCA ? bmse010196 2 59 ? 1 1 1 1 1 H69 H 1 2.04 ? ? 1 ? ? ? ? ? AcMeAA ? bmse010196 2 60 ? 1 1 1 1 1 H68 H 1 2.04 ? ? 1 ? ? ? ? ? AcMeAA ? bmse010196 2 61 ? 1 1 1 1 1 H67 H 1 2.04 ? ? 1 ? ? ? ? ? AcMeAA ? bmse010196 2 62 ? 1 1 1 1 1 H65 H 1 2.05 ? ? 1 ? ? ? ? ? AcMeBA ? bmse010196 2 63 ? 1 1 1 1 1 H64 H 1 2.05 ? ? 1 ? ? ? ? ? AcMeBA ? bmse010196 2 64 ? 1 1 1 1 1 H66 H 1 2.05 ? ? 1 ? ? ? ? ? AcMeBA ? bmse010196 2 65 ? 1 1 1 1 1 H75 H 1 2.10 ? ? 1 ? ? ? ? ? AcMeB4 ? bmse010196 2 66 ? 1 1 1 1 1 H74 H 1 2.10 ? ? 1 ? ? ? ? ? AcMeB4 ? bmse010196 2 67 ? 1 1 1 1 1 H73 H 1 2.10 ? ? 1 ? ? ? ? ? AcMeB4 ? bmse010196 2 68 ? 1 1 1 1 1 H77 H 1 2.16 ? ? 1 ? ? ? ? ? AcMeC4 ? bmse010196 2 69 ? 1 1 1 1 1 H76 H 1 2.16 ? ? 1 ? ? ? ? ? AcMeC4 ? bmse010196 2 70 ? 1 1 1 1 1 H78 H 1 2.16 ? ? 1 ? ? ? ? ? AcMeC4 ? bmse010196 2 71 ? 1 1 1 1 1 H79 H 1 3.73 ? ? 4 ? ? ? ? ? OMe ? bmse010196 2 72 ? 1 1 1 1 1 H80 H 1 3.73 ? ? 4 ? ? ? ? ? OMe ? bmse010196 2 73 ? 1 1 1 1 1 H81 H 1 3.73 ? ? 4 ? ? ? ? ? OMe ? bmse010196 2 74 ? 1 1 1 1 1 H83 H 1 3.76 ? ? 4 ? ? ? ? ? OMe ? bmse010196 2 75 ? 1 1 1 1 1 H84 H 1 3.76 ? ? 4 ? ? ? ? ? OMe ? bmse010196 2 76 ? 1 1 1 1 1 H82 H 1 3.76 ? ? 4 ? ? ? ? ? OMe ? bmse010196 2 77 ? 1 1 1 1 1 H86 H 1 3.81 ? ? 4 ? ? ? ? ? OMe ? bmse010196 2 78 ? 1 1 1 1 1 H87 H 1 3.81 ? ? 4 ? ? ? ? ? OMe ? bmse010196 2 79 ? 1 1 1 1 1 H85 H 1 3.81 ? ? 4 ? ? ? ? ? OMe ? bmse010196 2 80 ? 1 1 1 1 1 H92 H 1 5.46 ? ? 1 ? ? ? ? ? CA ? bmse010196 2 81 ? 1 1 1 1 1 H93 H 1 5.46 ? ? 1 ? ? ? ? ? CA ? bmse010196 2 82 ? 1 1 1 1 1 H90 H 1 5.55 ? ? 1 ? ? ? ? ? AA ? bmse010196 2 83 ? 1 1 1 1 1 H91 H 1 5.55 ? ? 1 ? ? ? ? ? AA ? bmse010196 2 84 ? 1 1 1 1 1 H88 H 1 5.65 ? ? 1 ? ? ? ? ? BA ? bmse010196 2 85 ? 1 1 1 1 1 H89 H 1 5.65 ? ? 1 ? ? ? ? ? BA ? bmse010196 2 86 ? 1 1 1 1 1 H99 H 1 6.20 ? ? 1 ? ? ? ? ? C6 ? bmse010196 2 87 ? 1 1 1 1 1 H98 H 1 6.64 ? ? 1 ? ? ? ? ? C2 ? bmse010196 2 88 ? 1 1 1 1 1 H94 H 1 6.81 ? ? 1 ? ? ? ? ? B6 ? bmse010196 2 89 ? 1 1 1 1 1 H95 H 1 6.83 ? ? 1 ? ? ? ? ? A6 ? bmse010196 2 90 ? 1 1 1 1 1 H97 H 1 6.99 ? ? 1 ? ? ? ? ? A2 ? bmse010196 2 91 ? 1 1 1 1 1 H96 H 1 7.13 ? ? 1 ? ? ? ? ? B2 ? bmse010196 2 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 9 bmse010196 2 1 10 bmse010196 2 2 12 bmse010196 2 2 13 bmse010196 2 2 14 bmse010196 2 3 41 bmse010196 2 3 42 bmse010196 2 3 43 bmse010196 2 3 44 bmse010196 2 3 45 bmse010196 2 3 46 bmse010196 2 4 71 bmse010196 2 4 72 bmse010196 2 4 73 bmse010196 2 4 74 bmse010196 2 4 75 bmse010196 2 4 76 bmse010196 2 4 77 bmse010196 2 4 78 bmse010196 2 4 79 bmse010196 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 bmse010196 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 5 '1D 1H' 3 $sample_3 bmse010196 3 6 '1D 13C' 3 $sample_3 bmse010196 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 ? ? bmse010196 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? 1 1 1 1 1 C1 C 13 9.57 ? ? 1 ? ? ? ? ? G ? bmse010196 3 2 ? 1 1 1 1 1 C2 C 13 9.57 ? ? 1 ? ? ? ? ? G ? bmse010196 3 3 ? 1 1 1 1 1 C3 C 13 9.57 ? ? 1 ? ? ? ? ? G ? bmse010196 3 4 ? 1 1 1 1 1 C8 C 13 19.77 ? ? 1 ? ? ? ? ? C4AcMe ? bmse010196 3 5 ? 1 1 1 1 1 C7 C 13 19.88 ? ? 1 ? ? ? ? ? B4AcMe ? bmse010196 3 6 ? 1 1 1 1 1 C5 C 13 20.59 ? ? 1 ? ? ? ? ? AAAcMe ? bmse010196 3 7 ? 1 1 1 1 1 C6 C 13 20.68 ? ? 1 ? ? ? ? ? CAAcMe ? bmse010196 3 8 ? 1 1 1 1 1 C4 C 13 20.80 ? ? 1 ? ? ? ? ? BAAcMe ? bmse010196 3 9 ? 1 1 1 1 1 C13 C 13 28.50 ? ? 4 ? ? ? ? ? B ? bmse010196 3 10 ? 1 1 1 1 1 C14 C 13 28.68 ? ? 4 ? ? ? ? ? B ? bmse010196 3 11 ? 1 1 1 1 1 C12 C 13 28.84 ? ? 1 ? ? ? ? ? BB ? bmse010196 3 12 ? 1 1 1 1 1 C9 C 13 55.89 ? ? 1 ? ? ? ? ? OMe ? bmse010196 3 13 ? 1 1 1 1 1 C10 C 13 55.89 ? ? 1 ? ? ? ? ? OMe ? bmse010196 3 14 ? 1 1 1 1 1 C11 C 13 55.89 ? ? 1 ? ? ? ? ? OMe ? bmse010196 3 15 ? 1 1 1 1 1 C31 C 13 75.94 ? ? 1 ? ? ? ? ? A ? bmse010196 3 16 ? 1 1 1 1 1 C32 C 13 75.94 ? ? 1 ? ? ? ? ? A ? bmse010196 3 17 ? 1 1 1 1 1 C33 C 13 75.94 ? ? 1 ? ? ? ? ? A ? bmse010196 3 18 ? 1 1 1 1 1 C19 C 13 103.38 ? ? 1 ? ? ? ? ? C2 ? bmse010196 3 19 ? 1 1 1 1 1 C20 C 13 106.53 ? ? 1 ? ? ? ? ? C6 ? bmse010196 3 20 ? 1 1 1 1 1 C18 C 13 110.12 ? ? 1 ? ? ? ? ? A2 ? bmse010196 3 21 ? 1 1 1 1 1 C17 C 13 110.88 ? ? 1 ? ? ? ? ? B2 ? bmse010196 3 22 ? 1 1 1 1 1 C15 C 13 119.39 ? ? 1 ? ? ? ? ? B6 ? bmse010196 3 23 ? 1 1 1 1 1 C16 C 13 119.64 ? ? 1 ? ? ? ? ? A6 ? bmse010196 3 24 ? 1 1 1 1 1 C40 C 13 127.11 ? ? 1 ? ? ? ? ? C4 ? bmse010196 3 25 ? 1 1 1 1 1 C30 C 13 130.23 ? ? 1 ? ? ? ? ? A5 ? bmse010196 3 26 ? 1 1 1 1 1 C29 C 13 130.83 ? ? 1 ? ? ? ? ? B5 ? bmse010196 3 27 ? 1 1 1 1 1 C39 C 13 136.20 ? ? 1 ? ? ? ? ? A4 ? bmse010196 3 28 ? 1 1 1 1 1 C26 C 13 138.03 ? ? 1 ? ? ? ? ? B1 ? bmse010196 3 29 ? 1 1 1 1 1 C27 C 13 138.31 ? ? 1 ? ? ? ? ? A1 ? bmse010196 3 30 ? 1 1 1 1 1 C28 C 13 138.50 ? ? 1 ? ? ? ? ? C1 ? bmse010196 3 31 ? 1 1 1 1 1 C38 C 13 138.96 ? ? 1 ? ? ? ? ? B4 ? bmse010196 3 32 ? 1 1 1 1 1 C37 C 13 149.99 ? ? 1 ? ? ? ? ? C5 ? bmse010196 3 33 ? 1 1 1 1 1 C35 C 13 150.84 ? ? 1 ? ? ? ? ? A3 ? bmse010196 3 34 ? 1 1 1 1 1 C34 C 13 151.80 ? ? 1 ? ? ? ? ? B3 ? bmse010196 3 35 ? 1 1 1 1 1 C36 C 13 151.80 ? ? 1 ? ? ? ? ? C3 ? bmse010196 3 36 ? 1 1 1 1 1 C25 C 13 167.29 ? ? 1 ? ? ? ? ? C4AcC=O ? bmse010196 3 37 ? 1 1 1 1 1 C24 C 13 168.23 ? ? 1 ? ? ? ? ? B4AcC=O ? bmse010196 3 38 ? 1 1 1 1 1 C22 C 13 169.71 ? ? 1 ? ? ? ? ? AAAcC=O ? bmse010196 3 39 ? 1 1 1 1 1 C23 C 13 169.71 ? ? 1 ? ? ? ? ? CAAcC=O ? bmse010196 3 40 ? 1 1 1 1 1 C21 C 13 169.71 ? ? 1 ? ? ? ? ? BAAcC=O ? bmse010196 3 41 ? 1 1 1 1 1 H58 H 1 0.71 ? ? 4 ? ? ? ? ? G ? bmse010196 3 42 ? 1 1 1 1 1 H60 H 1 0.71 ? ? 4 ? ? ? ? ? G ? bmse010196 3 43 ? 1 1 1 1 1 H59 H 1 0.71 ? ? 4 ? ? ? ? ? G ? bmse010196 3 44 ? 1 1 1 1 1 H61 H 1 0.78 ? ? 4 ? ? ? ? ? G ? bmse010196 3 45 ? 1 1 1 1 1 H62 H 1 0.78 ? ? 4 ? ? ? ? ? G ? bmse010196 3 46 ? 1 1 1 1 1 H63 H 1 0.78 ? ? 4 ? ? ? ? ? G ? bmse010196 3 47 ? 1 1 1 1 1 H79 H 1 0.86 ? ? 1 ? ? ? ? ? BG ? bmse010196 3 48 ? 1 1 1 1 1 H80 H 1 0.86 ? ? 1 ? ? ? ? ? BG ? bmse010196 3 49 ? 1 1 1 1 1 H81 H 1 0.86 ? ? 1 ? ? ? ? ? BG ? bmse010196 3 50 ? 1 1 1 1 1 H90 H 1 1.67 ? ? 1 ? ? ? ? ? B ? bmse010196 3 51 ? 1 1 1 1 1 H91 H 1 1.67 ? ? 1 ? ? ? ? ? B ? bmse010196 3 52 ? 1 1 1 1 1 H92 H 1 1.67 ? ? 1 ? ? ? ? ? B ? bmse010196 3 53 ? 1 1 1 1 1 H93 H 1 1.67 ? ? 1 ? ? ? ? ? B ? bmse010196 3 54 ? 1 1 1 1 1 H88 H 1 1.84 ? ? 1 ? ? ? ? ? BB ? bmse010196 3 55 ? 1 1 1 1 1 H89 H 1 1.84 ? ? 1 ? ? ? ? ? BB ? bmse010196 3 56 ? 1 1 1 1 1 H71 H 1 1.92 ? ? 1 ? ? ? ? ? AcMeCA ? bmse010196 3 57 ? 1 1 1 1 1 H70 H 1 1.92 ? ? 1 ? ? ? ? ? AcMeCA ? bmse010196 3 58 ? 1 1 1 1 1 H72 H 1 1.92 ? ? 1 ? ? ? ? ? AcMeCA ? bmse010196 3 59 ? 1 1 1 1 1 H77 H 1 2.15 ? ? 1 ? ? ? ? ? AcMeC4 ? bmse010196 3 60 ? 1 1 1 1 1 H76 H 1 2.15 ? ? 1 ? ? ? ? ? AcMeC4 ? bmse010196 3 61 ? 1 1 1 1 1 H78 H 1 2.15 ? ? 1 ? ? ? ? ? AcMeC4 ? bmse010196 3 62 ? 1 1 1 1 1 H79 H 1 3.67 ? ? 4 ? ? ? ? ? OMe ? bmse010196 3 63 ? 1 1 1 1 1 H80 H 1 3.67 ? ? 4 ? ? ? ? ? OMe ? bmse010196 3 64 ? 1 1 1 1 1 H81 H 1 3.67 ? ? 4 ? ? ? ? ? OMe ? bmse010196 3 65 ? 1 1 1 1 1 H83 H 1 3.72 ? ? 4 ? ? ? ? ? OMe ? bmse010196 3 66 ? 1 1 1 1 1 H84 H 1 3.72 ? ? 4 ? ? ? ? ? OMe ? bmse010196 3 67 ? 1 1 1 1 1 H82 H 1 3.72 ? ? 4 ? ? ? ? ? OMe ? bmse010196 3 68 ? 1 1 1 1 1 H86 H 1 3.76 ? ? 4 ? ? ? ? ? OMe ? bmse010196 3 69 ? 1 1 1 1 1 H87 H 1 3.76 ? ? 4 ? ? ? ? ? OMe ? bmse010196 3 70 ? 1 1 1 1 1 H85 H 1 3.76 ? ? 4 ? ? ? ? ? OMe ? bmse010196 3 71 ? 1 1 1 1 1 H92 H 1 5.42 ? ? 1 ? ? ? ? ? CA ? bmse010196 3 72 ? 1 1 1 1 1 H93 H 1 5.42 ? ? 1 ? ? ? ? ? CA ? bmse010196 3 73 ? 1 1 1 1 1 H90 H 1 5.49 ? ? 1 ? ? ? ? ? AA ? bmse010196 3 74 ? 1 1 1 1 1 H91 H 1 5.49 ? ? 1 ? ? ? ? ? AA ? bmse010196 3 75 ? 1 1 1 1 1 H88 H 1 5.61 ? ? 1 ? ? ? ? ? BA ? bmse010196 3 76 ? 1 1 1 1 1 H89 H 1 5.61 ? ? 1 ? ? ? ? ? BA ? bmse010196 3 77 ? 1 1 1 1 1 H99 H 1 6.03 ? ? 1 ? ? ? ? ? C6 ? bmse010196 3 78 ? 1 1 1 1 1 H98 H 1 6.62 ? ? 1 ? ? ? ? ? C2 ? bmse010196 3 79 ? 1 1 1 1 1 H94 H 1 6.70 ? ? 1 ? ? ? ? ? B6 ? bmse010196 3 80 ? 1 1 1 1 1 H95 H 1 6.70 ? ? 1 ? ? ? ? ? A6 ? bmse010196 3 81 ? 1 1 1 1 1 H97 H 1 6.99 ? ? 1 ? ? ? ? ? A2 ? bmse010196 3 82 ? 1 1 1 1 1 H96 H 1 7.13 ? ? 1 ? ? ? ? ? B2 ? bmse010196 3 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 9 bmse010196 3 1 10 bmse010196 3 2 41 bmse010196 3 2 42 bmse010196 3 2 43 bmse010196 3 2 44 bmse010196 3 2 45 bmse010196 3 2 46 bmse010196 3 3 62 bmse010196 3 3 63 bmse010196 3 3 64 bmse010196 3 3 65 bmse010196 3 3 66 bmse010196 3 3 67 bmse010196 3 3 68 bmse010196 3 3 69 bmse010196 3 3 70 bmse010196 3 stop_ save_