data_bmse010120 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010120 _Entry.Title lignin_cw_compound_193 _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/BMSE010120 _Entry.Details ? _Entry.BMRB_internal_directory_name lignin_cw_compound_193 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 ? ? bmse010120 2 Larry Landucci L. ? bmse010120 3 John Ralph ? ? bmse010120 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 bmse010120 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010120 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 135 bmse010120 '1H chemical shifts' 9 bmse010120 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' bmse010120 2 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010120 3 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010120 4 . . 2018-07-10 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse010120 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010120 _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. ? bmse010120 1 2 John Ralph ? ? ? bmse010120 1 3 Larry Landucci ? L. ? bmse010120 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010120 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_193 _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_193 1 $lignin_cw_compound_193 yes native no no ? ? ? bmse010120 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lignin_cw_compound_193 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_193 _Entity.Entry_ID bmse010120 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'S-b-S-b-SA (acetate)' _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 bmse010120 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 bmse010120 _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_193 . n/a 'multiple natural sources' yes 'not applicable' n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010120 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 bmse010120 _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_193 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010120 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 bmse010120 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name 'S-b-S-b-SA (acetate)' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code InChI=1S/C45H54O20/c1-24(46)58-15-13-14-30-16-33(52-7)44(34(17-30)53-8)64-39(22-59-25(2)47)42(62-28(5)50)32-20-37(56-11)45(38(21-32)57-12)65-40(23-60-26(3)48)41(61-27(4)49)31-18-35(54-9)43(63-29(6)51)36(19-31)55-10/h13-14,16-21,39-42H,15,22-23H2,1-12H3/b14-13+/t39-,40+,41+,42-/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 'C45 H54 O20' _Chem_comp.Formula_weight 914.89826 _Chem_comp.Formula_mono_iso_wt_nat 914.3208441754 _Chem_comp.Formula_mono_iso_wt_13C 959.4718118764 _Chem_comp.Formula_mono_iso_wt_15N 914.3208441754 _Chem_comp.Formula_mono_iso_wt_13C_15N 959.4718118764 _Chem_comp.Image_file_name bmse010120.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmse010120.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 'dimethoxy phenyl acetate trimer' synonym bmse010120 1 'S-b-S-b-SA (acetate)' synonym bmse010120 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/C45H54O20/c1-24(46)58-15-13-14-30-16-33(52-7)44(34(17-30)53-8)64-39(22-59-25(2)47)42(62-28(5)50)32-20-37(56-11)45(38(21-32)57-12)65-40(23-60-26(3)48)41(61-27(4)49)31-18-35(54-9)43(63-29(6)51)36(19-31)55-10/h13-14,16-21,39-42H,15,22-23H2,1-12H3/b14-13+ ; INCHI na na bmse010120 1 InChI=1S/C45H54O20/c1-24(46)58-15-13-14-30-16-33(52-7)44(34(17-30)53-8)64-39(22-59-25(2)47)42(62-28(5)50)32-20-37(56-11)45(38(21-32)57-12)65-40(23-60-26(3)48)41(61-27(4)49)31-18-35(54-9)43(63-29(6)51)36(19-31)55-10/h13-14,16-21,39-42H,15,22-23H2,1-12H3/b14-13+/t39-,40+,41+,42-/m0/s1 INCHI ALATIS 3.003 bmse010120 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 'S-b-S-b-SA (acetate)' Beilstein bmse010120 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)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(COC(C)=O)C(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O)OC ; bmse010120 1 Isomeric ; CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(COC(C)=O)C(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O)OC ; bmse010120 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 AcMe C ? ? ? ? 160.6836 8.5000 ? ? ? 1 bmse010120 1 C2 AcMe C ? ? ? ? 236.8938 228.5000 ? ? ? 2 bmse010120 1 C3 AcMe C ? ? ? ? 389.3142 272.5000 ? ? ? 3 bmse010120 1 C4 AcMe C ? ? ? ? 275.0000 338.5000 ? ? ? 4 bmse010120 1 C5 AcMe C ? ? ? ? 332.1582 129.5000 ? ? ? 5 bmse010120 1 C6 AcMe C ? ? ? ? 408.3684 371.5000 ? ? ? 6 bmse010120 1 C7 OMe C ? ? ? ? 217.8418 173.5000 ? ? ? 7 bmse010120 1 C8 OMe C ? ? ? ? 275.0000 74.5000 ? ? ? 8 bmse010120 1 C9 OMe C ? ? ? ? 332.1582 371.5000 ? ? ? 9 bmse010120 1 C10 OMe C ? ? ? ? 408.3684 305.5000 ? ? ? 10 bmse010120 1 C11 OMe C ? ? ? ? 255.9480 261.5000 ? ? ? 11 bmse010120 1 C12 OMe C ? ? ? ? 351.2102 228.5000 ? ? ? 12 bmse010120 1 C13 CB C ? ? ? ? 198.7898 74.5000 ? ? ? 13 bmse010120 1 C14 CA C ? ? ? ? 198.7898 96.5000 ? ? ? 14 bmse010120 1 C15 CG C ? ? ? ? 179.7378 63.5000 ? ? ? 15 bmse010120 1 C16 C2 C ? ? ? ? 217.8418 129.5000 ? ? ? 16 bmse010120 1 C17 C6 C ? ? ? ? 236.8938 96.5000 ? ? ? 17 bmse010120 1 C18 A2 C ? ? ? ? 332.1582 327.5000 ? ? ? 18 bmse010120 1 C19 A6 C ? ? ? ? 351.2102 294.5000 ? ? ? 19 bmse010120 1 C20 B2 C ? ? ? ? 275.0000 206.5000 ? ? ? 20 bmse010120 1 C21 B6 C ? ? ? ? 313.1040 206.5000 ? ? ? 21 bmse010120 1 C22 BG C ? ? ? ? 255.9480 173.5000 ? ? ? 22 bmse010120 1 C23 G C ? ? ? ? 332.1582 261.5000 ? ? ? 23 bmse010120 1 C24 AcC=O C ? ? ? ? 160.6836 30.5000 ? ? ? 24 bmse010120 1 C25 AcC=O C ? ? ? ? 236.8938 206.5000 ? ? ? 25 bmse010120 1 C26 AcC=O C ? ? ? ? 370.2622 261.5000 ? ? ? 26 bmse010120 1 C27 AcC=O C ? ? ? ? 294.0520 327.5000 ? ? ? 27 bmse010120 1 C28 AcC=O C ? ? ? ? 313.1040 140.5000 ? ? ? 28 bmse010120 1 C29 A4AcC=O C ? ? ? ? 389.3142 360.5000 ? ? ? 29 bmse010120 1 C30 C1 C ? ? ? ? 217.8418 107.5000 ? ? ? 30 bmse010120 1 C31 A1 C ? ? ? ? 332.1582 305.5000 ? ? ? 31 bmse010120 1 C32 B1 C ? ? ? ? 294.0520 195.5000 ? ? ? 32 bmse010120 1 C33 C3 C ? ? ? ? 236.8938 140.5000 ? ? ? 33 bmse010120 1 C34 C5 C ? ? ? ? 255.9480 107.5000 ? ? ? 34 bmse010120 1 C35 A3 C ? ? ? ? 351.2102 338.5000 ? ? ? 35 bmse010120 1 C36 A5 C ? ? ? ? 370.2622 305.5000 ? ? ? 36 bmse010120 1 C37 B3 C ? ? ? ? 275.0000 228.5000 ? ? ? 37 bmse010120 1 C38 B5 C ? ? ? ? 313.1040 228.5000 ? ? ? 38 bmse010120 1 C39 BB C ? ? ? ? 275.0000 162.5000 ? ? ? 39 bmse010120 1 C40 B C ? ? ? ? 313.1040 272.5000 ? ? ? 40 bmse010120 1 C41 A C ? ? ? ? 313.1040 294.5000 ? ? ? 41 bmse010120 1 C42 BA C ? ? ? ? 294.0520 173.5000 ? ? ? 42 bmse010120 1 C43 A4 C ? ? ? ? 370.2622 327.5000 ? ? ? 43 bmse010120 1 C44 C4 C ? ? ? ? 255.9480 129.5000 ? ? ? 44 bmse010120 1 C45 B4 C ? ? ? ? 294.0520 239.5000 ? ? ? 45 bmse010120 1 O46 ? O ? ? ? ? 141.6316 41.5000 ? ? ? 46 bmse010120 1 O47 ? O ? ? ? ? 217.8418 195.5000 ? ? ? 47 bmse010120 1 O48 ? O ? ? ? ? 370.2622 239.5000 ? ? ? 48 bmse010120 1 O49 ? O ? ? ? ? 313.1040 338.5000 ? ? ? 49 bmse010120 1 O50 ? O ? ? ? ? 294.0520 129.5000 ? ? ? 50 bmse010120 1 O51 ? O ? ? ? ? 370.2622 371.5000 ? ? ? 51 bmse010120 1 O52 ? O ? ? ? ? 236.8938 162.5000 ? ? ? 52 bmse010120 1 O53 ? O ? ? ? ? 275.0000 96.5000 ? ? ? 53 bmse010120 1 O54 ? O ? ? ? ? 351.2102 360.5000 ? ? ? 54 bmse010120 1 O55 ? O ? ? ? ? 389.3142 294.5000 ? ? ? 55 bmse010120 1 O56 ? O ? ? ? ? 255.9480 239.5000 ? ? ? 56 bmse010120 1 O57 ? O ? ? ? ? 332.1582 239.5000 ? ? ? 57 bmse010120 1 O58 ? O ? ? ? ? 179.7378 41.5000 ? ? ? 58 bmse010120 1 O59 ? O ? ? ? ? 255.9480 195.5000 ? ? ? 59 bmse010120 1 O60 ? O ? ? ? ? 351.2102 272.5000 ? ? ? 60 bmse010120 1 O61 ? O ? ? ? ? 294.0520 305.5000 ? ? ? 61 bmse010120 1 O62 ? O ? ? ? ? 313.1040 162.5000 ? ? ? 62 bmse010120 1 O63 ? O ? ? ? ? 389.3142 338.5000 ? ? ? 63 bmse010120 1 O64 ? O ? ? ? ? 275.0000 140.5000 ? ? ? 64 bmse010120 1 O65 ? O ? ? ? ? 294.0520 261.5000 ? ? ? 65 bmse010120 1 H67 ? H ? ? ? ? 147.0436 8.5000 ? ? ? 66 bmse010120 1 H66 ? H ? ? ? ? 160.6836 -5.1400 ? ? ? 67 bmse010120 1 H68 ? H ? ? ? ? 174.3236 8.5000 ? ? ? 68 bmse010120 1 H71 ? H ? ? ? ? 250.5338 228.5000 ? ? ? 69 bmse010120 1 H69 ? H ? ? ? ? 236.8938 242.1400 ? ? ? 70 bmse010120 1 H70 ? H ? ? ? ? 223.2538 228.5000 ? ? ? 71 bmse010120 1 H72 ? H ? ? ? ? 396.1344 260.6875 ? ? ? 72 bmse010120 1 H73 ? H ? ? ? ? 401.1267 279.3202 ? ? ? 73 bmse010120 1 H74 ? H ? ? ? ? 382.4940 284.3125 ? ? ? 74 bmse010120 1 H76 ? H ? ? ? ? 281.8202 350.3125 ? ? ? 75 bmse010120 1 H77 ? H ? ? ? ? 263.1875 345.3202 ? ? ? 76 bmse010120 1 H75 ? H ? ? ? ? 268.1798 326.6875 ? ? ? 77 bmse010120 1 H79 ? H ? ? ? ? 325.3387 117.6872 ? ? ? 78 bmse010120 1 H80 ? H ? ? ? ? 343.9710 122.6804 ? ? ? 79 bmse010120 1 H78 ? H ? ? ? ? 338.9778 141.3128 ? ? ? 80 bmse010120 1 H83 ? H ? ? ? ? 415.1880 359.6872 ? ? ? 81 bmse010120 1 H82 ? H ? ? ? ? 420.1812 378.3195 ? ? ? 82 bmse010120 1 H81 ? H ? ? ? ? 401.5489 383.3128 ? ? ? 83 bmse010120 1 H84 ? H ? ? ? ? 224.6619 185.3125 ? ? ? 84 bmse010120 1 H86 ? H ? ? ? ? 206.0293 180.3201 ? ? ? 85 bmse010120 1 H85 ? H ? ? ? ? 211.0217 161.6875 ? ? ? 86 bmse010120 1 H88 ? H ? ? ? ? 261.3600 74.5000 ? ? ? 87 bmse010120 1 H87 ? H ? ? ? ? 275.0000 60.8600 ? ? ? 88 bmse010120 1 H89 ? H ? ? ? ? 288.6400 74.5000 ? ? ? 89 bmse010120 1 H92 ? H ? ? ? ? 338.9784 383.3125 ? ? ? 90 bmse010120 1 H90 ? H ? ? ? ? 320.3457 378.3202 ? ? ? 91 bmse010120 1 H91 ? H ? ? ? ? 325.3380 359.6875 ? ? ? 92 bmse010120 1 H93 ? H ? ? ? ? 415.1880 293.6872 ? ? ? 93 bmse010120 1 H95 ? H ? ? ? ? 420.1812 312.3195 ? ? ? 94 bmse010120 1 H94 ? H ? ? ? ? 401.5489 317.3128 ? ? ? 95 bmse010120 1 H96 ? H ? ? ? ? 269.5880 261.5000 ? ? ? 96 bmse010120 1 H98 ? H ? ? ? ? 255.9480 275.1400 ? ? ? 97 bmse010120 1 H97 ? H ? ? ? ? 242.3080 261.5000 ? ? ? 98 bmse010120 1 H99 ? H ? ? ? ? 344.3900 216.6875 ? ? ? 99 bmse010120 1 H100 ? H ? ? ? ? 363.0227 221.6799 ? ? ? 100 bmse010120 1 H101 ? H ? ? ? ? 358.0304 240.3125 ? ? ? 101 bmse010120 1 H102 CB H ? ? ? ? 210.6024 67.6801 ? ? ? 102 bmse010120 1 H103 ? H ? ? ? ? 186.9772 103.3199 ? ? ? 103 bmse010120 1 H104 CG H ? ? ? ? 175.0725 76.3174 ? ? ? 104 bmse010120 1 H105 CG H ? ? ? ? 166.3050 61.1314 ? ? ? 105 bmse010120 1 H106 ? H ? ? ? ? 206.0292 136.3199 ? ? ? 106 bmse010120 1 H107 ? H ? ? ? ? 236.8935 82.8600 ? ? ? 107 bmse010120 1 H108 ? H ? ? ? ? 320.3456 334.3199 ? ? ? 108 bmse010120 1 H109 ? H ? ? ? ? 351.2102 280.8600 ? ? ? 109 bmse010120 1 H110 ? H ? ? ? ? 263.1874 199.6801 ? ? ? 110 bmse010120 1 H111 ? H ? ? ? ? 324.9166 199.6801 ? ? ? 111 bmse010120 1 H112 AG2 H ? ? ? ? 242.5152 175.8686 ? ? ? 112 bmse010120 1 H113 AG1 H ? ? ? ? 251.2827 160.6826 ? ? ? 113 bmse010120 1 H114 BG2 H ? ? ? ? 323.3909 251.0509 ? ? ? 114 bmse010120 1 H115 BG1 H ? ? ? ? 340.9261 251.0513 ? ? ? 115 bmse010120 1 H116 ? H ? ? ? ? 286.8126 155.6801 ? ? ? 116 bmse010120 1 H117 ? H ? ? ? ? 313.1043 258.8600 ? ? ? 117 bmse010120 1 H118 AA H ? ? ? ? 313.1043 308.1400 ? ? ? 118 bmse010120 1 H119 BA H ? ? ? ? 305.8646 180.3199 ? ? ? 119 bmse010120 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 bmse010120 1 C2 C2 BMRB bmse010120 1 C3 C3 BMRB bmse010120 1 C4 C4 BMRB bmse010120 1 C5 C5 BMRB bmse010120 1 C6 C6 BMRB bmse010120 1 C7 C7 BMRB bmse010120 1 C8 C8 BMRB bmse010120 1 C9 C9 BMRB bmse010120 1 C10 C10 BMRB bmse010120 1 C11 C11 BMRB bmse010120 1 C12 C12 BMRB bmse010120 1 C13 C13 BMRB bmse010120 1 C14 C14 BMRB bmse010120 1 C15 C15 BMRB bmse010120 1 C16 C16 BMRB bmse010120 1 C17 C17 BMRB bmse010120 1 C18 C18 BMRB bmse010120 1 C19 C19 BMRB bmse010120 1 C20 C20 BMRB bmse010120 1 C21 C21 BMRB bmse010120 1 C22 C22 BMRB bmse010120 1 C23 C23 BMRB bmse010120 1 C24 C24 BMRB bmse010120 1 C25 C25 BMRB bmse010120 1 C26 C26 BMRB bmse010120 1 C27 C27 BMRB bmse010120 1 C28 C28 BMRB bmse010120 1 C29 C29 BMRB bmse010120 1 C30 C30 BMRB bmse010120 1 C31 C31 BMRB bmse010120 1 C32 C32 BMRB bmse010120 1 C33 C33 BMRB bmse010120 1 C34 C34 BMRB bmse010120 1 C35 C35 BMRB bmse010120 1 C36 C36 BMRB bmse010120 1 C37 C37 BMRB bmse010120 1 C38 C38 BMRB bmse010120 1 C39 C39 BMRB bmse010120 1 C40 C40 BMRB bmse010120 1 C41 C41 BMRB bmse010120 1 C42 C42 BMRB bmse010120 1 C43 C43 BMRB bmse010120 1 C44 C44 BMRB bmse010120 1 C45 C45 BMRB bmse010120 1 O46 O46 BMRB bmse010120 1 O47 O47 BMRB bmse010120 1 O48 O48 BMRB bmse010120 1 O49 O49 BMRB bmse010120 1 O50 O50 BMRB bmse010120 1 O51 O51 BMRB bmse010120 1 O52 O52 BMRB bmse010120 1 O53 O53 BMRB bmse010120 1 O54 O54 BMRB bmse010120 1 O55 O55 BMRB bmse010120 1 O56 O56 BMRB bmse010120 1 O57 O57 BMRB bmse010120 1 O58 O58 BMRB bmse010120 1 O59 O59 BMRB bmse010120 1 O60 O60 BMRB bmse010120 1 O61 O61 BMRB bmse010120 1 O62 O62 BMRB bmse010120 1 O63 O63 BMRB bmse010120 1 O64 O64 BMRB bmse010120 1 O65 O65 BMRB bmse010120 1 H67 H66 BMRB bmse010120 1 H66 H67 BMRB bmse010120 1 H68 H68 BMRB bmse010120 1 H71 H69 BMRB bmse010120 1 H69 H70 BMRB bmse010120 1 H70 H71 BMRB bmse010120 1 H72 H72 BMRB bmse010120 1 H73 H73 BMRB bmse010120 1 H74 H74 BMRB bmse010120 1 H76 H75 BMRB bmse010120 1 H77 H76 BMRB bmse010120 1 H75 H77 BMRB bmse010120 1 H79 H78 BMRB bmse010120 1 H80 H79 BMRB bmse010120 1 H78 H80 BMRB bmse010120 1 H83 H81 BMRB bmse010120 1 H82 H82 BMRB bmse010120 1 H81 H83 BMRB bmse010120 1 H84 H84 BMRB bmse010120 1 H86 H85 BMRB bmse010120 1 H85 H86 BMRB bmse010120 1 H88 H87 BMRB bmse010120 1 H87 H88 BMRB bmse010120 1 H89 H89 BMRB bmse010120 1 H92 H90 BMRB bmse010120 1 H90 H91 BMRB bmse010120 1 H91 H92 BMRB bmse010120 1 H93 H93 BMRB bmse010120 1 H95 H94 BMRB bmse010120 1 H94 H95 BMRB bmse010120 1 H96 H96 BMRB bmse010120 1 H98 H97 BMRB bmse010120 1 H97 H98 BMRB bmse010120 1 H99 H99 BMRB bmse010120 1 H100 H100 BMRB bmse010120 1 H101 H101 BMRB bmse010120 1 H102 H102 BMRB bmse010120 1 H103 H103 BMRB bmse010120 1 H104 H104 BMRB bmse010120 1 H105 H105 BMRB bmse010120 1 H106 H106 BMRB bmse010120 1 H107 H107 BMRB bmse010120 1 H108 H108 BMRB bmse010120 1 H109 H109 BMRB bmse010120 1 H110 H110 BMRB bmse010120 1 H111 H111 BMRB bmse010120 1 H112 H112 BMRB bmse010120 1 H113 H113 BMRB bmse010120 1 H114 H114 BMRB bmse010120 1 H115 H115 BMRB bmse010120 1 H116 H116 BMRB bmse010120 1 H117 H117 BMRB bmse010120 1 H118 H118 BMRB bmse010120 1 H119 H119 BMRB bmse010120 1 C1 C1 ALATIS bmse010120 1 C2 C2 ALATIS bmse010120 1 C3 C3 ALATIS bmse010120 1 C4 C4 ALATIS bmse010120 1 C5 C5 ALATIS bmse010120 1 C6 C6 ALATIS bmse010120 1 C7 C7 ALATIS bmse010120 1 C8 C8 ALATIS bmse010120 1 C9 C9 ALATIS bmse010120 1 C10 C10 ALATIS bmse010120 1 C11 C11 ALATIS bmse010120 1 C12 C12 ALATIS bmse010120 1 C13 C13 ALATIS bmse010120 1 C14 C14 ALATIS bmse010120 1 C15 C15 ALATIS bmse010120 1 C16 C16 ALATIS bmse010120 1 C17 C17 ALATIS bmse010120 1 C18 C18 ALATIS bmse010120 1 C19 C19 ALATIS bmse010120 1 C20 C20 ALATIS bmse010120 1 C21 C21 ALATIS bmse010120 1 C22 C22 ALATIS bmse010120 1 C23 C23 ALATIS bmse010120 1 C24 C24 ALATIS bmse010120 1 C25 C25 ALATIS bmse010120 1 C26 C26 ALATIS bmse010120 1 C27 C27 ALATIS bmse010120 1 C28 C28 ALATIS bmse010120 1 C29 C29 ALATIS bmse010120 1 C30 C30 ALATIS bmse010120 1 C31 C31 ALATIS bmse010120 1 C32 C32 ALATIS bmse010120 1 C33 C33 ALATIS bmse010120 1 C34 C34 ALATIS bmse010120 1 C35 C35 ALATIS bmse010120 1 C36 C36 ALATIS bmse010120 1 C37 C37 ALATIS bmse010120 1 C38 C38 ALATIS bmse010120 1 C39 C39 ALATIS bmse010120 1 C40 C40 ALATIS bmse010120 1 C41 C41 ALATIS bmse010120 1 C42 C42 ALATIS bmse010120 1 C43 C43 ALATIS bmse010120 1 C44 C44 ALATIS bmse010120 1 C45 C45 ALATIS bmse010120 1 O46 O46 ALATIS bmse010120 1 O47 O47 ALATIS bmse010120 1 O48 O48 ALATIS bmse010120 1 O49 O49 ALATIS bmse010120 1 O50 O50 ALATIS bmse010120 1 O51 O51 ALATIS bmse010120 1 O52 O52 ALATIS bmse010120 1 O53 O53 ALATIS bmse010120 1 O54 O54 ALATIS bmse010120 1 O55 O55 ALATIS bmse010120 1 O56 O56 ALATIS bmse010120 1 O57 O57 ALATIS bmse010120 1 O58 O58 ALATIS bmse010120 1 O59 O59 ALATIS bmse010120 1 O60 O60 ALATIS bmse010120 1 O61 O61 ALATIS bmse010120 1 O62 O62 ALATIS bmse010120 1 O63 O63 ALATIS bmse010120 1 O64 O64 ALATIS bmse010120 1 O65 O65 ALATIS bmse010120 1 H67 H67 ALATIS bmse010120 1 H66 H66 ALATIS bmse010120 1 H68 H68 ALATIS bmse010120 1 H71 H71 ALATIS bmse010120 1 H69 H69 ALATIS bmse010120 1 H70 H70 ALATIS bmse010120 1 H72 H72 ALATIS bmse010120 1 H73 H73 ALATIS bmse010120 1 H74 H74 ALATIS bmse010120 1 H76 H76 ALATIS bmse010120 1 H77 H77 ALATIS bmse010120 1 H75 H75 ALATIS bmse010120 1 H79 H79 ALATIS bmse010120 1 H80 H80 ALATIS bmse010120 1 H78 H78 ALATIS bmse010120 1 H83 H83 ALATIS bmse010120 1 H82 H82 ALATIS bmse010120 1 H81 H81 ALATIS bmse010120 1 H84 H84 ALATIS bmse010120 1 H86 H86 ALATIS bmse010120 1 H85 H85 ALATIS bmse010120 1 H88 H88 ALATIS bmse010120 1 H87 H87 ALATIS bmse010120 1 H89 H89 ALATIS bmse010120 1 H92 H92 ALATIS bmse010120 1 H90 H90 ALATIS bmse010120 1 H91 H91 ALATIS bmse010120 1 H93 H93 ALATIS bmse010120 1 H95 H95 ALATIS bmse010120 1 H94 H94 ALATIS bmse010120 1 H96 H96 ALATIS bmse010120 1 H98 H98 ALATIS bmse010120 1 H97 H97 ALATIS bmse010120 1 H99 H99 ALATIS bmse010120 1 H100 H100 ALATIS bmse010120 1 H101 H101 ALATIS bmse010120 1 H102 H102 ALATIS bmse010120 1 H103 H103 ALATIS bmse010120 1 H104 H104 ALATIS bmse010120 1 H105 H105 ALATIS bmse010120 1 H106 H106 ALATIS bmse010120 1 H107 H107 ALATIS bmse010120 1 H108 H108 ALATIS bmse010120 1 H109 H109 ALATIS bmse010120 1 H110 H110 ALATIS bmse010120 1 H111 H111 ALATIS bmse010120 1 H112 H112 ALATIS bmse010120 1 H113 H113 ALATIS bmse010120 1 H114 H114 ALATIS bmse010120 1 H115 H115 ALATIS bmse010120 1 H116 H116 ALATIS bmse010120 1 H117 H117 ALATIS bmse010120 1 H118 H118 ALATIS bmse010120 1 H119 H119 ALATIS bmse010120 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 C24 ? bmse010120 1 2 covalent SING C2 C25 ? bmse010120 1 3 covalent SING C3 C26 ? bmse010120 1 4 covalent SING C4 C27 ? bmse010120 1 5 covalent SING C5 C28 ? bmse010120 1 6 covalent SING C6 C29 ? bmse010120 1 7 covalent SING C7 O52 ? bmse010120 1 8 covalent SING C8 O53 ? bmse010120 1 9 covalent SING C9 O54 ? bmse010120 1 10 covalent SING C10 O55 ? bmse010120 1 11 covalent SING C11 O56 ? bmse010120 1 12 covalent SING C12 O57 ? bmse010120 1 13 covalent DOUB C13 C14 ? bmse010120 1 14 covalent SING C13 C15 ? bmse010120 1 15 covalent SING C14 C30 ? bmse010120 1 16 covalent SING C15 O58 ? bmse010120 1 17 covalent DOUB C16 C30 ? bmse010120 1 18 covalent SING C16 C33 ? bmse010120 1 19 covalent SING C17 C30 ? bmse010120 1 20 covalent DOUB C17 C34 ? bmse010120 1 21 covalent DOUB C18 C31 ? bmse010120 1 22 covalent SING C18 C35 ? bmse010120 1 23 covalent SING C19 C31 ? bmse010120 1 24 covalent DOUB C19 C36 ? bmse010120 1 25 covalent DOUB C20 C32 ? bmse010120 1 26 covalent SING C20 C37 ? bmse010120 1 27 covalent SING C21 C32 ? bmse010120 1 28 covalent DOUB C21 C38 ? bmse010120 1 29 covalent SING C22 C39 ? bmse010120 1 30 covalent SING C22 O59 ? bmse010120 1 31 covalent SING C23 C40 ? bmse010120 1 32 covalent SING C23 O60 ? bmse010120 1 33 covalent DOUB C24 O46 ? bmse010120 1 34 covalent SING C24 O58 ? bmse010120 1 35 covalent DOUB C25 O47 ? bmse010120 1 36 covalent SING C25 O59 ? bmse010120 1 37 covalent DOUB C26 O48 ? bmse010120 1 38 covalent SING C26 O60 ? bmse010120 1 39 covalent DOUB C27 O49 ? bmse010120 1 40 covalent SING C27 O61 ? bmse010120 1 41 covalent DOUB C28 O50 ? bmse010120 1 42 covalent SING C28 O62 ? bmse010120 1 43 covalent DOUB C29 O51 ? bmse010120 1 44 covalent SING C29 O63 ? bmse010120 1 45 covalent SING C31 C41 ? bmse010120 1 46 covalent SING C32 C42 ? bmse010120 1 47 covalent DOUB C33 C44 ? bmse010120 1 48 covalent SING C33 O52 ? bmse010120 1 49 covalent SING C34 C44 ? bmse010120 1 50 covalent SING C34 O53 ? bmse010120 1 51 covalent DOUB C35 C43 ? bmse010120 1 52 covalent SING C35 O54 ? bmse010120 1 53 covalent SING C36 C43 ? bmse010120 1 54 covalent SING C36 O55 ? bmse010120 1 55 covalent DOUB C37 C45 ? bmse010120 1 56 covalent SING C37 O56 ? bmse010120 1 57 covalent SING C38 C45 ? bmse010120 1 58 covalent SING C38 O57 ? bmse010120 1 59 covalent SING C39 C42 ? bmse010120 1 60 covalent SING C39 O64 ? bmse010120 1 61 covalent SING C40 C41 ? bmse010120 1 62 covalent SING C40 O65 ? bmse010120 1 63 covalent SING C41 O61 ? bmse010120 1 64 covalent SING C42 O62 ? bmse010120 1 65 covalent SING C43 O63 ? bmse010120 1 66 covalent SING C44 O64 ? bmse010120 1 67 covalent SING C45 O65 ? bmse010120 1 68 covalent SING C1 H67 ? bmse010120 1 69 covalent SING C1 H66 ? bmse010120 1 70 covalent SING C1 H68 ? bmse010120 1 71 covalent SING C2 H71 ? bmse010120 1 72 covalent SING C2 H69 ? bmse010120 1 73 covalent SING C2 H70 ? bmse010120 1 74 covalent SING C3 H72 ? bmse010120 1 75 covalent SING C3 H73 ? bmse010120 1 76 covalent SING C3 H74 ? bmse010120 1 77 covalent SING C4 H76 ? bmse010120 1 78 covalent SING C4 H77 ? bmse010120 1 79 covalent SING C4 H75 ? bmse010120 1 80 covalent SING C5 H79 ? bmse010120 1 81 covalent SING C5 H80 ? bmse010120 1 82 covalent SING C5 H78 ? bmse010120 1 83 covalent SING C6 H83 ? bmse010120 1 84 covalent SING C6 H82 ? bmse010120 1 85 covalent SING C6 H81 ? bmse010120 1 86 covalent SING C7 H84 ? bmse010120 1 87 covalent SING C7 H86 ? bmse010120 1 88 covalent SING C7 H85 ? bmse010120 1 89 covalent SING C8 H88 ? bmse010120 1 90 covalent SING C8 H87 ? bmse010120 1 91 covalent SING C8 H89 ? bmse010120 1 92 covalent SING C9 H92 ? bmse010120 1 93 covalent SING C9 H90 ? bmse010120 1 94 covalent SING C9 H91 ? bmse010120 1 95 covalent SING C10 H93 ? bmse010120 1 96 covalent SING C10 H95 ? bmse010120 1 97 covalent SING C10 H94 ? bmse010120 1 98 covalent SING C11 H96 ? bmse010120 1 99 covalent SING C11 H98 ? bmse010120 1 100 covalent SING C11 H97 ? bmse010120 1 101 covalent SING C12 H99 ? bmse010120 1 102 covalent SING C12 H100 ? bmse010120 1 103 covalent SING C12 H101 ? bmse010120 1 104 covalent SING C13 H102 ? bmse010120 1 105 covalent SING C14 H103 ? bmse010120 1 106 covalent SING C15 H104 ? bmse010120 1 107 covalent SING C15 H105 ? bmse010120 1 108 covalent SING C16 H106 ? bmse010120 1 109 covalent SING C17 H107 ? bmse010120 1 110 covalent SING C18 H108 ? bmse010120 1 111 covalent SING C19 H109 ? bmse010120 1 112 covalent SING C20 H110 ? bmse010120 1 113 covalent SING C21 H111 ? bmse010120 1 114 covalent SING C22 H112 ? bmse010120 1 115 covalent SING C22 H113 ? bmse010120 1 116 covalent SING C23 H114 ? bmse010120 1 117 covalent SING C23 H115 ? bmse010120 1 118 covalent SING C39 H116 ? bmse010120 1 119 covalent SING C40 H117 ? bmse010120 1 120 covalent SING C41 H118 ? bmse010120 1 121 covalent SING C42 H119 ? bmse010120 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 193 'Compound Number' ? 'S-b-S-b-SA (acetate)' ? 'matching entry' ? bmse010120 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 bmse010120 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010120 _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_193 'natural abundance' 1 $lignin_cw_compound_193 ? Solute Saturated ? ? 1 ? 'Larry L. Landucci' 'S-b-S-b-SA (acetate)' n/a bmse010120 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010120 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010120 _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_193 'natural abundance' 1 $lignin_cw_compound_193 ? Solute Saturated ? ? 1 ? 'Larry L. Landucci' 'S-b-S-b-SA (acetate)' n/a bmse010120 2 2 Acetone-d6 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010120 2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010120 _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_193 'natural abundance' 1 $lignin_cw_compound_193 ? Solute Saturated ? ? 1 ? 'Larry L. Landucci' 'S-b-S-b-SA (acetate)' n/a bmse010120 3 2 DMSO-d6 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010120 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 bmse010120 _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 bmse010120 1 temperature 297 ? K bmse010120 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010120 _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 ? ? bmse010120 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010120 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 bmse010120 _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 bmse010120 _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_250 ? ? bmse010120 1 2 '1D 1H' yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010120 1 3 '1D 13C' yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010120 1 4 '1D 13C' yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010120 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 bmse010120 _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 ? ? ? bmse010120 1 C 13 CDCl3 'solvent carbon' ppm 77.00 internal direct ? ? ? ? bmse010120 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 bmse010120 _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 ? ? ? bmse010120 2 C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010120 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 bmse010120 _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 ? ? ? bmse010120 3 C 13 DMSO-d6 'solvent methyl carbon' ppm 39.50 internal direct ? ? ? ? bmse010120 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 bmse010120 _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 bmse010120 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 ? ? bmse010120 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 20.53 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 1 2 ? 1 1 1 1 1 C2 C 13 20.53 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 1 3 ? 1 1 1 1 1 C3 C 13 20.85 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 1 4 ? 1 1 1 1 1 C4 C 13 20.85 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 1 5 ? 1 1 1 1 1 C5 C 13 21.15 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 1 6 ? 1 1 1 1 1 C6 C 13 21.15 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 1 7 ? 1 1 1 1 1 C7 C 13 56.12 ? ? 4 ? ? ? ? ? OMe ? bmse010120 1 8 ? 1 1 1 1 1 C8 C 13 56.12 ? ? 4 ? ? ? ? ? OMe ? bmse010120 1 9 ? 1 1 1 1 1 C9 C 13 56.26 ? ? 4 ? ? ? ? ? OMe ? bmse010120 1 10 ? 1 1 1 1 1 C10 C 13 56.26 ? ? 4 ? ? ? ? ? OMe ? bmse010120 1 11 ? 1 1 1 1 1 C11 C 13 56.26 ? ? 4 ? ? ? ? ? OMe ? bmse010120 1 12 ? 1 1 1 1 1 C12 C 13 56.26 ? ? 4 ? ? ? ? ? OMe ? bmse010120 1 13 ? 1 1 1 1 1 C23 C 13 62.88 ? ? 1 ? ? ? ? ? G ? bmse010120 1 14 ? 1 1 1 1 1 C22 C 13 62.88 ? ? 1 ? ? ? ? ? BG ? bmse010120 1 15 ? 1 1 1 1 1 C15 C 13 65.00 ? ? 1 ? ? ? ? ? CG ? bmse010120 1 16 ? 1 1 1 1 1 C41 C 13 74.35 ? ? 1 ? ? ? ? ? A ? bmse010120 1 17 ? 1 1 1 1 1 C42 C 13 74.50 ? ? 1 ? ? ? ? ? BA ? bmse010120 1 18 ? 1 1 1 1 1 C40 C 13 80.89 ? ? 1 ? ? ? ? ? B ? bmse010120 1 19 ? 1 1 1 1 1 C39 C 13 80.89 ? ? 1 ? ? ? ? ? BB ? bmse010120 1 20 ? 1 1 1 1 1 C18 C 13 103.81 ? ? 1 ? ? ? ? ? A2 ? bmse010120 1 21 ? 1 1 1 1 1 C19 C 13 103.81 ? ? 1 ? ? ? ? ? A6 ? bmse010120 1 22 ? 1 1 1 1 1 C20 C 13 104.10 ? ? 1 ? ? ? ? ? B2 ? bmse010120 1 23 ? 1 1 1 1 1 C21 C 13 104.10 ? ? 1 ? ? ? ? ? B6 ? bmse010120 1 24 ? 1 1 1 1 1 C16 C 13 104.33 ? ? 1 ? ? ? ? ? C2 ? bmse010120 1 25 ? 1 1 1 1 1 C17 C 13 104.33 ? ? 1 ? ? ? ? ? C6 ? bmse010120 1 26 ? 1 1 1 1 1 C13 C 13 123.04 ? ? 1 ? ? ? ? ? CB ? bmse010120 1 27 ? 1 1 1 1 1 C43 C 13 128.54 ? ? 1 ? ? ? ? ? A4 ? bmse010120 1 28 ? 1 1 1 1 1 C30 C 13 132.45 ? ? 1 ? ? ? ? ? C1 ? bmse010120 1 29 ? 1 1 1 1 1 C32 C 13 133.24 ? ? 1 ? ? ? ? ? B1 ? bmse010120 1 30 ? 1 1 1 1 1 C14 C 13 134.12 ? ? 1 ? ? ? ? ? CA ? bmse010120 1 31 ? 1 1 1 1 1 C44 C 13 135.40 ? ? 1 ? ? ? ? ? C4 ? bmse010120 1 32 ? 1 1 1 1 1 C31 C 13 135.63 ? ? 1 ? ? ? ? ? A1 ? bmse010120 1 33 ? 1 1 1 1 1 C45 C 13 135.81 ? ? 1 ? ? ? ? ? B4 ? bmse010120 1 34 ? 1 1 1 1 1 C35 C 13 151.96 ? ? 1 ? ? ? ? ? A3 ? bmse010120 1 35 ? 1 1 1 1 1 C36 C 13 151.96 ? ? 1 ? ? ? ? ? A5 ? bmse010120 1 36 ? 1 1 1 1 1 C37 C 13 153.08 ? ? 1 ? ? ? ? ? B3 ? bmse010120 1 37 ? 1 1 1 1 1 C38 C 13 153.08 ? ? 1 ? ? ? ? ? B5 ? bmse010120 1 38 ? 1 1 1 1 1 C33 C 13 153.29 ? ? 1 ? ? ? ? ? C3 ? bmse010120 1 39 ? 1 1 1 1 1 C34 C 13 153.29 ? ? 1 ? ? ? ? ? C5 ? bmse010120 1 40 ? 1 1 1 1 1 C29 C 13 168.68 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010120 1 41 ? 1 1 1 1 1 C24 C 13 169.52 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 1 42 ? 1 1 1 1 1 C25 C 13 169.66 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 1 43 ? 1 1 1 1 1 C26 C 13 170.79 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 1 44 ? 1 1 1 1 1 C27 C 13 170.94 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 1 45 ? 1 1 1 1 1 C28 C 13 170.94 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 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 bmse010120 1 1 2 bmse010120 1 1 3 bmse010120 1 1 4 bmse010120 1 1 5 bmse010120 1 1 6 bmse010120 1 2 7 bmse010120 1 2 8 bmse010120 1 2 9 bmse010120 1 2 10 bmse010120 1 2 11 bmse010120 1 2 12 bmse010120 1 3 41 bmse010120 1 3 42 bmse010120 1 3 43 bmse010120 1 3 44 bmse010120 1 3 45 bmse010120 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 bmse010120 _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 bmse010120 2 3 '1D 13C' 2 $sample_2 bmse010120 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 ? ? bmse010120 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 20.26 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 2 2 ? 1 1 1 1 1 C2 C 13 20.26 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 2 3 ? 1 1 1 1 1 C3 C 13 20.67 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 2 4 ? 1 1 1 1 1 C4 C 13 20.80 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 2 5 ? 1 1 1 1 1 C5 C 13 20.95 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 2 6 ? 1 1 1 1 1 C6 C 13 20.95 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 2 7 ? 1 1 1 1 1 C7 C 13 56.46 ? ? 1 ? ? ? ? ? OMe ? bmse010120 2 8 ? 1 1 1 1 1 C8 C 13 56.46 ? ? 1 ? ? ? ? ? OMe ? bmse010120 2 9 ? 1 1 1 1 1 C9 C 13 56.46 ? ? 1 ? ? ? ? ? OMe ? bmse010120 2 10 ? 1 1 1 1 1 C10 C 13 56.46 ? ? 1 ? ? ? ? ? OMe ? bmse010120 2 11 ? 1 1 1 1 1 C11 C 13 56.46 ? ? 1 ? ? ? ? ? OMe ? bmse010120 2 12 ? 1 1 1 1 1 C12 C 13 56.46 ? ? 1 ? ? ? ? ? OMe ? bmse010120 2 13 ? 1 1 1 1 1 C23 C 13 63.44 ? ? 1 ? ? ? ? ? G ? bmse010120 2 14 ? 1 1 1 1 1 C22 C 13 63.44 ? ? 1 ? ? ? ? ? BG ? bmse010120 2 15 ? 1 1 1 1 1 C15 C 13 65.26 ? ? 1 ? ? ? ? ? CG ? bmse010120 2 16 ? 1 1 1 1 1 C41 C 13 75.43 ? ? 1 ? ? ? ? ? A ? bmse010120 2 17 ? 1 1 1 1 1 C42 C 13 75.43 ? ? 1 ? ? ? ? ? BA ? bmse010120 2 18 ? 1 1 1 1 1 C40 C 13 81.42 ? ? 1 ? ? ? ? ? B ? bmse010120 2 19 ? 1 1 1 1 1 C39 C 13 81.56 ? ? 1 ? ? ? ? ? BB ? bmse010120 2 20 ? 1 1 1 1 1 C18 C 13 104.67 ? ? 1 ? ? ? ? ? A2 ? bmse010120 2 21 ? 1 1 1 1 1 C19 C 13 104.67 ? ? 1 ? ? ? ? ? A6 ? bmse010120 2 22 ? 1 1 1 1 1 C20 C 13 104.67 ? ? 1 ? ? ? ? ? B2 ? bmse010120 2 23 ? 1 1 1 1 1 C21 C 13 104.67 ? ? 1 ? ? ? ? ? B6 ? bmse010120 2 24 ? 1 1 1 1 1 C16 C 13 104.96 ? ? 1 ? ? ? ? ? C2 ? bmse010120 2 25 ? 1 1 1 1 1 C17 C 13 104.96 ? ? 1 ? ? ? ? ? C6 ? bmse010120 2 26 ? 1 1 1 1 1 C13 C 13 124.09 ? ? 1 ? ? ? ? ? CB ? bmse010120 2 27 ? 1 1 1 1 1 C43 C 13 129.36 ? ? 1 ? ? ? ? ? A4 ? bmse010120 2 28 ? 1 1 1 1 1 C30 C 13 133.25 ? ? 1 ? ? ? ? ? C1 ? bmse010120 2 29 ? 1 1 1 1 1 C32 C 13 134.06 ? ? 1 ? ? ? ? ? B1 ? bmse010120 2 30 ? 1 1 1 1 1 C14 C 13 134.38 ? ? 1 ? ? ? ? ? CA ? bmse010120 2 31 ? 1 1 1 1 1 C44 C 13 136.54 ? ? 1 ? ? ? ? ? C4 ? bmse010120 2 32 ? 1 1 1 1 1 C31 C 13 136.60 ? ? 1 ? ? ? ? ? A1 ? bmse010120 2 33 ? 1 1 1 1 1 C45 C 13 136.64 ? ? 1 ? ? ? ? ? B4 ? bmse010120 2 34 ? 1 1 1 1 1 C35 C 13 153.01 ? ? 1 ? ? ? ? ? A3 ? bmse010120 2 35 ? 1 1 1 1 1 C36 C 13 153.01 ? ? 1 ? ? ? ? ? A5 ? bmse010120 2 36 ? 1 1 1 1 1 C37 C 13 153.88 ? ? 1 ? ? ? ? ? B3 ? bmse010120 2 37 ? 1 1 1 1 1 C38 C 13 153.88 ? ? 1 ? ? ? ? ? B5 ? bmse010120 2 38 ? 1 1 1 1 1 C33 C 13 154.16 ? ? 1 ? ? ? ? ? C3 ? bmse010120 2 39 ? 1 1 1 1 1 C34 C 13 154.16 ? ? 1 ? ? ? ? ? C5 ? bmse010120 2 40 ? 1 1 1 1 1 C29 C 13 168.50 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010120 2 41 ? 1 1 1 1 1 C24 C 13 169.95 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 2 42 ? 1 1 1 1 1 C25 C 13 169.95 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 2 43 ? 1 1 1 1 1 C26 C 13 170.67 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 2 44 ? 1 1 1 1 1 C27 C 13 170.67 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 2 45 ? 1 1 1 1 1 C28 C 13 170.67 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 2 46 ? 1 1 1 1 1 H112 H 1 4.14 ? ? 4 ? ? ? ? ? AG2 ? bmse010120 2 47 ? 1 1 1 1 1 H114 H 1 4.14 ? ? 4 ? ? ? ? ? BG2 ? bmse010120 2 48 ? 1 1 1 1 1 H113 H 1 4.40 ? ? 4 ? ? ? ? ? AG1 ? bmse010120 2 49 ? 1 1 1 1 1 H115 H 1 4.40 ? ? 4 ? ? ? ? ? BG1 ? bmse010120 2 50 ? 1 1 1 1 1 H104 H 1 4.70 ? ? 1 ? ? ? ? ? CG ? bmse010120 2 51 ? 1 1 1 1 1 H105 H 1 4.70 ? ? 1 ? ? ? ? ? CG ? bmse010120 2 52 ? 1 1 1 1 1 H118 H 1 6.06 ? ? 4 ? ? ? ? ? AA ? bmse010120 2 53 ? 1 1 1 1 1 H119 H 1 6.03 ? ? 4 ? ? ? ? ? BA ? bmse010120 2 54 ? 1 1 1 1 1 H102 H 1 6.33 ? ? 1 ? ? ? ? ? CB ? bmse010120 2 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse010120 2 1 2 bmse010120 2 1 3 bmse010120 2 1 4 bmse010120 2 1 5 bmse010120 2 1 6 bmse010120 2 2 41 bmse010120 2 2 42 bmse010120 2 2 43 bmse010120 2 2 44 bmse010120 2 2 45 bmse010120 2 3 46 bmse010120 2 3 47 bmse010120 2 4 48 bmse010120 2 4 49 bmse010120 2 5 52 bmse010120 2 5 53 bmse010120 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 bmse010120 _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 bmse010120 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 ? ? bmse010120 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 20.04 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 3 2 ? 1 1 1 1 1 C2 C 13 20.04 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 3 3 ? 1 1 1 1 1 C3 C 13 20.21 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 3 4 ? 1 1 1 1 1 C4 C 13 20.30 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 3 5 ? 1 1 1 1 1 C5 C 13 20.61 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 3 6 ? 1 1 1 1 1 C6 C 13 20.61 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 3 7 ? 1 1 1 1 1 C7 C 13 55.72 ? ? 4 ? ? ? ? ? OMe ? bmse010120 3 8 ? 1 1 1 1 1 C8 C 13 55.72 ? ? 4 ? ? ? ? ? OMe ? bmse010120 3 9 ? 1 1 1 1 1 C9 C 13 55.72 ? ? 4 ? ? ? ? ? OMe ? bmse010120 3 10 ? 1 1 1 1 1 C10 C 13 55.72 ? ? 4 ? ? ? ? ? OMe ? bmse010120 3 11 ? 1 1 1 1 1 C11 C 13 55.85 ? ? 4 ? ? ? ? ? OMe ? bmse010120 3 12 ? 1 1 1 1 1 C12 C 13 55.85 ? ? 4 ? ? ? ? ? OMe ? bmse010120 3 13 ? 1 1 1 1 1 C23 C 13 62.22 ? ? 1 ? ? ? ? ? G ? bmse010120 3 14 ? 1 1 1 1 1 C22 C 13 62.22 ? ? 1 ? ? ? ? ? BG ? bmse010120 3 15 ? 1 1 1 1 1 C15 C 13 64.16 ? ? 1 ? ? ? ? ? CG ? bmse010120 3 16 ? 1 1 1 1 1 C41 C 13 73.97 ? ? 1 ? ? ? ? ? A ? bmse010120 3 17 ? 1 1 1 1 1 C42 C 13 73.97 ? ? 1 ? ? ? ? ? BA ? bmse010120 3 18 ? 1 1 1 1 1 C40 C 13 79.89 ? ? 1 ? ? ? ? ? B ? bmse010120 3 19 ? 1 1 1 1 1 C39 C 13 79.89 ? ? 1 ? ? ? ? ? BB ? bmse010120 3 20 ? 1 1 1 1 1 C18 C 13 103.35 ? ? 1 ? ? ? ? ? A2 ? bmse010120 3 21 ? 1 1 1 1 1 C19 C 13 103.35 ? ? 1 ? ? ? ? ? A6 ? bmse010120 3 22 ? 1 1 1 1 1 C20 C 13 103.35 ? ? 1 ? ? ? ? ? B2 ? bmse010120 3 23 ? 1 1 1 1 1 C21 C 13 103.35 ? ? 1 ? ? ? ? ? B6 ? bmse010120 3 24 ? 1 1 1 1 1 C16 C 13 103.53 ? ? 1 ? ? ? ? ? C2 ? bmse010120 3 25 ? 1 1 1 1 1 C17 C 13 103.53 ? ? 1 ? ? ? ? ? C6 ? bmse010120 3 26 ? 1 1 1 1 1 C13 C 13 123.29 ? ? 1 ? ? ? ? ? CB ? bmse010120 3 27 ? 1 1 1 1 1 C43 C 13 127.48 ? ? 1 ? ? ? ? ? A4 ? bmse010120 3 28 ? 1 1 1 1 1 C30 C 13 131.80 ? ? 1 ? ? ? ? ? C1 ? bmse010120 3 29 ? 1 1 1 1 1 C32 C 13 132.46 ? ? 1 ? ? ? ? ? B1 ? bmse010120 3 30 ? 1 1 1 1 1 C14 C 13 132.95 ? ? 1 ? ? ? ? ? CA ? bmse010120 3 31 ? 1 1 1 1 1 C44 C 13 134.25 ? ? 1 ? ? ? ? ? C4 ? bmse010120 3 32 ? 1 1 1 1 1 C31 C 13 134.45 ? ? 1 ? ? ? ? ? A1 ? bmse010120 3 33 ? 1 1 1 1 1 C45 C 13 135.16 ? ? 1 ? ? ? ? ? B4 ? bmse010120 3 34 ? 1 1 1 1 1 C35 C 13 151.40 ? ? 1 ? ? ? ? ? A3 ? bmse010120 3 35 ? 1 1 1 1 1 C36 C 13 151.40 ? ? 1 ? ? ? ? ? A5 ? bmse010120 3 36 ? 1 1 1 1 1 C37 C 13 152.29 ? ? 1 ? ? ? ? ? B3 ? bmse010120 3 37 ? 1 1 1 1 1 C38 C 13 152.29 ? ? 1 ? ? ? ? ? B5 ? bmse010120 3 38 ? 1 1 1 1 1 C33 C 13 152.54 ? ? 1 ? ? ? ? ? C3 ? bmse010120 3 39 ? 1 1 1 1 1 C34 C 13 152.54 ? ? 1 ? ? ? ? ? C5 ? bmse010120 3 40 ? 1 1 1 1 1 C29 C 13 167.89 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010120 3 41 ? 1 1 1 1 1 C24 C 13 169.23 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 3 42 ? 1 1 1 1 1 C25 C 13 169.23 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 3 43 ? 1 1 1 1 1 C26 C 13 169.83 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 3 44 ? 1 1 1 1 1 C27 C 13 169.83 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 3 45 ? 1 1 1 1 1 C28 C 13 169.98 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 3 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse010120 3 1 2 bmse010120 3 1 3 bmse010120 3 1 4 bmse010120 3 1 5 bmse010120 3 1 6 bmse010120 3 2 7 bmse010120 3 2 8 bmse010120 3 2 9 bmse010120 3 2 10 bmse010120 3 2 11 bmse010120 3 2 12 bmse010120 3 3 41 bmse010120 3 3 42 bmse010120 3 3 43 bmse010120 3 3 44 bmse010120 3 3 45 bmse010120 3 stop_ save_