data_bmse010114 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010114 _Entry.Title S_c_CA_acetate _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2009-09-01 _Entry.Last_release_date 2012-09-13 _Entry.Original_release_date 2010-02-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name S_c_CA_acetate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 John Ralph ? ? ? bmse010114 2 Sally Ralph ? ? ? bmse010114 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 bmse010114 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010114 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 81 bmse010114 "1H chemical shifts" 11 bmse010114 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-02-08 2009-05-26 original Author "Original spectra from USDA" bmse010114 2 2010-12-01 2010-12-01 update BMRB "Set correct NMR STAR version" bmse010114 3 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse010114 4 2011-09-07 2011-09-07 update BMRB "Ensured correct reference IDs" bmse010114 5 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse010114 6 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse010114 7 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse010114 8 2012-02-24 2012-02-24 update BMRB "Set Raw_data_flag to no, since there are no raw data" bmse010114 9 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677996 to database loop" bmse010114 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010114 _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. ? bmse010114 1 2 John Ralph ? ? ? bmse010114 1 3 Larry Landucci ? L. ? bmse010114 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010114 _Assembly.ID 1 _Assembly.Name 'S-c-CA (acetate)' _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 S-c-CA-(acetate) 1 $S-c-CA-(acetate) yes native no no ? ? ? bmse010114 1 stop_ save_ save_S-c-CA-(acetate) _Entity.Sf_category entity _Entity.Sf_framecode S-c-CA-(acetate) _Entity.Entry_ID bmse010114 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'S-c-CA (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 bmse010114 1 stop_ save_ 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 bmse010114 _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 $S-c-CA-(acetate) . n/a "multiple natural sources" yes "not applicable" n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010114 1 stop_ save_ 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 bmse010114 _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 $S-c-CA-(acetate) . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010114 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse010114 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name 'S-c-CA (acetate)' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C27H30O10/c1-15(28)34-9-7-8-18-10-20-21(14-35-16(2)29)25(37-26(20)22(11-18)31-4)19-12-23(32-5)27(36-17(3)30)24(13-19)33-6/h7-8,10-13,21,25H,9,14H2,1-6H3/b8-7+ ; _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 'C27 H30 O10' _Chem_comp.Formula_weight 514.5211 _Chem_comp.Formula_mono_iso_wt_nat 514.183897184 _Chem_comp.Formula_mono_iso_wt_13C 541.2744778046 _Chem_comp.Formula_mono_iso_wt_15N 514.183897184 _Chem_comp.Formula_mono_iso_wt_13C_15N 541.2744778046 _Chem_comp.Image_file_name standards/S_c_CA_acetate/lit/jr_187.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/S_c_CA_acetate/lit/jr_187.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _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 "S-c-CA (acetate)" synonym bmse010114 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-c-CA (acetate)" "Lignin abbreviation" bmse010114 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=CC3=C(C(=C1)OC)OC(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)C3COC(C)=O bmse010114 1 Isomeric CC(=O)OCC=CC1=CC3=C(C(=C1)OC)OC(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)C3COC(C)=O bmse010114 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.Entry_ID _Chem_comp_atom.Comp_ID C1 AcMe C ? ? ? ? 51.6720 180.4576 ? ? ? bmse010114 1 C2 AcMe C ? ? ? ? 280.7952 298.6784 ? ? ? bmse010114 1 C3 AcMe C ? ? ? ? 498.3280 136.7456 ? ? ? bmse010114 1 C4 OMe C ? ? ? ? 217.9504 84.4576 ? ? ? bmse010114 1 C5 OMe C ? ? ? ? 402.3280 247.5968 ? ? ? bmse010114 1 C6 OMe C ? ? ? ? 402.3280 81.3216 ? ? ? bmse010114 1 C7 BB C ? ? ? ? 162.5232 180.4576 ? ? ? bmse010114 1 C8 BA C ? ? ? ? 190.2352 196.4576 ? ? ? bmse010114 1 C9 BG C ? ? ? ? 134.8112 196.4576 ? ? ? bmse010114 1 C10 B6 C ? ? ? ? 245.6624 196.4576 ? ? ? bmse010114 1 C11 B2 C ? ? ? ? 217.9504 148.4576 ? ? ? bmse010114 1 C12 A2 C ? ? ? ? 370.3280 192.1728 ? ? ? bmse010114 1 C13 A6 C ? ? ? ? 370.3280 136.7456 ? ? ? bmse010114 1 C14 G C ? ? ? ? 313.5952 220.6272 ? ? ? bmse010114 1 C15 AcC=O C ? ? ? ? 79.3840 196.4576 ? ? ? bmse010114 1 C16 AcC=O C ? ? ? ? 302.1648 274.8608 ? ? ? bmse010114 1 C17 AcC=O C ? ? ? ? 466.3280 136.7456 ? ? ? bmse010114 1 C18 B1 C ? ? ? ? 217.9504 180.4576 ? ? ? bmse010114 1 C19 A1 C ? ? ? ? 354.3280 164.4576 ? ? ? bmse010114 1 C20 B5 C ? ? ? ? 273.3744 180.4576 ? ? ? bmse010114 1 C21 B C ? ? ? ? 303.6528 190.2112 ? ? ? bmse010114 1 C22 B3 C ? ? ? ? 245.6624 132.4576 ? ? ? bmse010114 1 C23 A3 C ? ? ? ? 402.3280 192.1728 ? ? ? bmse010114 1 C24 A5 C ? ? ? ? 402.3280 136.7456 ? ? ? bmse010114 1 C25 A C ? ? ? ? 322.3280 164.4576 ? ? ? bmse010114 1 C26 B4 C ? ? ? ? 273.3744 148.4576 ? ? ? bmse010114 1 C27 A4 C ? ? ? ? 418.3280 164.4576 ? ? ? bmse010114 1 O28 ? O ? ? ? ? 79.3840 228.4576 ? ? ? bmse010114 1 O29 ? O ? ? ? ? 333.4768 281.4592 ? ? ? bmse010114 1 O30 ? O ? ? ? ? 450.3280 109.0336 ? ? ? bmse010114 1 O31 ? O ? ? ? ? 245.6624 100.4576 ? ? ? bmse010114 1 O32 ? O ? ? ? ? 418.3280 219.8848 ? ? ? bmse010114 1 O33 ? O ? ? ? ? 418.3280 109.0336 ? ? ? bmse010114 1 O34 ? O ? ? ? ? 107.0992 180.4576 ? ? ? bmse010114 1 O35 ? O ? ? ? ? 292.2224 244.4448 ? ? ? bmse010114 1 O36 ? O ? ? ? ? 450.3280 164.4576 ? ? ? bmse010114 1 O37 ? O ? ? ? ? 303.6528 138.7072 ? ? ? bmse010114 1 H38 ? H ? ? ? ? 41.7518 197.6394 ? ? ? bmse010114 1 H39 ? H ? ? ? ? 34.4902 170.5374 ? ? ? bmse010114 1 H40 ? H ? ? ? ? 61.5922 163.2758 ? ? ? bmse010114 1 H41 ? H ? ? ? ? 295.5626 311.9279 ? ? ? bmse010114 1 H42 ? H ? ? ? ? 267.5457 313.4458 ? ? ? bmse010114 1 H43 ? H ? ? ? ? 266.0278 285.4289 ? ? ? bmse010114 1 H44 ? H ? ? ? ? 498.3280 116.9056 ? ? ? bmse010114 1 H45 ? H ? ? ? ? 518.1680 136.7456 ? ? ? bmse010114 1 H46 ? H ? ? ? ? 498.3280 156.5856 ? ? ? bmse010114 1 H47 ? H ? ? ? ? 208.0302 101.6394 ? ? ? bmse010114 1 H48 ? H ? ? ? ? 200.7686 74.5374 ? ? ? bmse010114 1 H49 ? H ? ? ? ? 227.8706 67.2758 ? ? ? bmse010114 1 H50 ? H ? ? ? ? 419.5098 257.5170 ? ? ? bmse010114 1 H51 ? H ? ? ? ? 392.4078 264.7786 ? ? ? bmse010114 1 H52 ? H ? ? ? ? 385.1462 237.6766 ? ? ? bmse010114 1 H53 ? H ? ? ? ? 385.1462 91.2418 ? ? ? bmse010114 1 H54 ? H ? ? ? ? 392.4078 64.1398 ? ? ? bmse010114 1 H55 ? H ? ? ? ? 419.5098 71.4014 ? ? ? bmse010114 1 H56 BB H ? ? ? ? 162.5232 160.6176 ? ? ? bmse010114 1 H57 BA H ? ? ? ? 190.2347 216.2976 ? ? ? bmse010114 1 H58 BG H ? ? ? ? 147.5642 211.6559 ? ? ? bmse010114 1 H59 BG H ? ? ? ? 122.0582 211.6559 ? ? ? bmse010114 1 H60 B6 H ? ? ? ? 245.6624 216.2976 ? ? ? bmse010114 1 H61 B2 H ? ? ? ? 200.7684 138.5377 ? ? ? bmse010114 1 H62 A2 H ? ? ? ? 360.4077 209.3546 ? ? ? bmse010114 1 H63 A2 H ? ? ? ? 360.4081 119.5636 ? ? ? bmse010114 1 H64 G1 H ? ? ? ? 331.0966 211.2823 ? ? ? bmse010114 1 H65 G2 H ? ? ? ? 325.8368 236.2404 ? ? ? bmse010114 1 H66 ? H ? ? ? ? 289.6540 204.2703 ? ? ? bmse010114 1 H67 A H ? ? ? ? 331.3427 146.7839 ? ? ? bmse010114 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 bmse010114 1 C2 C2 BMRB bmse010114 1 C3 C3 BMRB bmse010114 1 C4 C4 BMRB bmse010114 1 C5 C5 BMRB bmse010114 1 C6 C6 BMRB bmse010114 1 C7 C7 BMRB bmse010114 1 C8 C8 BMRB bmse010114 1 C9 C9 BMRB bmse010114 1 C10 C10 BMRB bmse010114 1 C11 C11 BMRB bmse010114 1 C12 C12 BMRB bmse010114 1 C13 C13 BMRB bmse010114 1 C14 C14 BMRB bmse010114 1 C15 C15 BMRB bmse010114 1 C16 C16 BMRB bmse010114 1 C17 C17 BMRB bmse010114 1 C18 C18 BMRB bmse010114 1 C19 C19 BMRB bmse010114 1 C20 C20 BMRB bmse010114 1 C21 C21 BMRB bmse010114 1 C22 C22 BMRB bmse010114 1 C23 C23 BMRB bmse010114 1 C24 C24 BMRB bmse010114 1 C25 C25 BMRB bmse010114 1 C26 C26 BMRB bmse010114 1 C27 C27 BMRB bmse010114 1 O28 O28 BMRB bmse010114 1 O29 O29 BMRB bmse010114 1 O30 O30 BMRB bmse010114 1 O31 O31 BMRB bmse010114 1 O32 O32 BMRB bmse010114 1 O33 O33 BMRB bmse010114 1 O34 O34 BMRB bmse010114 1 O35 O35 BMRB bmse010114 1 O36 O36 BMRB bmse010114 1 O37 O37 BMRB bmse010114 1 H38 H38 BMRB bmse010114 1 H39 H39 BMRB bmse010114 1 H40 H40 BMRB bmse010114 1 H41 H41 BMRB bmse010114 1 H42 H42 BMRB bmse010114 1 H43 H43 BMRB bmse010114 1 H44 H44 BMRB bmse010114 1 H45 H45 BMRB bmse010114 1 H46 H46 BMRB bmse010114 1 H47 H47 BMRB bmse010114 1 H48 H48 BMRB bmse010114 1 H49 H49 BMRB bmse010114 1 H50 H50 BMRB bmse010114 1 H51 H51 BMRB bmse010114 1 H52 H52 BMRB bmse010114 1 H53 H53 BMRB bmse010114 1 H54 H54 BMRB bmse010114 1 H55 H55 BMRB bmse010114 1 H56 H56 BMRB bmse010114 1 H57 H57 BMRB bmse010114 1 H58 H58 BMRB bmse010114 1 H59 H59 BMRB bmse010114 1 H60 H60 BMRB bmse010114 1 H61 H61 BMRB bmse010114 1 H62 H62 BMRB bmse010114 1 H63 H63 BMRB bmse010114 1 H64 H64 BMRB bmse010114 1 H65 H65 BMRB bmse010114 1 H66 H66 BMRB bmse010114 1 H67 H67 BMRB bmse010114 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 C15 ? bmse010114 1 2 covalent SING C2 C16 ? bmse010114 1 3 covalent SING C3 C17 ? bmse010114 1 4 covalent SING C4 O31 ? bmse010114 1 5 covalent SING C5 O32 ? bmse010114 1 6 covalent SING C6 O33 ? bmse010114 1 7 covalent DOUB C7 C8 ? bmse010114 1 8 covalent SING C7 C9 ? bmse010114 1 9 covalent SING C8 C18 ? bmse010114 1 10 covalent SING C9 O34 ? bmse010114 1 11 covalent DOUB C10 C18 ? bmse010114 1 12 covalent SING C10 C20 ? bmse010114 1 13 covalent SING C11 C18 ? bmse010114 1 14 covalent DOUB C11 C22 ? bmse010114 1 15 covalent DOUB C12 C19 ? bmse010114 1 16 covalent SING C12 C23 ? bmse010114 1 17 covalent SING C13 C19 ? bmse010114 1 18 covalent DOUB C13 C24 ? bmse010114 1 19 covalent SING C14 C21 ? bmse010114 1 20 covalent SING C14 O35 ? bmse010114 1 21 covalent DOUB C15 O28 ? bmse010114 1 22 covalent SING C15 O34 ? bmse010114 1 23 covalent DOUB C16 O29 ? bmse010114 1 24 covalent SING C16 O35 ? bmse010114 1 25 covalent DOUB C17 O30 ? bmse010114 1 26 covalent SING C17 O36 ? bmse010114 1 27 covalent SING C19 C25 ? bmse010114 1 28 covalent SING C20 C21 ? bmse010114 1 29 covalent DOUB C20 C26 ? bmse010114 1 30 covalent SING C21 C25 ? bmse010114 1 31 covalent SING C22 C26 ? bmse010114 1 32 covalent SING C22 O31 ? bmse010114 1 33 covalent DOUB C23 C27 ? bmse010114 1 34 covalent SING C23 O32 ? bmse010114 1 35 covalent SING C24 C27 ? bmse010114 1 36 covalent SING C24 O33 ? bmse010114 1 37 covalent SING C25 O37 ? bmse010114 1 38 covalent SING C26 O37 ? bmse010114 1 39 covalent SING C27 O36 ? bmse010114 1 40 covalent SING C1 H38 ? bmse010114 1 41 covalent SING C1 H39 ? bmse010114 1 42 covalent SING C1 H40 ? bmse010114 1 43 covalent SING C2 H41 ? bmse010114 1 44 covalent SING C2 H42 ? bmse010114 1 45 covalent SING C2 H43 ? bmse010114 1 46 covalent SING C3 H44 ? bmse010114 1 47 covalent SING C3 H45 ? bmse010114 1 48 covalent SING C3 H46 ? bmse010114 1 49 covalent SING C4 H47 ? bmse010114 1 50 covalent SING C4 H48 ? bmse010114 1 51 covalent SING C4 H49 ? bmse010114 1 52 covalent SING C5 H50 ? bmse010114 1 53 covalent SING C5 H51 ? bmse010114 1 54 covalent SING C5 H52 ? bmse010114 1 55 covalent SING C6 H53 ? bmse010114 1 56 covalent SING C6 H54 ? bmse010114 1 57 covalent SING C6 H55 ? bmse010114 1 58 covalent SING C7 H56 ? bmse010114 1 59 covalent SING C8 H57 ? bmse010114 1 60 covalent SING C9 H58 ? bmse010114 1 61 covalent SING C9 H59 ? bmse010114 1 62 covalent SING C10 H60 ? bmse010114 1 63 covalent SING C11 H61 ? bmse010114 1 64 covalent SING C12 H62 ? bmse010114 1 65 covalent SING C13 H63 ? bmse010114 1 66 covalent SING C14 H64 ? bmse010114 1 67 covalent SING C14 H65 ? bmse010114 1 68 covalent SING C21 H66 ? bmse010114 1 69 covalent SING C25 H67 ? bmse010114 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 no PubChem 111677996 sid ? "S-c-CA (acetate)" ? "matching entry" ? bmse010114 1 yes USDA_NMR_database 187 "Compound Number" ? "S-c-CA (acetate)" ? "matching entry" ? bmse010114 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 bmse010114 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010114 _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 "S-c-CA (acetate)" "natural abundance" 1 $S-c-CA-(acetate) ? Solute 16 ? ? mg/ml ? "Sally Ralph" "S-c-CA (acetate)" n/a bmse010114 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010114 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010114 _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 "S-c-CA (acetate)" "natural abundance" 1 $S-c-CA-(acetate) ? Solute 16 ? ? mg/ml ? "Sally Ralph" "S-c-CA (acetate)" n/a bmse010114 2 2 acetone "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010114 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010114 _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 "S-c-CA (acetate)" "natural abundance" 1 $S-c-CA-(acetate) ? Solute 16 ? ? mg/ml ? "Sally Ralph" "S-c-CA (acetate)" n/a bmse010114 3 2 DMSO "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010114 3 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse010114 _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 bmse010114 1 temperature 297 ? K bmse010114 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010114 _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 ? ? bmse010114 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010114 1 stop_ save_ save_Bruker_250 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_250 _NMR_spectrometer.Entry_ID bmse010114 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model WM _NMR_spectrometer.Field_strength 250 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010114 _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" no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010114 1 2 "1D 1H" no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010114 1 3 "1D 13C" no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010114 1 4 "1D 13C" no ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010114 1 stop_ save_ 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 bmse010114 _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 ? ? ? bmse010114 1 C 13 CDCl3 "solvent carbon" ppm 77.00 internal direct ? ? ? ? bmse010114 1 stop_ save_ 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 bmse010114 _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 ? ? ? bmse010114 2 C 13 Acetone-d6 "solvent methyl carbon" ppm 29.83 internal direct ? ? ? ? bmse010114 2 stop_ save_ 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 bmse010114 _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 ? ? ? bmse010114 3 C 13 DMSO-d6 "solvent methyl carbon" ppm 39.50 internal direct ? ? ? ? bmse010114 3 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 bmse010114 _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 bmse010114 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 ? ? bmse010114 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 C1 C 13 20.53 ? ? 4 ? ? ? ? ? AcMe ? bmse010114 1 2 ? ? 1 1 ? 1 C2 C 13 20.92 ? ? 4 ? ? ? ? ? AcMe ? bmse010114 1 3 ? ? 1 1 ? 1 C3 C 13 21.11 ? ? 4 ? ? ? ? ? AcMe ? bmse010114 1 4 ? ? 1 1 ? 1 C21 C 13 50.62 ? ? 1 ? ? ? ? ? B ? bmse010114 1 5 ? ? 1 1 ? 1 C4 C 13 56.18 ? ? 4 ? ? ? ? ? OMe ? bmse010114 1 6 ? ? 1 1 ? 1 C5 C 13 56.31 ? ? 4 ? ? ? ? ? OMe ? bmse010114 1 7 ? ? 1 1 ? 1 C6 C 13 56.31 ? ? 4 ? ? ? ? ? OMe ? bmse010114 1 8 ? ? 1 1 ? 1 C9 C 13 65.26 ? ? 1 ? ? ? ? ? BG ? bmse010114 1 9 ? ? 1 1 ? 1 C14 C 13 65.43 ? ? 1 ? ? ? ? ? G ? bmse010114 1 10 ? ? 1 1 ? 1 C25 C 13 88.44 ? ? 1 ? ? ? ? ? A ? bmse010114 1 11 ? ? 1 1 ? 1 C12 C 13 102.65 ? ? 1 ? ? ? ? ? A2 ? bmse010114 1 12 ? ? 1 1 ? 1 C13 C 13 102.65 ? ? 1 ? ? ? ? ? A6 ? bmse010114 1 13 ? ? 1 1 ? 1 C11 C 13 110.87 ? ? 1 ? ? ? ? ? B2 ? bmse010114 1 14 ? ? 1 1 ? 1 C10 C 13 115.42 ? ? 1 ? ? ? ? ? B6 ? bmse010114 1 15 ? ? 1 1 ? 1 C7 C 13 121.44 ? ? 1 ? ? ? ? ? BB ? bmse010114 1 16 ? ? 1 1 ? 1 C20 C 13 127.51 ? ? 1 ? ? ? ? ? B5 ? bmse010114 1 17 ? ? 1 1 ? 1 C27 C 13 128.68 ? ? 1 ? ? ? ? ? A4 ? bmse010114 1 18 ? ? 1 1 ? 1 C18 C 13 130.85 ? ? 1 ? ? ? ? ? B1 ? bmse010114 1 19 ? ? 1 1 ? 1 C8 C 13 134.33 ? ? 1 ? ? ? ? ? BA ? bmse010114 1 20 ? ? 1 1 ? 1 C19 C 13 135.97 ? ? 1 ? ? ? ? ? A1 ? bmse010114 1 21 ? ? 1 1 ? 1 C22 C 13 144.53 ? ? 1 ? ? ? ? ? B3 ? bmse010114 1 22 ? ? 1 1 ? 1 C26 C 13 148.26 ? ? 1 ? ? ? ? ? B4 ? bmse010114 1 23 ? ? 1 1 ? 1 C23 C 13 152.43 ? ? 1 ? ? ? ? ? A3 ? bmse010114 1 24 ? ? 1 1 ? 1 C24 C 13 152.43 ? ? 1 ? ? ? ? ? A5 ? bmse010114 1 25 ? ? 1 1 ? 1 C15 C 13 168.69 ? ? 4 ? ? ? ? ? AcC=O ? bmse010114 1 26 ? ? 1 1 ? 1 C16 C 13 170.79 ? ? 4 ? ? ? ? ? AcC=O ? bmse010114 1 27 ? ? 1 1 ? 1 C17 C 13 170.93 ? ? 4 ? ? ? ? ? AcC=O ? bmse010114 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 bmse010114 1 1 2 bmse010114 1 1 3 bmse010114 1 2 5 bmse010114 1 2 6 bmse010114 1 2 7 bmse010114 1 3 25 bmse010114 1 3 26 bmse010114 1 3 27 bmse010114 1 stop_ save_ 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 bmse010114 _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 bmse010114 2 3 "1D 13C" 2 $sample_2 bmse010114 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 ? ? bmse010114 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 C1 C 13 20.25 ? ? 4 ? ? ? ? ? AcMe ? bmse010114 2 2 ? ? 1 1 ? 1 C2 C 13 20.74 ? ? 4 ? ? ? ? ? AcMe ? bmse010114 2 3 ? ? 1 1 ? 1 C3 C 13 20.82 ? ? 4 ? ? ? ? ? AcMe ? bmse010114 2 4 ? ? 1 1 ? 1 C21 C 13 51.37 ? ? 1 ? ? ? ? ? B ? bmse010114 2 5 ? ? 1 1 ? 1 C4 C 13 56.54 ? ? 4 ? ? ? ? ? OMe ? bmse010114 2 6 ? ? 1 1 ? 1 C5 C 13 56.54 ? ? 4 ? ? ? ? ? OMe ? bmse010114 2 7 ? ? 1 1 ? 1 C6 C 13 56.54 ? ? 4 ? ? ? ? ? OMe ? bmse010114 2 8 ? ? 1 1 ? 1 C9 C 13 65.50 ? ? 1 ? ? ? ? ? BG ? bmse010114 2 9 ? ? 1 1 ? 1 C14 C 13 65.96 ? ? 1 ? ? ? ? ? G ? bmse010114 2 10 ? ? 1 1 ? 1 C25 C 13 88.76 ? ? 1 ? ? ? ? ? A ? bmse010114 2 11 ? ? 1 1 ? 1 C12 C 13 103.51 ? ? 1 ? ? ? ? ? A2 ? bmse010114 2 12 ? ? 1 1 ? 1 C13 C 13 103.51 ? ? 1 ? ? ? ? ? A6 ? bmse010114 2 13 ? ? 1 1 ? 1 C11 C 13 112.38 ? ? 1 ? ? ? ? ? B2 ? bmse010114 2 14 ? ? 1 1 ? 1 C10 C 13 116.34 ? ? 1 ? ? ? ? ? B6 ? bmse010114 2 15 ? ? 1 1 ? 1 C7 C 13 122.36 ? ? 1 ? ? ? ? ? BB ? bmse010114 2 16 ? ? 1 1 ? 1 C20 C 13 129.03 ? ? 1 ? ? ? ? ? B5 ? bmse010114 2 17 ? ? 1 1 ? 1 C27 C 13 129.52 ? ? 1 ? ? ? ? ? A4 ? bmse010114 2 18 ? ? 1 1 ? 1 C18 C 13 131.70 ? ? 1 ? ? ? ? ? B1 ? bmse010114 2 19 ? ? 1 1 ? 1 C8 C 13 134.67 ? ? 1 ? ? ? ? ? BA ? bmse010114 2 20 ? ? 1 1 ? 1 C19 C 13 140.50 ? ? 1 ? ? ? ? ? A1 ? bmse010114 2 21 ? ? 1 1 ? 1 C22 C 13 145.55 ? ? 1 ? ? ? ? ? B3 ? bmse010114 2 22 ? ? 1 1 ? 1 C26 C 13 149.28 ? ? 1 ? ? ? ? ? B4 ? bmse010114 2 23 ? ? 1 1 ? 1 C23 C 13 153.40 ? ? 1 ? ? ? ? ? A3 ? bmse010114 2 24 ? ? 1 1 ? 1 C24 C 13 153.40 ? ? 1 ? ? ? ? ? A5 ? bmse010114 2 25 ? ? 1 1 ? 1 C15 C 13 168.57 ? ? 4 ? ? ? ? ? AcC=O ? bmse010114 2 26 ? ? 1 1 ? 1 C16 C 13 170.75 ? ? 4 ? ? ? ? ? AcC=O ? bmse010114 2 27 ? ? 1 1 ? 1 C17 C 13 170.94 ? ? 4 ? ? ? ? ? AcC=O ? bmse010114 2 28 ? ? 1 1 ? 1 H64 H 1 4.48 ? ? 1 ? ? ? ? ? G1 ? bmse010114 2 29 ? ? 1 1 ? 1 H65 H 1 4.37 ? ? 1 ? ? ? ? ? G2 ? bmse010114 2 30 ? ? 1 1 ? 1 H58 H 1 4.67 ? ? 1 ? ? ? ? ? BG ? bmse010114 2 31 ? ? 1 1 ? 1 H59 H 1 4.67 ? ? 1 ? ? ? ? ? BG ? bmse010114 2 32 ? ? 1 1 ? 1 H67 H 1 5.59 ? ? 1 ? ? ? ? ? A ? bmse010114 2 33 ? ? 1 1 ? 1 H56 H 1 6.25 ? ? 1 ? ? ? ? ? BB ? bmse010114 2 34 ? ? 1 1 ? 1 H57 H 1 6.65 ? ? 1 ? ? ? ? ? BA ? bmse010114 2 35 ? ? 1 1 ? 1 H62 H 1 6.84 ? ? 1 ? ? ? ? ? A2 ? bmse010114 2 36 ? ? 1 1 ? 1 H63 H 1 6.84 ? ? 1 ? ? ? ? ? A2 ? bmse010114 2 37 ? ? 1 1 ? 1 H61 H 1 7.05 ? ? 4 ? ? ? ? ? B2 ? bmse010114 2 38 ? ? 1 1 ? 1 H60 H 1 7.07 ? ? 4 ? ? ? ? ? B6 ? bmse010114 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 bmse010114 2 1 2 bmse010114 2 1 3 bmse010114 2 2 5 bmse010114 2 2 6 bmse010114 2 2 7 bmse010114 2 3 25 bmse010114 2 3 26 bmse010114 2 3 27 bmse010114 2 4 37 bmse010114 2 4 38 bmse010114 2 stop_ save_ 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 bmse010114 _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 bmse010114 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 ? ? bmse010114 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 C1 C 13 20.13 ? ? 4 ? ? ? ? ? AcMe ? bmse010114 3 2 ? ? 1 1 ? 1 C2 C 13 20.57 ? ? 4 ? ? ? ? ? AcMe ? bmse010114 3 3 ? ? 1 1 ? 1 C3 C 13 20.73 ? ? 4 ? ? ? ? ? AcMe ? bmse010114 3 4 ? ? 1 1 ? 1 C21 C 13 49.37 ? ? 1 ? ? ? ? ? B ? bmse010114 3 5 ? ? 1 1 ? 1 C4 C 13 55.84 ? ? 4 ? ? ? ? ? OMe ? bmse010114 3 6 ? ? 1 1 ? 1 C5 C 13 56.00 ? ? 4 ? ? ? ? ? OMe ? bmse010114 3 7 ? ? 1 1 ? 1 C6 C 13 56.00 ? ? 4 ? ? ? ? ? OMe ? bmse010114 3 8 ? ? 1 1 ? 1 C9 C 13 64.51 ? ? 1 ? ? ? ? ? BG ? bmse010114 3 9 ? ? 1 1 ? 1 C14 C 13 64.47 ? ? 1 ? ? ? ? ? G ? bmse010114 3 10 ? ? 1 1 ? 1 C25 C 13 87.46 ? ? 1 ? ? ? ? ? A ? bmse010114 3 11 ? ? 1 1 ? 1 C12 C 13 102.86 ? ? 1 ? ? ? ? ? A2 ? bmse010114 3 12 ? ? 1 1 ? 1 C13 C 13 102.86 ? ? 1 ? ? ? ? ? A6 ? bmse010114 3 13 ? ? 1 1 ? 1 C11 C 13 111.11 ? ? 1 ? ? ? ? ? B2 ? bmse010114 3 14 ? ? 1 1 ? 1 C10 C 13 115.24 ? ? 1 ? ? ? ? ? B6 ? bmse010114 3 15 ? ? 1 1 ? 1 C7 C 13 121.46 ? ? 1 ? ? ? ? ? BB ? bmse010114 3 16 ? ? 1 1 ? 1 C20 C 13 127.98 ? ? 1 ? ? ? ? ? B5 ? bmse010114 3 17 ? ? 1 1 ? 1 C27 C 13 127.74 ? ? 1 ? ? ? ? ? A4 ? bmse010114 3 18 ? ? 1 1 ? 1 C18 C 13 130.22 ? ? 1 ? ? ? ? ? B1 ? bmse010114 3 19 ? ? 1 1 ? 1 C8 C 13 133.46 ? ? 1 ? ? ? ? ? BA ? bmse010114 3 20 ? ? 1 1 ? 1 C19 C 13 138.92 ? ? 1 ? ? ? ? ? A1 ? bmse010114 3 21 ? ? 1 1 ? 1 C22 C 13 143.90 ? ? 1 ? ? ? ? ? B3 ? bmse010114 3 22 ? ? 1 1 ? 1 C26 C 13 147.49 ? ? 1 ? ? ? ? ? B4 ? bmse010114 3 23 ? ? 1 1 ? 1 C23 C 13 151.77 ? ? 1 ? ? ? ? ? A3 ? bmse010114 3 24 ? ? 1 1 ? 1 C24 C 13 151.77 ? ? 1 ? ? ? ? ? A5 ? bmse010114 3 25 ? ? 1 1 ? 1 C15 C 13 168.02 ? ? 4 ? ? ? ? ? AcC=O ? bmse010114 3 26 ? ? 1 1 ? 1 C16 C 13 170.13 ? ? 4 ? ? ? ? ? AcC=O ? bmse010114 3 27 ? ? 1 1 ? 1 C17 C 13 170.28 ? ? 4 ? ? ? ? ? AcC=O ? bmse010114 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 bmse010114 3 1 2 bmse010114 3 1 3 bmse010114 3 2 5 bmse010114 3 2 6 bmse010114 3 2 7 bmse010114 3 3 25 bmse010114 3 3 26 bmse010114 3 3 27 bmse010114 3 stop_ save_