data_bmse000185 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000185 _Entry.Title L_glutathione_reduced _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _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 L_glutathione_reduced 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 Francisca Jofre F. ? ? bmse000185 2 Mark Anderson M. E. ? bmse000185 3 John Markley J. L. ? bmse000185 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000185 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000185 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 10 bmse000185 "1H chemical shifts" 10 bmse000185 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000185 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000185 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000185 4 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000185 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000185 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000185 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000185 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000185 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000185 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000185 11 2010-11-18 2010-11-18 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000185 12 2010-11-18 2010-11-18 update BMRB "Replaced spectral data with new data and images" bmse000185 13 2010-11-23 2010-11-23 update BMRB "Added reference to software called NUTS" bmse000185 14 2010-12-20 2010-12-20 update BMRB "Reprocessed assignments for new data" bmse000185 15 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000185 16 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000185 17 2011-07-14 2011-07-14 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000185 18 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000185 19 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000185 20 2012-07-19 2012-07-19 update BMRB "removed existing assignments, existing spectral peaks" bmse000185 21 2012-07-19 2012-07-19 update BMRB "Updating transitions; fixed peak description" bmse000185 22 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000185 23 2012-07-26 2012-07-26 update BMRB "Added HSQC with short sweep widths to experiment list" bmse000185 24 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000185 25 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165006 to database loop" bmse000185 26 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000185 27 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000185 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000185 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _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 D. Wheeler D. L. ? bmse000185 1 2 T. Barrett T. ? ? bmse000185 1 3 D. Benson D. A. ? bmse000185 1 4 S. Bryant S. H. ? bmse000185 1 5 K. Canese K. ? ? bmse000185 1 6 V. Chetvenin V. ? ? bmse000185 1 7 D. Church D. M. ? bmse000185 1 8 M. DiCuccio M. ? ? bmse000185 1 9 R. Edgar R. ? ? bmse000185 1 10 S. Federhen S. ? ? bmse000185 1 11 L. Geer L. Y. ? bmse000185 1 12 W. Helmberg W. ? ? bmse000185 1 13 Y. Kapustin Y. ? ? bmse000185 1 14 D. Kenton D. L. ? bmse000185 1 15 O. Khovayko O. ? ? bmse000185 1 16 D. Lipman D. J. ? bmse000185 1 17 T. Madden T. L. ? bmse000185 1 18 D. Maglott D. R. ? bmse000185 1 19 J. Ostell J. ? ? bmse000185 1 20 K. Pruitt K. D. ? bmse000185 1 21 G. Schuler G. D. ? bmse000185 1 22 L. Schriml L. M. ? bmse000185 1 23 E. Sequeira E. ? ? bmse000185 1 24 S. Sherry S. T. ? bmse000185 1 25 K. Sirotkin K. ? ? bmse000185 1 26 A. Souvorov A. ? ? bmse000185 1 27 G. Starchenko G. ? ? bmse000185 1 28 T. Suzek T. O. ? bmse000185 1 29 R. Tatusov R. ? ? bmse000185 1 30 T. Tatusova T. A. ? bmse000185 1 31 L. Bagner L. ? ? bmse000185 1 32 E. Yaschenko E. ? ? bmse000185 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000185 _Assembly.ID 1 _Assembly.Name 'L-Glutathione reduced' _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 L_glutathione_reduced 1 $L_glutathione_reduced yes native no no . . . bmse000185 1 stop_ save_ save_L_glutathione_reduced _Entity.Sf_category entity _Entity.Sf_framecode L_glutathione_reduced _Entity.Entry_ID bmse000185 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'L-Glutathione reduced' _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 bmse000185 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 bmse000185 _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 $L_glutathione_reduced . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000185 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 bmse000185 _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 $L_glutathione_reduced . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000185 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000185 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'L-Glutathione reduced' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/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 no _Chem_comp.Formula 'C10 H17 N3 O6 S' _Chem_comp.Formula_weight 307.3234800000 _Chem_comp.Formula_mono_iso_wt_nat 307.083805984 _Chem_comp.Formula_mono_iso_wt_13C 317.117354362 _Chem_comp.Formula_mono_iso_wt_15N 310.074910664 _Chem_comp.Formula_mono_iso_wt_13C_15N 320.1084590415 _Chem_comp.Image_file_name standards/L_glutathione_reduced/lit/3353.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/L_glutathione_reduced/lit/3353.mol _Chem_comp.Struct_file_format mol _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 N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine synonym bmse000185 1 Glutathione-SH synonym bmse000185 1 Glutide synonym bmse000185 1 Glutathione synonym bmse000185 1 GLUTATHIONE synonym bmse000185 1 Neuthion synonym bmse000185 1 "Reduced glutathione" synonym bmse000185 1 Isethion synonym bmse000185 1 L-Glutathione synonym bmse000185 1 gamma-L-Glutamyl-L-cysteinyl-glycine synonym bmse000185 1 "Glutathione (reduced)" synonym bmse000185 1 5-L-Glutamyl-L-cysteinylglycine synonym bmse000185 1 L-Glutatione synonym bmse000185 1 Tathione synonym bmse000185 1 Panaron synonym bmse000185 1 Glutatione synonym bmse000185 1 Tathion synonym bmse000185 1 Triptide synonym bmse000185 1 Glutathion synonym bmse000185 1 gamma-L-Glutamyl-L-cysteinylglycine synonym bmse000185 1 "Glycine, L-gamma-glutamyl-L-cysteinyl-" synonym bmse000185 1 Glutatiol synonym bmse000185 1 "Glycine, N-(N-L-gamma-glutamyl-L-cysteinyl)-" synonym bmse000185 1 GSH synonym bmse000185 1 Ledac synonym bmse000185 1 N-(N-L-gamma-Glutamyl-L-cysteinyl)glycine synonym bmse000185 1 Copren synonym bmse000185 1 gamma-L-Glutamylcysteinylglycine synonym bmse000185 1 Glutinal synonym bmse000185 1 Deltathione synonym bmse000185 1 "Glutathione SH" synonym bmse000185 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 "2-amino-4-[[1-(carboxymethylcarbamoyl)-2-sulfanyl-ethyl]carbamoyl]butanoic acid" IUPAC bmse000185 1 "2-amino-4-[[1-(carboxymethylcarbamoyl)-2-mercapto-ethyl]carbamoyl]butanoic acid" IUPAC_TRADITIONAL bmse000185 1 "2-amino-4-[[[1-[(carboxymethylamino)-oxo-methyl]-2-mercapto-ethyl]amino]-oxo-methyl]butanoic acid" IUPAC_CAS bmse000185 1 "2-amino-4-[[1-(carboxymethylcarbamoyl)-2-sulfanyl-ethyl]carbamoyl]butanoic acid" IUPAC_OPENEYE bmse000185 1 "2-amino-4-[[1-(carboxymethylcarbamoyl)-2-sulfanyl-ethyl]carbamoyl]butanoic acid" IUPAC_SYSTEMATIC bmse000185 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N bmse000185 1 canonical C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N bmse000185 1 stop_ loop_ _Chem_comp_atom.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.Entry_ID _Chem_comp_atom.Comp_ID N1 N ? ? ? ? 4.2690 1.6550 bmse000185 1 C2 C ? ? ? ? 4.2690 0.6550 bmse000185 1 C3 C ? ? ? ? 3.4030 0.1550 bmse000185 1 O4 O ? ? ? ? 3.4030 -0.8450 bmse000185 1 O5 O ? ? ? ? 2.5369 0.6550 bmse000185 1 C6 C ? ? ? ? 5.1350 0.1550 bmse000185 1 C7 C ? ? ? ? 6.0010 0.6550 bmse000185 1 C8 C ? ? ? ? 6.8671 0.1550 bmse000185 1 O9 O ? ? ? ? 6.8671 -0.8450 bmse000185 1 N10 N ? ? ? ? 7.7331 0.6550 bmse000185 1 C11 C ? ? ? ? 8.5991 0.1550 bmse000185 1 C12 C ? ? ? ? 9.4651 0.6550 bmse000185 1 O13 O ? ? ? ? 9.4651 1.6550 bmse000185 1 C14 C ? ? ? ? 8.5991 -0.8450 bmse000185 1 S15 S ? ? ? ? 7.7331 -1.3450 bmse000185 1 N16 N ? ? ? ? 10.3312 0.1550 bmse000185 1 C17 C ? ? ? ? 11.1972 0.6550 bmse000185 1 C18 C ? ? ? ? 12.0632 0.1550 bmse000185 1 O19 O ? ? ? ? 12.0632 -0.8450 bmse000185 1 O20 O ? ? ? ? 12.9292 0.6550 bmse000185 1 H21 H ? ? ? ? 3.7321 1.9650 bmse000185 1 H22 H ? ? ? ? 4.8059 1.9650 bmse000185 1 H23 H ? ? ? ? 4.8059 0.9650 bmse000185 1 H24 H ? ? ? ? 2.0000 0.3450 bmse000185 1 H25 H ? ? ? ? 4.7365 -0.3199 bmse000185 1 H26 H ? ? ? ? 5.5335 -0.3199 bmse000185 1 H27 H ? ? ? ? 6.3996 1.1299 bmse000185 1 H28 H ? ? ? ? 5.6025 1.1299 bmse000185 1 H29 H ? ? ? ? 7.7331 1.2750 bmse000185 1 H30 H ? ? ? ? 8.5991 0.7750 bmse000185 1 H31 H ? ? ? ? 8.8112 -1.4276 bmse000185 1 H32 H ? ? ? ? 9.2097 -0.7373 bmse000185 1 H33 H ? ? ? ? 10.3312 -0.4650 bmse000185 1 H34 H ? ? ? ? 11.5957 1.1299 bmse000185 1 H35 H ? ? ? ? 10.7987 1.1299 bmse000185 1 H36 H ? ? ? ? 13.4662 0.3450 bmse000185 1 H37 H ? ? ? ? 7.7331 -1.9650 bmse000185 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N1 N1 BMRB bmse000185 1 C2 C2 BMRB bmse000185 1 C3 C3 BMRB bmse000185 1 O4 O4 BMRB bmse000185 1 O5 O5 BMRB bmse000185 1 C6 C6 BMRB bmse000185 1 C7 C7 BMRB bmse000185 1 C8 C8 BMRB bmse000185 1 O9 O9 BMRB bmse000185 1 N10 N10 BMRB bmse000185 1 C11 C11 BMRB bmse000185 1 C12 C12 BMRB bmse000185 1 O13 O13 BMRB bmse000185 1 C14 C14 BMRB bmse000185 1 S15 S15 BMRB bmse000185 1 N16 N16 BMRB bmse000185 1 C17 C17 BMRB bmse000185 1 C18 C18 BMRB bmse000185 1 O19 O19 BMRB bmse000185 1 O20 O20 BMRB bmse000185 1 H21 H21 BMRB bmse000185 1 H22 H22 BMRB bmse000185 1 H23 H23 BMRB bmse000185 1 H24 H24 BMRB bmse000185 1 H25 H25 BMRB bmse000185 1 H26 H26 BMRB bmse000185 1 H27 H27 BMRB bmse000185 1 H28 H28 BMRB bmse000185 1 H29 H29 BMRB bmse000185 1 H30 H30 BMRB bmse000185 1 H31 H31 BMRB bmse000185 1 H32 H32 BMRB bmse000185 1 H33 H33 BMRB bmse000185 1 H34 H34 BMRB bmse000185 1 H35 H35 BMRB bmse000185 1 H36 H36 BMRB bmse000185 1 H37 H37 BMRB bmse000185 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 C2 N1 ? bmse000185 1 2 covalent SING N1 H21 ? bmse000185 1 3 covalent SING N1 H22 ? bmse000185 1 4 covalent SING C2 C3 ? bmse000185 1 5 covalent SING C2 C6 ? bmse000185 1 6 covalent SING C2 H23 ? bmse000185 1 7 covalent DOUB C3 O4 ? bmse000185 1 8 covalent SING C3 O5 ? bmse000185 1 9 covalent SING O5 H24 ? bmse000185 1 10 covalent SING C6 C7 ? bmse000185 1 11 covalent SING C6 H25 ? bmse000185 1 12 covalent SING C6 H26 ? bmse000185 1 13 covalent SING C7 C8 ? bmse000185 1 14 covalent SING C7 H27 ? bmse000185 1 15 covalent SING C7 H28 ? bmse000185 1 16 covalent DOUB C8 O9 ? bmse000185 1 17 covalent SING C8 N10 ? bmse000185 1 18 covalent SING C11 N10 ? bmse000185 1 19 covalent SING N10 H29 ? bmse000185 1 20 covalent SING C11 C12 ? bmse000185 1 21 covalent SING C11 C14 ? bmse000185 1 22 covalent SING C11 H30 ? bmse000185 1 23 covalent DOUB C12 O13 ? bmse000185 1 24 covalent SING C12 N16 ? bmse000185 1 25 covalent SING C14 S15 ? bmse000185 1 26 covalent SING C14 H31 ? bmse000185 1 27 covalent SING C14 H32 ? bmse000185 1 28 covalent SING S15 H37 ? bmse000185 1 29 covalent SING N16 C17 ? bmse000185 1 30 covalent SING N16 H33 ? bmse000185 1 31 covalent SING C17 C18 ? bmse000185 1 32 covalent SING C17 H34 ? bmse000185 1 33 covalent SING C17 H35 ? bmse000185 1 34 covalent DOUB C18 O19 ? bmse000185 1 35 covalent SING C18 O20 ? bmse000185 1 36 covalent SING O20 H36 ? bmse000185 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 85165006 sid ? "L-Glutathione reduced" ? "matching entry" ? bmse000185 1 no PubChem 149185 sid ? "L-Glutathione reduced" ? "matching entry" ? bmse000185 1 no PubChem 745 cid ? "L-Glutathione reduced" ? "matching entry" ? bmse000185 1 no PubChem 3353 sid ? "L-Glutathione reduced" ? "matching entry" ? bmse000185 1 no PubChem 124886 cid ? "L-Glutathione reduced" ? "matching entry" ? bmse000185 1 no KEGG C00051 "compound ID" ? "L-Glutathione reduced" ? "matching entry" ? bmse000185 1 no "CAS Registry" 70-18-8 "registry number" ? "L-Glutathione reduced" ? "matching entry" ? bmse000185 1 no CHEBI 16856 ? ? "L-Glutathione reduced" ? "matching entry" ? bmse000185 1 no NSC 400639 ? ? "L-Glutathione reduced" ? "matching entry" ? bmse000185 1 no CCRIS 2094 ? ? "L-Glutathione reduced" ? "matching entry" ? bmse000185 1 no EINECS 200-725-4 ? ? "L-Glutathione reduced" ? "matching entry" ? bmse000185 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 bmse000185 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000185 _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 "Glutathione reduced" "natural abundance" 1 $L_glutathione_reduced ? Solute 100 ? ? mM ? sigma/aldrich "Glutathione reduced" ? bmse000185 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000185 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000185 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000185 1 5 DSS ? ? ? ? Reference 500 ? ? uM ? ? ? ? bmse000185 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000185 _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 "Glutathione reduced" "natural abundance" 1 $L_glutathione_reduced ? Solute 0.5 ? ? mM ? sigma/aldrich "Glutathione reduced" ? bmse000185 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000185 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000185 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000185 2 5 DSS ? ? ? ? Reference 2.5 ? ? uM ? ? ? ? bmse000185 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000185 _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 "Glutathione reduced" "natural abundance" 1 $L_glutathione_reduced ? Solute 2.0 ? ? mM ? sigma/aldrich "Glutathione reduced" ? bmse000185 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000185 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000185 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000185 3 5 DSS ? ? ? ? Reference 10 ? ? uM ? ? ? ? bmse000185 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 bmse000185 _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 7.4 ? pH bmse000185 1 temperature 298 ? K bmse000185 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000185 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000185 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000185 1 Processing bmse000185 1 "Data analysis" bmse000185 1 "Peak picking" bmse000185 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000185 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000185 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000185 2 "Peak picking" bmse000185 2 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000185 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000185 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H, 0.5 mM" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000185 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000185 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000185 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000185 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000185 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000185 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000185 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000185 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000185 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000185 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000185 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/L_glutathione_reduced/nmr/bmse000185/1H.5/* "Time-domain (raw spectral data)" ? bmse000185 1 1 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/1H.5/00.png "Spectral image" ? bmse000185 1 1 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/1H.5/01.png "Spectral image" ? bmse000185 1 2 standards/L_glutathione_reduced/nmr/bmse000185/1H_2/* "Time-domain (raw spectral data)" ? bmse000185 1 2 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/1H_2/00.png "Spectral image" ? bmse000185 1 2 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/1H_2/01.png "Spectral image" ? bmse000185 1 3 standards/L_glutathione_reduced/nmr/bmse000185/1H/* "Time-domain (raw spectral data)" ? bmse000185 1 3 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/1H/00.png "Spectral image" ? bmse000185 1 3 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/1H/01.png "Spectral image" ? bmse000185 1 4 standards/L_glutathione_reduced/nmr/bmse000185/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000185 1 4 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000185 1 4 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000185 1 5 standards/L_glutathione_reduced/nmr/bmse000185/13C/* "Time-domain (raw spectral data)" ? bmse000185 1 5 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/13C/00.png "Spectral image" ? bmse000185 1 5 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/13C/01.png "Spectral image" ? bmse000185 1 5 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/13C/02.png "Spectral image" ? bmse000185 1 6 standards/L_glutathione_reduced/nmr/bmse000185/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000185 1 6 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000185 1 6 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000185 1 7 standards/L_glutathione_reduced/nmr/bmse000185/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000185 1 7 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000185 1 7 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000185 1 8 standards/L_glutathione_reduced/nmr/bmse000185/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000185 1 8 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000185 1 8 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000185 1 9 standards/L_glutathione_reduced/nmr/bmse000185/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000185 1 9 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000185 1 9 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000185 1 9 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/1H_13C_HMBC/02.png "Spectral image" ? bmse000185 1 10 standards/L_glutathione_reduced/nmr/bmse000185/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000185 1 10 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000185 1 10 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000185 1 11 standards/L_glutathione_reduced/nmr/bmse000185/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000185 1 11 standards/L_glutathione_reduced/nmr/bmse000185/spectra_png/1H_13C_HSQC_SW_small/ "Spectral image" ? bmse000185 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000185 _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 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000185 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000185 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000185 _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 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H, 0.5 mM" 1 $sample_1 bmse000185 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000185 1 3 "1D 1H" 1 $sample_1 bmse000185 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000185 1 5 "1D 13C" 1 $sample_1 bmse000185 1 6 "1D DEPT90" 1 $sample_1 bmse000185 1 7 "1D DEPT135" 1 $sample_1 bmse000185 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000185 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000185 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000185 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 ? ? bmse000185 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C2 C 13 56.790 ? ? 1 ? ? ? C2 ? bmse000185 1 2 1 1 1 C3 C 13 176.831 ? ? 1 ? ? ? C3 ? bmse000185 1 3 1 1 1 C6 C 13 28.886 ? ? 1 ? ? ? C6 ? bmse000185 1 4 1 1 1 C7 C 13 34.025 ? ? 1 ? ? ? C7 ? bmse000185 1 5 1 1 1 C8 C 13 177.716 ? ? 1 ? ? ? C8 ? bmse000185 1 6 1 1 1 C11 C 13 58.430 ? ? 1 ? ? ? C11 ? bmse000185 1 7 1 1 1 C12 C 13 174.509 ? ? 1 ? ? ? C12 ? bmse000185 1 8 1 1 1 C14 C 13 28.269 ? ? 1 ? ? ? C14 ? bmse000185 1 9 1 1 1 C17 C 13 46.049 ? ? 1 ? ? ? C17 ? bmse000185 1 10 1 1 1 C18 C 13 179.100 ? ? 1 ? ? ? C18 ? bmse000185 1 11 1 1 1 H23 H 1 3.766 ? ? 4 ? ? ? H23 ? bmse000185 1 12 1 1 1 H25 H 1 2.158 ? ? 1 ? ? ? H25 ? bmse000185 1 13 1 1 1 H26 H 1 2.158 ? ? 1 ? ? ? H26 ? bmse000185 1 14 1 1 1 H27 H 1 2.548 ? ? 1 ? ? ? H27 ? bmse000185 1 15 1 1 1 H28 H 1 2.548 ? ? 1 ? ? ? H28 ? bmse000185 1 16 1 1 1 H30 H 1 4.557 ? ? 1 ? ? ? H30 ? bmse000185 1 17 1 1 1 H31 H 1 2.943 ? ? 1 ? ? ? H31 ? bmse000185 1 18 1 1 1 H32 H 1 2.943 ? ? 1 ? ? ? H32 ? bmse000185 1 19 1 1 1 H34 H 1 3.766 ? ? 4 ? ? ? H34 ? bmse000185 1 20 1 1 1 H35 H 1 3.766 ? ? 4 ? ? ? H35 ? bmse000185 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 11 bmse000185 1 1 19 bmse000185 1 1 20 bmse000185 1 stop_ save_ save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000185 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H, 0.5 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000185 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000185 1 2 $software_2 ? ? bmse000185 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000185 1 2 ? ? bmse000185 1 3 ? ? bmse000185 1 4 ? ? bmse000185 1 5 ? ? bmse000185 1 6 ? ? bmse000185 1 7 ? ? bmse000185 1 8 ? ? bmse000185 1 9 ? ? bmse000185 1 10 ? ? bmse000185 1 11 ? ? bmse000185 1 12 ? ? bmse000185 1 13 ? ? bmse000185 1 14 ? ? bmse000185 1 15 ? ? bmse000185 1 16 ? ? bmse000185 1 17 ? ? bmse000185 1 18 ? ? bmse000185 1 19 ? ? bmse000185 1 20 ? ? bmse000185 1 21 ? ? bmse000185 1 22 ? ? bmse000185 1 23 ? ? bmse000185 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.80 ? Height bmse000185 1 2 0.98 ? Height bmse000185 1 3 1.07 ? Height bmse000185 1 4 0.83 ? Height bmse000185 1 5 11.05 ? Height bmse000185 1 6 0.70 ? Height bmse000185 1 7 0.75 ? Height bmse000185 1 8 2.70 ? Height bmse000185 1 9 2.57 ? Height bmse000185 1 10 2.72 ? Height bmse000185 1 11 2.50 ? Height bmse000185 1 12 0.64 ? Height bmse000185 1 13 0.68 ? Height bmse000185 1 14 1.28 ? Height bmse000185 1 15 1.25 ? Height bmse000185 1 16 2.65 ? Height bmse000185 1 17 2.47 ? Height bmse000185 1 18 1.53 ? Height bmse000185 1 19 1.46 ? Height bmse000185 1 20 1.45 ? Height bmse000185 1 21 3.32 ? Height bmse000185 1 22 3.17 ? Height bmse000185 1 23 1.18 ? Height bmse000185 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.5708 ? bmse000185 1 2 1 4.5605 ? bmse000185 1 3 1 4.5569 ? bmse000185 1 4 1 4.5464 ? bmse000185 1 5 1 3.7683 ? bmse000185 1 6 1 2.9816 ? bmse000185 1 7 1 2.9713 ? bmse000185 1 8 1 2.9533 ? bmse000185 1 9 1 2.9430 ? bmse000185 1 10 1 2.9385 ? bmse000185 1 11 1 2.9242 ? bmse000185 1 12 1 2.9101 ? bmse000185 1 13 1 2.8959 ? bmse000185 1 14 1 2.5674 ? bmse000185 1 15 1 2.5594 ? bmse000185 1 16 1 2.5522 ? bmse000185 1 17 1 2.5439 ? bmse000185 1 18 1 2.5365 ? bmse000185 1 19 1 2.5291 ? bmse000185 1 20 1 2.1774 ? bmse000185 1 21 1 2.1623 ? bmse000185 1 22 1 2.1493 ? bmse000185 1 23 1 2.1340 ? bmse000185 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000185 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000185 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000185 2 2 $software_2 ? ? bmse000185 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000185 2 2 ? ? bmse000185 2 3 ? ? bmse000185 2 4 ? ? bmse000185 2 5 ? ? bmse000185 2 6 ? ? bmse000185 2 7 ? ? bmse000185 2 8 ? ? bmse000185 2 9 ? ? bmse000185 2 10 ? ? bmse000185 2 11 ? ? bmse000185 2 12 ? ? bmse000185 2 13 ? ? bmse000185 2 14 ? ? bmse000185 2 15 ? ? bmse000185 2 16 ? ? bmse000185 2 17 ? ? bmse000185 2 18 ? ? bmse000185 2 19 ? ? bmse000185 2 20 ? ? bmse000185 2 21 ? ? bmse000185 2 22 ? ? bmse000185 2 23 ? ? bmse000185 2 24 ? ? bmse000185 2 25 ? ? bmse000185 2 26 ? ? bmse000185 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.07 ? Height bmse000185 2 2 1.28 ? Height bmse000185 2 3 1.41 ? Height bmse000185 2 4 1.11 ? Height bmse000185 2 5 1.79 ? Height bmse000185 2 6 15.00 ? Height bmse000185 2 7 1.09 ? Height bmse000185 2 8 1.84 ? Height bmse000185 2 9 0.84 ? Height bmse000185 2 10 0.93 ? Height bmse000185 2 11 3.42 ? Height bmse000185 2 12 3.35 ? Height bmse000185 2 13 3.46 ? Height bmse000185 2 14 3.13 ? Height bmse000185 2 15 0.80 ? Height bmse000185 2 16 0.86 ? Height bmse000185 2 17 1.58 ? Height bmse000185 2 18 1.56 ? Height bmse000185 2 19 3.26 ? Height bmse000185 2 20 3.04 ? Height bmse000185 2 21 1.85 ? Height bmse000185 2 22 1.79 ? Height bmse000185 2 23 1.79 ? Height bmse000185 2 24 4.04 ? Height bmse000185 2 25 3.89 ? Height bmse000185 2 26 1.44 ? Height bmse000185 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.5727 ? bmse000185 2 2 1 4.5623 ? bmse000185 2 3 1 4.5587 ? bmse000185 2 4 1 4.5483 ? bmse000185 2 5 1 3.7814 ? bmse000185 2 6 1 3.7689 ? bmse000185 2 7 1 3.7613 ? bmse000185 2 8 1 3.7562 ? bmse000185 2 9 1 2.9822 ? bmse000185 2 10 1 2.9719 ? bmse000185 2 11 1 2.9539 ? bmse000185 2 12 1 2.9435 ? bmse000185 2 13 1 2.9396 ? bmse000185 2 14 1 2.9253 ? bmse000185 2 15 1 2.9112 ? bmse000185 2 16 1 2.8970 ? bmse000185 2 17 1 2.5678 ? bmse000185 2 18 1 2.5592 ? bmse000185 2 19 1 2.5526 ? bmse000185 2 20 1 2.5436 ? bmse000185 2 21 1 2.5369 ? bmse000185 2 22 1 2.5288 ? bmse000185 2 23 1 2.1781 ? bmse000185 2 24 1 2.1630 ? bmse000185 2 25 1 2.1500 ? bmse000185 2 26 1 2.1347 ? bmse000185 2 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000185 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000185 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000185 3 2 $software_2 ? ? bmse000185 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000185 3 2 ? ? bmse000185 3 3 ? ? bmse000185 3 4 ? ? bmse000185 3 5 ? ? bmse000185 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000185 3 2 3 0.5 integration bmse000185 3 3 2 0.5 integration bmse000185 3 4 2 0.5 integration bmse000185 3 5 2 0.5 integration bmse000185 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.557 ? ? ? t bmse000185 3 2 1 3.766 ? ? ? m bmse000185 3 3 1 2.943 ? ? ? m bmse000185 3 4 1 2.548 ? ? ? sxt bmse000185 3 5 1 2.158 ? ? ? q bmse000185 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.557 ? ? ? 1 1 1 1 H30 ? bmse000185 3 2 1 ? ? 3.766 ? ? ? 1 1 1 1 H23 ? bmse000185 3 2 1 ? ? 3.766 ? ? ? 1 1 1 1 H34 ? bmse000185 3 2 1 ? ? 3.766 ? ? ? 1 1 1 1 H35 ? bmse000185 3 3 1 ? ? 2.943 ? ? ? 1 1 1 1 H31 ? bmse000185 3 3 1 ? ? 2.943 ? ? ? 1 1 1 1 H32 ? bmse000185 3 4 1 ? ? 2.548 ? ? ? 1 1 1 1 H27 ? bmse000185 3 4 1 ? ? 2.548 ? ? ? 1 1 1 1 H28 ? bmse000185 3 5 1 ? ? 2.158 ? ? ? 1 1 1 1 H25 ? bmse000185 3 5 1 ? ? 2.158 ? ? ? 1 1 1 1 H26 ? bmse000185 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000185 3 2 ? ? bmse000185 3 3 ? ? bmse000185 3 4 ? ? bmse000185 3 5 ? ? bmse000185 3 6 ? ? bmse000185 3 7 ? ? bmse000185 3 8 ? ? bmse000185 3 9 ? ? bmse000185 3 10 ? ? bmse000185 3 11 ? ? bmse000185 3 12 ? ? bmse000185 3 13 ? ? bmse000185 3 14 ? ? bmse000185 3 15 ? ? bmse000185 3 16 ? ? bmse000185 3 17 ? ? bmse000185 3 18 ? ? bmse000185 3 19 ? ? bmse000185 3 20 ? ? bmse000185 3 21 ? ? bmse000185 3 22 ? ? bmse000185 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 19599374 ? Height bmse000185 3 2 29076698 ? Height bmse000185 3 3 19782216 ? Height bmse000185 3 4 198992752 ? Height bmse000185 3 5 10732809 ? Height bmse000185 3 6 12284254 ? Height bmse000185 3 7 45481704 ? Height bmse000185 3 8 54342848 ? Height bmse000185 3 9 52821168 ? Height bmse000185 3 10 41978464 ? Height bmse000185 3 11 11465134 ? Height bmse000185 3 12 10958531 ? Height bmse000185 3 13 8156285 ? Height bmse000185 3 14 23795388 ? Height bmse000185 3 15 54291740 ? Height bmse000185 3 16 60560372 ? Height bmse000185 3 17 28422154 ? Height bmse000185 3 18 8739812 ? Height bmse000185 3 19 27209254 ? Height bmse000185 3 20 64132904 ? Height bmse000185 3 21 60891208 ? Height bmse000185 3 22 22079082 ? Height bmse000185 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.569 ? bmse000185 3 2 1 4.557 ? bmse000185 3 3 1 4.544 ? bmse000185 3 4 1 3.766 ? bmse000185 3 5 1 2.983 ? bmse000185 3 6 1 2.972 ? bmse000185 3 7 1 2.954 ? bmse000185 3 8 1 2.943 ? bmse000185 3 9 1 2.940 ? bmse000185 3 10 1 2.925 ? bmse000185 3 11 1 2.911 ? bmse000185 3 12 1 2.897 ? bmse000185 3 13 1 2.583 ? bmse000185 3 14 1 2.568 ? bmse000185 3 15 1 2.553 ? bmse000185 3 16 1 2.539 ? bmse000185 3 17 1 2.525 ? bmse000185 3 18 1 2.509 ? bmse000185 3 19 1 2.178 ? bmse000185 3 20 1 2.163 ? bmse000185 3 21 1 2.150 ? bmse000185 3 22 1 2.135 ? bmse000185 3 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000185 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000185 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000185 4 2 $software_2 ? ? bmse000185 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000185 4 2 ? ? bmse000185 4 3 ? ? bmse000185 4 4 ? ? bmse000185 4 5 ? ? bmse000185 4 6 ? ? bmse000185 4 7 ? ? bmse000185 4 8 ? ? bmse000185 4 9 ? ? bmse000185 4 10 ? ? bmse000185 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 179.100 ? ? ? ? bmse000185 4 2 1 177.716 ? ? ? ? bmse000185 4 3 1 176.831 ? ? ? ? bmse000185 4 4 1 174.509 ? ? ? ? bmse000185 4 5 1 58.430 ? ? ? ? bmse000185 4 6 1 56.790 ? ? ? ? bmse000185 4 7 1 46.049 ? ? ? ? bmse000185 4 8 1 34.025 ? ? ? ? bmse000185 4 9 1 28.886 ? ? ? ? bmse000185 4 10 1 28.269 ? ? ? ? bmse000185 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 179.100 ? ? ? 1 1 1 1 C18 ? bmse000185 4 2 1 ? ? 177.716 ? ? ? 1 1 1 1 C8 ? bmse000185 4 3 1 ? ? 176.831 ? ? ? 1 1 1 1 C3 ? bmse000185 4 4 1 ? ? 174.509 ? ? ? 1 1 1 1 C12 ? bmse000185 4 5 1 ? ? 58.430 ? ? ? 1 1 1 1 C11 ? bmse000185 4 6 1 ? ? 56.790 ? ? ? 1 1 1 1 C2 ? bmse000185 4 7 1 ? ? 46.049 ? ? ? 1 1 1 1 C17 ? bmse000185 4 8 1 ? ? 34.025 ? ? ? 1 1 1 1 C7 ? bmse000185 4 9 1 ? ? 28.886 ? ? ? 1 1 1 1 C6 ? bmse000185 4 10 1 ? ? 28.269 ? ? ? 1 1 1 1 C14 ? bmse000185 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000185 4 2 ? ? bmse000185 4 3 ? ? bmse000185 4 4 ? ? bmse000185 4 5 ? ? bmse000185 4 6 ? ? bmse000185 4 7 ? ? bmse000185 4 8 ? ? bmse000185 4 9 ? ? bmse000185 4 10 ? ? bmse000185 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 99876080 ? Height bmse000185 4 2 113669440 ? Height bmse000185 4 3 97979048 ? Height bmse000185 4 4 87371600 ? Height bmse000185 4 5 148780704 ? Height bmse000185 4 6 190317600 ? Height bmse000185 4 7 153422352 ? Height bmse000185 4 8 178912736 ? Height bmse000185 4 9 173260192 ? Height bmse000185 4 10 121749448 ? Height bmse000185 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 179.120 ? bmse000185 4 2 1 177.739 ? bmse000185 4 3 1 176.850 ? bmse000185 4 4 1 174.533 ? bmse000185 4 5 1 58.451 ? bmse000185 4 6 1 56.810 ? bmse000185 4 7 1 46.067 ? bmse000185 4 8 1 34.044 ? bmse000185 4 9 1 28.903 ? bmse000185 4 10 1 28.282 ? bmse000185 4 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000185 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000185 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000185 5 2 $software_2 ? ? bmse000185 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000185 5 2 ? ? bmse000185 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 58.432 ? ? ? ? bmse000185 5 2 1 56.790 ? ? ? ? bmse000185 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 58.432 ? ? ? 1 1 1 1 C11 ? bmse000185 5 2 1 ? ? 56.790 ? ? ? 1 1 1 1 C2 ? bmse000185 5 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000185 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000185 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000185 6 2 $software_2 ? ? bmse000185 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000185 6 2 ? ? bmse000185 6 3 ? ? bmse000185 6 4 ? ? bmse000185 6 5 ? ? bmse000185 6 6 ? ? bmse000185 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 58.429 ? positive ? ? bmse000185 6 2 1 56.788 ? positive ? ? bmse000185 6 3 1 46.049 ? negative ? ? bmse000185 6 4 1 34.022 ? negative ? ? bmse000185 6 5 1 28.886 ? negative ? ? bmse000185 6 6 1 28.268 ? negative ? ? bmse000185 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 58.429 ? ? ? 1 1 1 1 C11 ? bmse000185 6 2 1 ? ? 56.788 ? ? ? 1 1 1 1 C2 ? bmse000185 6 3 1 ? ? 46.049 ? ? ? 1 1 1 1 C17 ? bmse000185 6 4 1 ? ? 34.022 ? ? ? 1 1 1 1 C7 ? bmse000185 6 5 1 ? ? 28.886 ? ? ? 1 1 1 1 C6 ? bmse000185 6 6 1 ? ? 28.268 ? ? ? 1 1 1 1 C14 ? bmse000185 6 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000185 _Spectral_peak_list.ID 7 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000185 7 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000185 7 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000185 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000185 7 2 ? ? bmse000185 7 3 ? ? bmse000185 7 4 ? ? bmse000185 7 5 ? ? bmse000185 7 6 ? ? bmse000185 7 7 ? ? bmse000185 7 8 ? ? bmse000185 7 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.562 ? ? ? 1JCH bmse000185 7 1 2 58.468 ? ? ? 1JCH bmse000185 7 2 1 3.778 ? ? ? 1JCH bmse000185 7 2 2 56.801 ? ? ? 1JCH bmse000185 7 3 1 3.768 ? ? ? 1JCH bmse000185 7 3 2 46.049 ? ? ? 1JCH bmse000185 7 4 1 2.553 ? ? ? 1JCH bmse000185 7 4 2 34.040 ? ? ? 1JCH bmse000185 7 5 1 2.163 ? ? ? 1JCH bmse000185 7 5 2 28.858 ? ? ? 1JCH bmse000185 7 6 1 2.944 ? ? ? 1JCH bmse000185 7 6 2 28.268 ? ? ? 1JCH bmse000185 7 7 1 2.150 ? ? ? LR bmse000185 7 7 2 34.040 ? ? ? LR bmse000185 7 8 1 2.553 ? ? ? LR bmse000185 7 8 2 28.851 ? ? ? LR bmse000185 7 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.562 ? ? ? 1 1 1 1 H30 ? bmse000185 7 1 2 ? ? 58.468 ? ? ? 1 1 1 1 C11 ? bmse000185 7 2 1 ? ? 3.778 ? ? ? 1 1 1 1 H23 ? bmse000185 7 2 2 ? ? 56.801 ? ? ? 1 1 1 1 C2 ? bmse000185 7 3 1 ? ? 3.768 ? ? ? 1 1 1 1 H34 ? bmse000185 7 3 1 ? ? 3.768 ? ? ? 1 1 1 1 H35 ? bmse000185 7 3 2 ? ? 46.049 ? ? ? 1 1 1 1 C17 ? bmse000185 7 4 1 ? ? 2.553 ? ? ? 1 1 1 1 H27 ? bmse000185 7 4 1 ? ? 2.553 ? ? ? 1 1 1 1 H28 ? bmse000185 7 4 2 ? ? 34.040 ? ? ? 1 1 1 1 C7 ? bmse000185 7 5 1 ? ? 2.163 ? ? ? 1 1 1 1 H25 ? bmse000185 7 5 1 ? ? 2.163 ? ? ? 1 1 1 1 H26 ? bmse000185 7 5 2 ? ? 28.858 ? ? ? 1 1 1 1 C6 ? bmse000185 7 6 1 ? ? 2.944 ? ? ? 1 1 1 1 H31 ? bmse000185 7 6 1 ? ? 2.944 ? ? ? 1 1 1 1 H32 ? bmse000185 7 6 2 ? ? 28.268 ? ? ? 1 1 1 1 C14 ? bmse000185 7 7 1 ? ? 2.150 ? ? ? 1 1 1 1 H25 ? bmse000185 7 7 1 ? ? 2.150 ? ? ? 1 1 1 1 H26 ? bmse000185 7 7 2 ? ? 34.040 ? ? ? 1 1 1 1 C7 ? bmse000185 7 8 1 ? ? 2.553 ? ? ? 1 1 1 1 H27 ? bmse000185 7 8 1 ? ? 2.553 ? ? ? 1 1 1 1 H28 ? bmse000185 7 8 2 ? ? 28.851 ? ? ? 1 1 1 1 C6 ? bmse000185 7 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000185 _Spectral_peak_list.ID 8 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 9 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000185 8 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000185 8 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000185 8 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000185 8 2 ? ? bmse000185 8 3 ? ? bmse000185 8 4 ? ? bmse000185 8 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.760 ? ? ? LR bmse000185 8 1 2 178.958 ? ? ? LR bmse000185 8 2 1 3.761 ? ? ? LR bmse000185 8 2 2 174.573 ? ? ? LR bmse000185 8 3 1 2.944 ? ? ? LR bmse000185 8 3 2 174.558 ? ? ? LR bmse000185 8 4 1 2.942 ? ? ? LR bmse000185 8 4 2 58.241 ? ? ? LR bmse000185 8 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 3.760 ? ? ? 1 1 1 1 H34 ? bmse000185 8 1 1 ? ? 3.760 ? ? ? 1 1 1 1 H35 ? bmse000185 8 1 2 ? ? 178.958 ? ? ? 1 1 1 1 C18 ? bmse000185 8 2 1 ? ? 3.761 ? ? ? 1 1 1 1 H34 ? bmse000185 8 2 1 ? ? 3.761 ? ? ? 1 1 1 1 H35 ? bmse000185 8 2 2 ? ? 174.573 ? ? ? 1 1 1 1 C12 ? bmse000185 8 3 1 ? ? 2.944 ? ? ? 1 1 1 1 H31 ? bmse000185 8 3 1 ? ? 2.944 ? ? ? 1 1 1 1 H32 ? bmse000185 8 3 2 ? ? 174.558 ? ? ? 1 1 1 1 C12 ? bmse000185 8 4 1 ? ? 2.942 ? ? ? 1 1 1 1 H31 ? bmse000185 8 4 1 ? ? 2.942 ? ? ? 1 1 1 1 H32 ? bmse000185 8 4 2 ? ? 58.241 ? ? ? 1 1 1 1 C11 ? bmse000185 8 stop_ save_