data_bmse000906 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000906 _Entry.Title L_glutathione_oxidized _Entry.Version_type update _Entry.Submission_date 2012-02-28 _Entry.Accession_date 2012-02-28 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-02-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name L_glutathione_oxidized 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. ? ? bmse000906 2 Mark Anderson M. E. ? bmse000906 3 John Markley J. L. ? bmse000906 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse000906 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000906 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000906 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 12 bmse000906 "1H chemical shifts" 20 bmse000906 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-02-28 2012-02-28 original BMRB "Original spectra from BMRB" bmse000906 2 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 144080908 to database loop" bmse000906 3 2012-10-12 2012-10-12 update BMRB "Set assigned_chemical_shifts with data from bmse000170" bmse000906 4 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000906 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000906 _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. ? bmse000906 1 2 T. Barrett T. ? ? bmse000906 1 3 D. Benson D. A. ? bmse000906 1 4 S. Bryant S. H. ? bmse000906 1 5 K. Canese K. ? ? bmse000906 1 6 V. Chetvenin V. ? ? bmse000906 1 7 D. Church D. M. ? bmse000906 1 8 M. DiCuccio M. ? ? bmse000906 1 9 R. Edgar R. ? ? bmse000906 1 10 S. Federhen S. ? ? bmse000906 1 11 L. Geer L. Y. ? bmse000906 1 12 W. Helmberg W. ? ? bmse000906 1 13 Y. Kapustin Y. ? ? bmse000906 1 14 D. Kenton D. L. ? bmse000906 1 15 O. Khovayko O. ? ? bmse000906 1 16 D. Lipman D. J. ? bmse000906 1 17 T. Madden T. L. ? bmse000906 1 18 D. Maglott D. R. ? bmse000906 1 19 J. Ostell J. ? ? bmse000906 1 20 K. Pruitt K. D. ? bmse000906 1 21 G. Schuler G. D. ? bmse000906 1 22 L. Schriml L. M. ? bmse000906 1 23 E. Sequeira E. ? ? bmse000906 1 24 S. Sherry S. T. ? bmse000906 1 25 K. Sirotkin K. ? ? bmse000906 1 26 A. Souvorov A. ? ? bmse000906 1 27 G. Starchenko G. ? ? bmse000906 1 28 T. Suzek T. O. ? bmse000906 1 29 R. Tatusov R. ? ? bmse000906 1 30 T. Tatusova T. A. ? bmse000906 1 31 L. Bagner L. ? ? bmse000906 1 32 E. Yaschenko E. ? ? bmse000906 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000906 _Assembly.ID 1 _Assembly.Name 'L(-)-Glutathione, oxidized' _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_oxidized 1 $L_glutathione_oxidized yes native no no . . . bmse000906 1 stop_ save_ save_L_glutathione_oxidized _Entity.Sf_category entity _Entity.Sf_framecode L_glutathione_oxidized _Entity.Entry_ID bmse000906 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'L(-)-Glutathione, oxidized' _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 bmse000906 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 bmse000906 _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_oxidized . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000906 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 bmse000906 _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_oxidized . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000906 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000906 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'L(-)-Glutathione, oxidized' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/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 'C20 H32 N6 O12 S2' _Chem_comp.Formula_weight 612.6310800000 _Chem_comp.Formula_mono_iso_wt_nat 612.151961904 _Chem_comp.Formula_mono_iso_wt_13C 632.21905866 _Chem_comp.Formula_mono_iso_wt_15N 618.134171263 _Chem_comp.Formula_mono_iso_wt_13C_15N 638.2012680188 _Chem_comp.Image_file_name standards/L_glutathione_oxidized/lit/3427.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_oxidized/lit/3427.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 "L-Oxidized glutathione" synonym bmse000906 1 Bi(glutathion-S-yl) synonym bmse000906 1 "Oxidized glutathione" synonym bmse000906 1 "S,S'-Ethylenebis(glutathione)" synonym bmse000906 1 "Oxiglutationa [INN-Spanish]" synonym bmse000906 1 N-(N-gamma-Glutamyl-cysteinyl)glycine-(2,2)-disulfide synonym bmse000906 1 GSSG synonym bmse000906 1 "Glutathione disulfide" synonym bmse000906 1 "Glutathione disulphide" synonym bmse000906 1 Glutathione-ssg synonym bmse000906 1 "Glutathone disulfide" synonym bmse000906 1 "Oxiglutatione [INN]" synonym bmse000906 1 "Oxiglutationum [INN-Latin]" synonym bmse000906 1 "Bis(gamma-glutamyl-L-cysteinylglycine) disulfide" synonym bmse000906 1 "N,N'-(Dithiobis((R)-1-((carboxymethyl)carbamoyl)ethylene))di-L-glutamine" synonym bmse000906 1 Oxigluthione synonym bmse000906 1 "Glutamine, N,N'-(dithiobis(1-((carboxymethyl)carbamoyl)ethylene))di-, L-" synonym bmse000906 1 "Glutathione, oxidized" synonym bmse000906 1 "Glycine, L-gamma-glutamyl-L-cysteinyl-, (2,2')-disulfide" synonym bmse000906 1 Oxiglutatione synonym bmse000906 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 ; (2S)-2-amino-4-[[(1R)-2-[(2R)-2-[[(4S)-4-amino-4-carboxy-butanoyl]amino]-2-(carboxymethylcarbamoyl)ethyl]disulfanyl-1-(carboxymethylcarbamoyl)ethyl]carbamoyl]butanoic acid ; IUPAC bmse000906 1 ; (2S)-2-amino-4-[[[(1R)-2-[(2R)-2-[[(4S)-4-amino-4-carboxy-1-oxo-butyl]amino]-2-[(carboxymethylamino)-oxo-methyl]ethyl]disulfanyl-1-[(carboxymethylamino)-oxo-methyl]ethyl]amino]-oxo-methyl]butanoic acid ; IUPAC_CAS bmse000906 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)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N bmse000906 1 canonical C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N bmse000906 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 5.4050 bmse000906 1 C2 C ? ? ? ? 4.2690 4.4050 bmse000906 1 C3 C ? ? ? ? 3.4030 3.9050 bmse000906 1 O4 O ? ? ? ? 3.4030 2.9050 bmse000906 1 O5 O ? ? ? ? 2.5369 4.4050 bmse000906 1 C6 C ? ? ? ? 5.1350 3.9050 bmse000906 1 C7 C ? ? ? ? 6.0010 4.4050 bmse000906 1 C8 C ? ? ? ? 6.8671 3.9050 bmse000906 1 O9 O ? ? ? ? 6.8671 2.9050 bmse000906 1 N10 N ? ? ? ? 7.7331 4.4050 bmse000906 1 C11 C ? ? ? ? 8.5991 3.9050 bmse000906 1 C12 C ? ? ? ? 9.4651 4.4050 bmse000906 1 O13 O ? ? ? ? 9.4651 5.4050 bmse000906 1 C14 C ? ? ? ? 8.5991 2.9050 bmse000906 1 S15 S ? ? ? ? 7.7331 2.4050 bmse000906 1 N16 N ? ? ? ? 10.3312 3.9050 bmse000906 1 C17 C ? ? ? ? 11.1972 4.4050 bmse000906 1 C18 C ? ? ? ? 12.0632 3.9050 bmse000906 1 O19 O ? ? ? ? 12.0632 2.9050 bmse000906 1 O20 O ? ? ? ? 12.9292 4.4050 bmse000906 1 N21 N ? ? ? ? 5.1350 -0.0950 bmse000906 1 C22 C ? ? ? ? 4.2690 -0.5950 bmse000906 1 C23 C ? ? ? ? 3.4030 -0.0950 bmse000906 1 O24 O ? ? ? ? 3.4030 0.9050 bmse000906 1 O25 O ? ? ? ? 2.5369 -0.5950 bmse000906 1 C26 C ? ? ? ? 6.0010 -0.5950 bmse000906 1 O27 O ? ? ? ? 6.0010 -1.5950 bmse000906 1 C28 C ? ? ? ? 6.8671 -0.0950 bmse000906 1 N29 N ? ? ? ? 7.7331 -0.5950 bmse000906 1 C30 C ? ? ? ? 6.8671 0.9050 bmse000906 1 S31 S ? ? ? ? 7.7331 1.4050 bmse000906 1 C32 C ? ? ? ? 9.4651 -3.5950 bmse000906 1 C33 C ? ? ? ? 9.4651 -4.5950 bmse000906 1 O34 O ? ? ? ? 8.5991 -5.0950 bmse000906 1 O35 O ? ? ? ? 10.3312 -5.0950 bmse000906 1 N36 N ? ? ? ? 10.3312 -3.0950 bmse000906 1 C37 C ? ? ? ? 8.5991 -3.0950 bmse000906 1 C38 C ? ? ? ? 8.5991 -2.0950 bmse000906 1 C39 C ? ? ? ? 7.7331 -1.5950 bmse000906 1 O40 O ? ? ? ? 6.8671 -2.0950 bmse000906 1 H41 H ? ? ? ? 3.7321 5.7150 bmse000906 1 H42 H ? ? ? ? 4.8059 5.7150 bmse000906 1 H43 H ? ? ? ? 4.8059 4.7150 bmse000906 1 H44 H ? ? ? ? 2.0000 4.0950 bmse000906 1 H45 H ? ? ? ? 4.7365 3.4301 bmse000906 1 H46 H ? ? ? ? 5.5335 3.4301 bmse000906 1 H47 H ? ? ? ? 6.3996 4.8799 bmse000906 1 H48 H ? ? ? ? 5.6025 4.8799 bmse000906 1 H49 H ? ? ? ? 7.7331 5.0250 bmse000906 1 H50 H ? ? ? ? 8.0622 3.5950 bmse000906 1 H51 H ? ? ? ? 8.8112 2.3224 bmse000906 1 H52 H ? ? ? ? 9.2097 3.0127 bmse000906 1 H53 H ? ? ? ? 10.3312 3.2850 bmse000906 1 H54 H ? ? ? ? 11.5957 4.8799 bmse000906 1 H55 H ? ? ? ? 10.7987 4.8799 bmse000906 1 H56 H ? ? ? ? 13.4662 4.0950 bmse000906 1 H57 H ? ? ? ? 5.1350 0.5250 bmse000906 1 H58 H ? ? ? ? 3.8705 -1.0699 bmse000906 1 H59 H ? ? ? ? 4.6675 -1.0699 bmse000906 1 H60 H ? ? ? ? 2.0000 -0.2850 bmse000906 1 H61 H ? ? ? ? 7.4040 0.2150 bmse000906 1 H62 H ? ? ? ? 8.2700 -0.2850 bmse000906 1 H63 H ? ? ? ? 6.6550 1.4876 bmse000906 1 H64 H ? ? ? ? 6.2565 0.7973 bmse000906 1 H65 H ? ? ? ? 10.0021 -3.9050 bmse000906 1 H66 H ? ? ? ? 10.3312 -5.7150 bmse000906 1 H67 H ? ? ? ? 10.8681 -3.4050 bmse000906 1 H68 H ? ? ? ? 10.3312 -2.4750 bmse000906 1 H69 H ? ? ? ? 7.9885 -2.9873 bmse000906 1 H70 H ? ? ? ? 8.3871 -3.6776 bmse000906 1 H71 H ? ? ? ? 9.2097 -2.2027 bmse000906 1 H72 H ? ? ? ? 8.8112 -1.5124 bmse000906 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 bmse000906 1 C2 C2 BMRB bmse000906 1 C3 C3 BMRB bmse000906 1 O4 O4 BMRB bmse000906 1 O5 O5 BMRB bmse000906 1 C6 C6 BMRB bmse000906 1 C7 C7 BMRB bmse000906 1 C8 C8 BMRB bmse000906 1 O9 O9 BMRB bmse000906 1 N10 N10 BMRB bmse000906 1 C11 C11 BMRB bmse000906 1 C12 C12 BMRB bmse000906 1 O13 O13 BMRB bmse000906 1 C14 C14 BMRB bmse000906 1 S15 S15 BMRB bmse000906 1 N16 N16 BMRB bmse000906 1 C17 C17 BMRB bmse000906 1 C18 C18 BMRB bmse000906 1 O19 O19 BMRB bmse000906 1 O20 O20 BMRB bmse000906 1 N21 N21 BMRB bmse000906 1 C22 C22 BMRB bmse000906 1 C23 C23 BMRB bmse000906 1 O24 O24 BMRB bmse000906 1 O25 O25 BMRB bmse000906 1 C26 C26 BMRB bmse000906 1 O27 O27 BMRB bmse000906 1 C28 C28 BMRB bmse000906 1 N29 N29 BMRB bmse000906 1 C30 C30 BMRB bmse000906 1 S31 S31 BMRB bmse000906 1 C32 C32 BMRB bmse000906 1 C33 C33 BMRB bmse000906 1 O34 O34 BMRB bmse000906 1 O35 O35 BMRB bmse000906 1 N36 N36 BMRB bmse000906 1 C37 C37 BMRB bmse000906 1 C38 C38 BMRB bmse000906 1 C39 C39 BMRB bmse000906 1 O40 O40 BMRB bmse000906 1 H41 H41 BMRB bmse000906 1 H42 H42 BMRB bmse000906 1 H43 H43 BMRB bmse000906 1 H44 H44 BMRB bmse000906 1 H45 H45 BMRB bmse000906 1 H46 H46 BMRB bmse000906 1 H47 H47 BMRB bmse000906 1 H48 H48 BMRB bmse000906 1 H49 H49 BMRB bmse000906 1 H50 H50 BMRB bmse000906 1 H51 H51 BMRB bmse000906 1 H52 H52 BMRB bmse000906 1 H53 H53 BMRB bmse000906 1 H54 H54 BMRB bmse000906 1 H55 H55 BMRB bmse000906 1 H56 H56 BMRB bmse000906 1 H57 H57 BMRB bmse000906 1 H58 H58 BMRB bmse000906 1 H59 H59 BMRB bmse000906 1 H60 H60 BMRB bmse000906 1 H61 H61 BMRB bmse000906 1 H62 H62 BMRB bmse000906 1 H63 H63 BMRB bmse000906 1 H64 H64 BMRB bmse000906 1 H65 H65 BMRB bmse000906 1 H66 H66 BMRB bmse000906 1 H67 H67 BMRB bmse000906 1 H68 H68 BMRB bmse000906 1 H69 H69 BMRB bmse000906 1 H70 H70 BMRB bmse000906 1 H71 H71 BMRB bmse000906 1 H72 H72 BMRB bmse000906 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 ? bmse000906 1 2 covalent SING N1 H41 ? bmse000906 1 3 covalent SING N1 H42 ? bmse000906 1 4 covalent SING C2 C3 ? bmse000906 1 5 covalent SING C2 C6 ? bmse000906 1 6 covalent SING C2 H43 ? bmse000906 1 7 covalent DOUB C3 O4 ? bmse000906 1 8 covalent SING C3 O5 ? bmse000906 1 9 covalent SING O5 H44 ? bmse000906 1 10 covalent SING C6 C7 ? bmse000906 1 11 covalent SING C6 H45 ? bmse000906 1 12 covalent SING C6 H46 ? bmse000906 1 13 covalent SING C7 C8 ? bmse000906 1 14 covalent SING C7 H47 ? bmse000906 1 15 covalent SING C7 H48 ? bmse000906 1 16 covalent DOUB C8 O9 ? bmse000906 1 17 covalent SING C8 N10 ? bmse000906 1 18 covalent SING C11 N10 ? bmse000906 1 19 covalent SING N10 H49 ? bmse000906 1 20 covalent SING C11 C12 ? bmse000906 1 21 covalent SING C11 C14 ? bmse000906 1 22 covalent SING C11 H50 ? bmse000906 1 23 covalent DOUB C12 O13 ? bmse000906 1 24 covalent SING C12 N16 ? bmse000906 1 25 covalent SING C14 S15 ? bmse000906 1 26 covalent SING C14 H51 ? bmse000906 1 27 covalent SING C14 H52 ? bmse000906 1 28 covalent SING S15 S31 ? bmse000906 1 29 covalent SING N16 C17 ? bmse000906 1 30 covalent SING N16 H53 ? bmse000906 1 31 covalent SING C17 C18 ? bmse000906 1 32 covalent SING C17 H54 ? bmse000906 1 33 covalent SING C17 H55 ? bmse000906 1 34 covalent DOUB C18 O19 ? bmse000906 1 35 covalent SING C18 O20 ? bmse000906 1 36 covalent SING O20 H56 ? bmse000906 1 37 covalent SING N21 C22 ? bmse000906 1 38 covalent SING N21 C26 ? bmse000906 1 39 covalent SING N21 H57 ? bmse000906 1 40 covalent SING C22 C23 ? bmse000906 1 41 covalent SING C22 H58 ? bmse000906 1 42 covalent SING C22 H59 ? bmse000906 1 43 covalent DOUB C23 O24 ? bmse000906 1 44 covalent SING C23 O25 ? bmse000906 1 45 covalent SING O25 H60 ? bmse000906 1 46 covalent DOUB C26 O27 ? bmse000906 1 47 covalent SING C26 C28 ? bmse000906 1 48 covalent SING C28 N29 ? bmse000906 1 49 covalent SING C28 C30 ? bmse000906 1 50 covalent SING C28 H61 ? bmse000906 1 51 covalent SING N29 C39 ? bmse000906 1 52 covalent SING N29 H62 ? bmse000906 1 53 covalent SING C30 S31 ? bmse000906 1 54 covalent SING C30 H63 ? bmse000906 1 55 covalent SING C30 H64 ? bmse000906 1 56 covalent SING C32 C33 ? bmse000906 1 57 covalent SING C32 N36 ? bmse000906 1 58 covalent SING C32 C37 ? bmse000906 1 59 covalent SING C32 H65 ? bmse000906 1 60 covalent DOUB C33 O34 ? bmse000906 1 61 covalent SING C33 O35 ? bmse000906 1 62 covalent SING O35 H66 ? bmse000906 1 63 covalent SING N36 H67 ? bmse000906 1 64 covalent SING N36 H68 ? bmse000906 1 65 covalent SING C37 C38 ? bmse000906 1 66 covalent SING C37 H69 ? bmse000906 1 67 covalent SING C37 H70 ? bmse000906 1 68 covalent SING C38 C39 ? bmse000906 1 69 covalent SING C38 H71 ? bmse000906 1 70 covalent SING C38 H72 ? bmse000906 1 71 covalent DOUB C39 O40 ? bmse000906 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 144080908 sid ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000906 1 no PubChem 207340 sid ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000906 1 no PubChem 65359 cid ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000906 1 no PubChem 3427 sid ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000906 1 no KEGG C00127 "compound ID" ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000906 1 no "CAS Registry" 10421-65-5 "registry number" ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000906 1 no "CAS Registry" 121-24-4 "registry number" ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000906 1 no "CAS Registry" 27025-41-8 "registry number" ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000906 1 no CHEBI 17858 ? ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000906 1 no EINECS 248-170-7 ? ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000906 1 no CCRIS 780 ? ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000906 1 no PDB GDS "Chemical Component" ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000906 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 bmse000906 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000906 _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 "L(-)-Glutathione, oxidized" "natural abundance" 1 $L_glutathione_oxidized ? Solute 100 ? ? mM ? sigma "L(-)-Glutathione, oxidized" ? bmse000906 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000906 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000906 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000906 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000906 1 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 bmse000906 _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 bmse000906 1 temperature 298 ? K bmse000906 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000906 _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" ? ? bmse000906 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000906 1 Processing bmse000906 1 "Data analysis" bmse000906 1 "Peak picking" bmse000906 1 stop_ save_ save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse000906 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000906 _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" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000906 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000906 1 3 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000906 1 4 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000906 1 5 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000906 1 6 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000906 1 7 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000906 1 8 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000906 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_oxidized/nmr/bmse000906/1H/* "Time-domain (raw spectral data)" ? bmse000906 1 1 standards/L_glutathione_oxidized/nmr/bmse000906/spectra_png/1H/00.png "Spectral image" ? bmse000906 1 1 standards/L_glutathione_oxidized/nmr/bmse000906/spectra_png/1H/01.png "Spectral image" ? bmse000906 1 1 standards/L_glutathione_oxidized/nmr/bmse000906/spectra_png/1H/02.png "Spectral image" ? bmse000906 1 2 standards/L_glutathione_oxidized/nmr/bmse000906/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000906 1 2 standards/L_glutathione_oxidized/nmr/bmse000906/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000906 1 2 standards/L_glutathione_oxidized/nmr/bmse000906/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000906 1 3 standards/L_glutathione_oxidized/nmr/bmse000906/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000906 1 3 standards/L_glutathione_oxidized/nmr/bmse000906/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000906 1 4 standards/L_glutathione_oxidized/nmr/bmse000906/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000906 1 4 standards/L_glutathione_oxidized/nmr/bmse000906/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000906 1 4 standards/L_glutathione_oxidized/nmr/bmse000906/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000906 1 5 standards/L_glutathione_oxidized/nmr/bmse000906/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000906 1 5 standards/L_glutathione_oxidized/nmr/bmse000906/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000906 1 5 standards/L_glutathione_oxidized/nmr/bmse000906/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000906 1 6 standards/L_glutathione_oxidized/nmr/bmse000906/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000906 1 6 standards/L_glutathione_oxidized/nmr/bmse000906/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000906 1 6 standards/L_glutathione_oxidized/nmr/bmse000906/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000906 1 7 standards/L_glutathione_oxidized/nmr/bmse000906/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000906 1 7 standards/L_glutathione_oxidized/nmr/bmse000906/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000906 1 7 standards/L_glutathione_oxidized/nmr/bmse000906/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000906 1 8 standards/L_glutathione_oxidized/nmr/bmse000906/1H_13C_HMQC/* "Time-domain (raw spectral data)" ? bmse000906 1 8 standards/L_glutathione_oxidized/nmr/bmse000906/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse000906 1 8 standards/L_glutathione_oxidized/nmr/bmse000906/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse000906 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 bmse000906 _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 ? ? ? bmse000906 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000906 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 bmse000906 _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 'The chemical shift assignments have been taken from BMRB entry bmse000170' 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 56.8 ? ? 1 ? ? ? C2 ssa32 bmse000906 1 2 1 1 1 C6 C 13 28.98 ? ? 1 ? ? ? C6 ssa37 bmse000906 1 3 1 1 1 C7 C 13 34.1 ? ? 1 ? ? ? C7 ssa38 bmse000906 1 4 1 1 1 C11 C 13 55.3 ? ? 1 ? ? ? C11 ssa28 bmse000906 1 5 1 1 1 C14 C 13 41.39 ? ? 1 ? ? ? C14 ssa30 bmse000906 1 6 1 1 1 C17 C 13 46.18 ? ? 1 ? ? ? C17 ssa22 bmse000906 1 7 1 1 1 C22 C 13 46.18 ? ? 1 ? ? ? C22 ssa17 bmse000906 1 8 1 1 1 C28 C 13 55.3 ? ? 1 ? ? ? C28 ssa11 bmse000906 1 9 1 1 1 C30 C 13 41.39 ? ? 1 ? ? ? C30 ssa14 bmse000906 1 10 1 1 1 C32 C 13 56.8 ? ? 1 ? ? ? C32 ssa2 bmse000906 1 11 1 1 1 C37 C 13 28.98 ? ? 1 ? ? ? C37 ssa6 bmse000906 1 12 1 1 1 C38 C 13 34.1 ? ? 1 ? ? ? C38 ssa7 bmse000906 1 13 1 1 1 H43 H 1 3.77 ? ? 1 ? ? ? H43 ssa65,54,55,58,59 bmse000906 1 14 1 1 1 H45 H 1 2.16 ? ? 1 ? ? ? H45 ssa46,69,70 bmse000906 1 15 1 1 1 H46 H 1 2.16 ? ? 1 ? ? ? H46 ssa45,69,70 bmse000906 1 16 1 1 1 H47 H 1 2.53 ? ? 1 ? ? ? H47 ssa48,71,72 bmse000906 1 17 1 1 1 H48 H 1 2.53 ? ? 1 ? ? ? H48 ssa47,71,72 bmse000906 1 18 1 1 1 H50 H 1 4.75 ? ? 1 ? ? ? H50 ssa61 bmse000906 1 19 1 1 1 H51 H 1 3.14 ? ? 1 ? ? ? H51 ssa52,63,64 bmse000906 1 20 1 1 1 H52 H 1 3.14 ? ? 1 ? ? ? H52 ssa51,63,64 bmse000906 1 21 1 1 1 H54 H 1 3.77 ? ? 1 ? ? ? H54 ssa55,58,59,43,65 bmse000906 1 22 1 1 1 H55 H 1 3.77 ? ? 1 ? ? ? H55 ssa54,58,59 bmse000906 1 23 1 1 1 H58 H 1 3.77 ? ? 1 ? ? ? H58 ssa54,55,59 bmse000906 1 24 1 1 1 H59 H 1 3.77 ? ? 1 ? ? ? H59 ssa54,55,58 bmse000906 1 25 1 1 1 H61 H 1 4.75 ? ? 1 ? ? ? H61 ssa50 bmse000906 1 26 1 1 1 H63 H 1 3.14 ? ? 1 ? ? ? H63 ssa51,52,64 bmse000906 1 27 1 1 1 H64 H 1 3.14 ? ? 1 ? ? ? H64 ssa51,52,63 bmse000906 1 28 1 1 1 H65 H 1 3.77 ? ? 1 ? ? ? H65 ssa43,54,55,58,59 bmse000906 1 29 1 1 1 H69 H 1 2.16 ? ? 1 ? ? ? H69 ssa45,46,70 bmse000906 1 30 1 1 1 H70 H 1 2.16 ? ? 1 ? ? ? H70 ssa45,46,69 bmse000906 1 31 1 1 1 H71 H 1 2.53 ? ? 1 ? ? ? H71 ssa47,48,72 bmse000906 1 32 1 1 1 H72 H 1 2.53 ? ? 1 ? ? ? H72 ssa47,48,71 bmse000906 1 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 bmse000906 _Spectral_peak_list.ID 1 _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 1 _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" ? 9615.38461538462 ? ? bmse000906 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 ? ? bmse000906 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 ? ? bmse000906 1 2 ? ? bmse000906 1 3 ? ? bmse000906 1 4 ? ? bmse000906 1 5 ? ? bmse000906 1 6 ? ? bmse000906 1 7 ? ? bmse000906 1 8 ? ? bmse000906 1 9 ? ? bmse000906 1 10 ? ? bmse000906 1 11 ? ? bmse000906 1 12 ? ? bmse000906 1 13 ? ? bmse000906 1 14 ? ? bmse000906 1 15 ? ? bmse000906 1 16 ? ? bmse000906 1 17 ? ? bmse000906 1 18 ? ? bmse000906 1 19 ? ? bmse000906 1 20 ? ? bmse000906 1 21 ? ? bmse000906 1 22 ? ? bmse000906 1 23 ? ? bmse000906 1 24 ? ? bmse000906 1 25 ? ? bmse000906 1 26 ? ? bmse000906 1 27 ? ? bmse000906 1 28 ? ? bmse000906 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 1.62 ? Height bmse000906 1 2 1.78 ? Height bmse000906 1 3 1.83 ? Height bmse000906 1 4 1.74 ? Height bmse000906 1 5 12.35 ? Height bmse000906 1 6 15.00 ? Height bmse000906 1 7 4.14 ? Height bmse000906 1 8 3.04 ? Height bmse000906 1 9 3.43 ? Height bmse000906 1 10 3.83 ? Height bmse000906 1 11 3.52 ? Height bmse000906 1 12 3.32 ? Height bmse000906 1 13 3.52 ? Height bmse000906 1 14 3.28 ? Height bmse000906 1 15 3.01 ? Height bmse000906 1 16 0.82 ? Height bmse000906 1 17 1.78 ? Height bmse000906 1 18 3.07 ? Height bmse000906 1 19 4.41 ? Height bmse000906 1 20 4.65 ? Height bmse000906 1 21 4.93 ? Height bmse000906 1 22 3.31 ? Height bmse000906 1 23 1.90 ? Height bmse000906 1 24 0.97 ? Height bmse000906 1 25 3.39 ? Height bmse000906 1 26 7.66 ? Height bmse000906 1 27 7.05 ? Height bmse000906 1 28 2.89 ? Height bmse000906 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 4.7643 ? bmse000906 1 2 1 4.7570 ? bmse000906 1 3 1 4.7484 ? bmse000906 1 4 1 4.7410 ? bmse000906 1 5 1 3.7748 ? bmse000906 1 6 1 3.7620 ? bmse000906 1 7 1 3.7525 ? bmse000906 1 8 1 3.3185 ? bmse000906 1 9 1 3.3111 ? bmse000906 1 10 1 3.2947 ? bmse000906 1 11 1 3.2873 ? bmse000906 1 12 1 2.9814 ? bmse000906 1 13 1 2.9653 ? bmse000906 1 14 1 2.9576 ? bmse000906 1 15 1 2.9416 ? bmse000906 1 16 1 2.5786 ? bmse000906 1 17 1 2.5656 ? bmse000906 1 18 1 2.5530 ? bmse000906 1 19 1 2.5398 ? bmse000906 1 20 1 2.5274 ? bmse000906 1 21 1 2.5149 ? bmse000906 1 22 1 2.5021 ? bmse000906 1 23 1 2.4893 ? bmse000906 1 24 1 2.4764 ? bmse000906 1 25 1 2.1694 ? bmse000906 1 26 1 2.1567 ? bmse000906 1 27 1 2.1454 ? bmse000906 1 28 1 2.1328 ? bmse000906 1 stop_ save_