data_bmse000170 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000170 _Entry.Title L_glutathione_oxidized _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_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. ? ? bmse000170 2 Mark Anderson M. E. ? bmse000170 3 John Markley J. L. ? bmse000170 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 bmse000170 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000170 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 12 bmse000170 "1H chemical shifts" 20 bmse000170 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" bmse000170 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000170 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000170 4 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000170 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000170 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000170 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000170 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000170 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000170 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000170 11 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000170 12 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000170 13 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000170 14 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000170 15 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000170 16 2011-04-20 2011-04-20 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000170 17 2011-04-20 2011-04-20 update BMRB "Replaced spectral data with new data and images" bmse000170 18 2011-04-29 2011-04-29 update BMRB "Reprocessed assignments for new data" bmse000170 19 2011-07-14 2011-07-14 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000170 20 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000170 21 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000170 22 2012-07-19 2012-07-19 update BMRB "removed existing assignments, existing spectral peaks" bmse000170 23 2012-07-19 2012-07-19 update BMRB "Updating transitions; fixed peak description" bmse000170 24 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000170 25 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164993 to database loop" bmse000170 26 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000170 27 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000170 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000170 _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. ? bmse000170 1 2 T. Barrett T. ? ? bmse000170 1 3 D. Benson D. A. ? bmse000170 1 4 S. Bryant S. H. ? bmse000170 1 5 K. Canese K. ? ? bmse000170 1 6 V. Chetvenin V. ? ? bmse000170 1 7 D. Church D. M. ? bmse000170 1 8 M. DiCuccio M. ? ? bmse000170 1 9 R. Edgar R. ? ? bmse000170 1 10 S. Federhen S. ? ? bmse000170 1 11 L. Geer L. Y. ? bmse000170 1 12 W. Helmberg W. ? ? bmse000170 1 13 Y. Kapustin Y. ? ? bmse000170 1 14 D. Kenton D. L. ? bmse000170 1 15 O. Khovayko O. ? ? bmse000170 1 16 D. Lipman D. J. ? bmse000170 1 17 T. Madden T. L. ? bmse000170 1 18 D. Maglott D. R. ? bmse000170 1 19 J. Ostell J. ? ? bmse000170 1 20 K. Pruitt K. D. ? bmse000170 1 21 G. Schuler G. D. ? bmse000170 1 22 L. Schriml L. M. ? bmse000170 1 23 E. Sequeira E. ? ? bmse000170 1 24 S. Sherry S. T. ? bmse000170 1 25 K. Sirotkin K. ? ? bmse000170 1 26 A. Souvorov A. ? ? bmse000170 1 27 G. Starchenko G. ? ? bmse000170 1 28 T. Suzek T. O. ? bmse000170 1 29 R. Tatusov R. ? ? bmse000170 1 30 T. Tatusova T. A. ? bmse000170 1 31 L. Bagner L. ? ? bmse000170 1 32 E. Yaschenko E. ? ? bmse000170 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000170 _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 . . . bmse000170 1 stop_ save_ save_L_glutathione_oxidized _Entity.Sf_category entity _Entity.Sf_framecode L_glutathione_oxidized _Entity.Entry_ID bmse000170 _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 bmse000170 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 bmse000170 _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 . . . . . . . . . . . . . . . . . . . . . bmse000170 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 bmse000170 _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" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000170 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000170 _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 bmse000170 1 Bi(glutathion-S-yl) synonym bmse000170 1 "Oxidized glutathione" synonym bmse000170 1 "S,S'-Ethylenebis(glutathione)" synonym bmse000170 1 "Oxiglutationa [INN-Spanish]" synonym bmse000170 1 N-(N-gamma-Glutamyl-cysteinyl)glycine-(2,2)-disulfide synonym bmse000170 1 GSSG synonym bmse000170 1 "Glutathione disulfide" synonym bmse000170 1 "Glutathione disulphide" synonym bmse000170 1 Glutathione-ssg synonym bmse000170 1 "Glutathone disulfide" synonym bmse000170 1 "Oxiglutatione [INN]" synonym bmse000170 1 "Oxiglutationum [INN-Latin]" synonym bmse000170 1 "Bis(gamma-glutamyl-L-cysteinylglycine) disulfide" synonym bmse000170 1 "N,N'-(Dithiobis((R)-1-((carboxymethyl)carbamoyl)ethylene))di-L-glutamine" synonym bmse000170 1 Oxigluthione synonym bmse000170 1 "Glutamine, N,N'-(dithiobis(1-((carboxymethyl)carbamoyl)ethylene))di-, L-" synonym bmse000170 1 "Glutathione, oxidized" synonym bmse000170 1 "Glycine, L-gamma-glutamyl-L-cysteinyl-, (2,2')-disulfide" synonym bmse000170 1 Oxiglutatione synonym bmse000170 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 bmse000170 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 bmse000170 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 bmse000170 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 bmse000170 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 bmse000170 1 C2 C ? ? ? ? 4.2690 4.4050 bmse000170 1 C3 C ? ? ? ? 3.4030 3.9050 bmse000170 1 O4 O ? ? ? ? 3.4030 2.9050 bmse000170 1 O5 O ? ? ? ? 2.5369 4.4050 bmse000170 1 C6 C ? ? ? ? 5.1350 3.9050 bmse000170 1 C7 C ? ? ? ? 6.0010 4.4050 bmse000170 1 C8 C ? ? ? ? 6.8671 3.9050 bmse000170 1 O9 O ? ? ? ? 6.8671 2.9050 bmse000170 1 N10 N ? ? ? ? 7.7331 4.4050 bmse000170 1 C11 C ? ? ? ? 8.5991 3.9050 bmse000170 1 C12 C ? ? ? ? 9.4651 4.4050 bmse000170 1 O13 O ? ? ? ? 9.4651 5.4050 bmse000170 1 C14 C ? ? ? ? 8.5991 2.9050 bmse000170 1 S15 S ? ? ? ? 7.7331 2.4050 bmse000170 1 N16 N ? ? ? ? 10.3312 3.9050 bmse000170 1 C17 C ? ? ? ? 11.1972 4.4050 bmse000170 1 C18 C ? ? ? ? 12.0632 3.9050 bmse000170 1 O19 O ? ? ? ? 12.0632 2.9050 bmse000170 1 O20 O ? ? ? ? 12.9292 4.4050 bmse000170 1 N21 N ? ? ? ? 5.1350 -0.0950 bmse000170 1 C22 C ? ? ? ? 4.2690 -0.5950 bmse000170 1 C23 C ? ? ? ? 3.4030 -0.0950 bmse000170 1 O24 O ? ? ? ? 3.4030 0.9050 bmse000170 1 O25 O ? ? ? ? 2.5369 -0.5950 bmse000170 1 C26 C ? ? ? ? 6.0010 -0.5950 bmse000170 1 O27 O ? ? ? ? 6.0010 -1.5950 bmse000170 1 C28 C ? ? ? ? 6.8671 -0.0950 bmse000170 1 N29 N ? ? ? ? 7.7331 -0.5950 bmse000170 1 C30 C ? ? ? ? 6.8671 0.9050 bmse000170 1 S31 S ? ? ? ? 7.7331 1.4050 bmse000170 1 C32 C ? ? ? ? 9.4651 -3.5950 bmse000170 1 C33 C ? ? ? ? 9.4651 -4.5950 bmse000170 1 O34 O ? ? ? ? 8.5991 -5.0950 bmse000170 1 O35 O ? ? ? ? 10.3312 -5.0950 bmse000170 1 N36 N ? ? ? ? 10.3312 -3.0950 bmse000170 1 C37 C ? ? ? ? 8.5991 -3.0950 bmse000170 1 C38 C ? ? ? ? 8.5991 -2.0950 bmse000170 1 C39 C ? ? ? ? 7.7331 -1.5950 bmse000170 1 O40 O ? ? ? ? 6.8671 -2.0950 bmse000170 1 H41 H ? ? ? ? 3.7321 5.7150 bmse000170 1 H42 H ? ? ? ? 4.8059 5.7150 bmse000170 1 H43 H ? ? ? ? 4.8059 4.7150 bmse000170 1 H44 H ? ? ? ? 2.0000 4.0950 bmse000170 1 H45 H ? ? ? ? 4.7365 3.4301 bmse000170 1 H46 H ? ? ? ? 5.5335 3.4301 bmse000170 1 H47 H ? ? ? ? 6.3996 4.8799 bmse000170 1 H48 H ? ? ? ? 5.6025 4.8799 bmse000170 1 H49 H ? ? ? ? 7.7331 5.0250 bmse000170 1 H50 H ? ? ? ? 8.0622 3.5950 bmse000170 1 H51 H ? ? ? ? 8.8112 2.3224 bmse000170 1 H52 H ? ? ? ? 9.2097 3.0127 bmse000170 1 H53 H ? ? ? ? 10.3312 3.2850 bmse000170 1 H54 H ? ? ? ? 11.5957 4.8799 bmse000170 1 H55 H ? ? ? ? 10.7987 4.8799 bmse000170 1 H56 H ? ? ? ? 13.4662 4.0950 bmse000170 1 H57 H ? ? ? ? 5.1350 0.5250 bmse000170 1 H58 H ? ? ? ? 3.8705 -1.0699 bmse000170 1 H59 H ? ? ? ? 4.6675 -1.0699 bmse000170 1 H60 H ? ? ? ? 2.0000 -0.2850 bmse000170 1 H61 H ? ? ? ? 7.4040 0.2150 bmse000170 1 H62 H ? ? ? ? 8.2700 -0.2850 bmse000170 1 H63 H ? ? ? ? 6.6550 1.4876 bmse000170 1 H64 H ? ? ? ? 6.2565 0.7973 bmse000170 1 H65 H ? ? ? ? 10.0021 -3.9050 bmse000170 1 H66 H ? ? ? ? 10.3312 -5.7150 bmse000170 1 H67 H ? ? ? ? 10.8681 -3.4050 bmse000170 1 H68 H ? ? ? ? 10.3312 -2.4750 bmse000170 1 H69 H ? ? ? ? 7.9885 -2.9873 bmse000170 1 H70 H ? ? ? ? 8.3871 -3.6776 bmse000170 1 H71 H ? ? ? ? 9.2097 -2.2027 bmse000170 1 H72 H ? ? ? ? 8.8112 -1.5124 bmse000170 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 bmse000170 1 C2 C2 BMRB bmse000170 1 C3 C3 BMRB bmse000170 1 O4 O4 BMRB bmse000170 1 O5 O5 BMRB bmse000170 1 C6 C6 BMRB bmse000170 1 C7 C7 BMRB bmse000170 1 C8 C8 BMRB bmse000170 1 O9 O9 BMRB bmse000170 1 N10 N10 BMRB bmse000170 1 C11 C11 BMRB bmse000170 1 C12 C12 BMRB bmse000170 1 O13 O13 BMRB bmse000170 1 C14 C14 BMRB bmse000170 1 S15 S15 BMRB bmse000170 1 N16 N16 BMRB bmse000170 1 C17 C17 BMRB bmse000170 1 C18 C18 BMRB bmse000170 1 O19 O19 BMRB bmse000170 1 O20 O20 BMRB bmse000170 1 N21 N21 BMRB bmse000170 1 C22 C22 BMRB bmse000170 1 C23 C23 BMRB bmse000170 1 O24 O24 BMRB bmse000170 1 O25 O25 BMRB bmse000170 1 C26 C26 BMRB bmse000170 1 O27 O27 BMRB bmse000170 1 C28 C28 BMRB bmse000170 1 N29 N29 BMRB bmse000170 1 C30 C30 BMRB bmse000170 1 S31 S31 BMRB bmse000170 1 C32 C32 BMRB bmse000170 1 C33 C33 BMRB bmse000170 1 O34 O34 BMRB bmse000170 1 O35 O35 BMRB bmse000170 1 N36 N36 BMRB bmse000170 1 C37 C37 BMRB bmse000170 1 C38 C38 BMRB bmse000170 1 C39 C39 BMRB bmse000170 1 O40 O40 BMRB bmse000170 1 H41 H41 BMRB bmse000170 1 H42 H42 BMRB bmse000170 1 H43 H43 BMRB bmse000170 1 H44 H44 BMRB bmse000170 1 H45 H45 BMRB bmse000170 1 H46 H46 BMRB bmse000170 1 H47 H47 BMRB bmse000170 1 H48 H48 BMRB bmse000170 1 H49 H49 BMRB bmse000170 1 H50 H50 BMRB bmse000170 1 H51 H51 BMRB bmse000170 1 H52 H52 BMRB bmse000170 1 H53 H53 BMRB bmse000170 1 H54 H54 BMRB bmse000170 1 H55 H55 BMRB bmse000170 1 H56 H56 BMRB bmse000170 1 H57 H57 BMRB bmse000170 1 H58 H58 BMRB bmse000170 1 H59 H59 BMRB bmse000170 1 H60 H60 BMRB bmse000170 1 H61 H61 BMRB bmse000170 1 H62 H62 BMRB bmse000170 1 H63 H63 BMRB bmse000170 1 H64 H64 BMRB bmse000170 1 H65 H65 BMRB bmse000170 1 H66 H66 BMRB bmse000170 1 H67 H67 BMRB bmse000170 1 H68 H68 BMRB bmse000170 1 H69 H69 BMRB bmse000170 1 H70 H70 BMRB bmse000170 1 H71 H71 BMRB bmse000170 1 H72 H72 BMRB bmse000170 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 ? bmse000170 1 2 covalent SING N1 H41 ? bmse000170 1 3 covalent SING N1 H42 ? bmse000170 1 4 covalent SING C2 C3 ? bmse000170 1 5 covalent SING C2 C6 ? bmse000170 1 6 covalent SING C2 H43 ? bmse000170 1 7 covalent DOUB C3 O4 ? bmse000170 1 8 covalent SING C3 O5 ? bmse000170 1 9 covalent SING O5 H44 ? bmse000170 1 10 covalent SING C6 C7 ? bmse000170 1 11 covalent SING C6 H45 ? bmse000170 1 12 covalent SING C6 H46 ? bmse000170 1 13 covalent SING C7 C8 ? bmse000170 1 14 covalent SING C7 H47 ? bmse000170 1 15 covalent SING C7 H48 ? bmse000170 1 16 covalent DOUB C8 O9 ? bmse000170 1 17 covalent SING C8 N10 ? bmse000170 1 18 covalent SING C11 N10 ? bmse000170 1 19 covalent SING N10 H49 ? bmse000170 1 20 covalent SING C11 C12 ? bmse000170 1 21 covalent SING C11 C14 ? bmse000170 1 22 covalent SING C11 H50 ? bmse000170 1 23 covalent DOUB C12 O13 ? bmse000170 1 24 covalent SING C12 N16 ? bmse000170 1 25 covalent SING C14 S15 ? bmse000170 1 26 covalent SING C14 H51 ? bmse000170 1 27 covalent SING C14 H52 ? bmse000170 1 28 covalent SING S15 S31 ? bmse000170 1 29 covalent SING N16 C17 ? bmse000170 1 30 covalent SING N16 H53 ? bmse000170 1 31 covalent SING C17 C18 ? bmse000170 1 32 covalent SING C17 H54 ? bmse000170 1 33 covalent SING C17 H55 ? bmse000170 1 34 covalent DOUB C18 O19 ? bmse000170 1 35 covalent SING C18 O20 ? bmse000170 1 36 covalent SING O20 H56 ? bmse000170 1 37 covalent SING N21 C22 ? bmse000170 1 38 covalent SING N21 C26 ? bmse000170 1 39 covalent SING N21 H57 ? bmse000170 1 40 covalent SING C22 C23 ? bmse000170 1 41 covalent SING C22 H58 ? bmse000170 1 42 covalent SING C22 H59 ? bmse000170 1 43 covalent DOUB C23 O24 ? bmse000170 1 44 covalent SING C23 O25 ? bmse000170 1 45 covalent SING O25 H60 ? bmse000170 1 46 covalent DOUB C26 O27 ? bmse000170 1 47 covalent SING C26 C28 ? bmse000170 1 48 covalent SING C28 N29 ? bmse000170 1 49 covalent SING C28 C30 ? bmse000170 1 50 covalent SING C28 H61 ? bmse000170 1 51 covalent SING N29 C39 ? bmse000170 1 52 covalent SING N29 H62 ? bmse000170 1 53 covalent SING C30 S31 ? bmse000170 1 54 covalent SING C30 H63 ? bmse000170 1 55 covalent SING C30 H64 ? bmse000170 1 56 covalent SING C32 C33 ? bmse000170 1 57 covalent SING C32 N36 ? bmse000170 1 58 covalent SING C32 C37 ? bmse000170 1 59 covalent SING C32 H65 ? bmse000170 1 60 covalent DOUB C33 O34 ? bmse000170 1 61 covalent SING C33 O35 ? bmse000170 1 62 covalent SING O35 H66 ? bmse000170 1 63 covalent SING N36 H67 ? bmse000170 1 64 covalent SING N36 H68 ? bmse000170 1 65 covalent SING C37 C38 ? bmse000170 1 66 covalent SING C37 H69 ? bmse000170 1 67 covalent SING C37 H70 ? bmse000170 1 68 covalent SING C38 C39 ? bmse000170 1 69 covalent SING C38 H71 ? bmse000170 1 70 covalent SING C38 H72 ? bmse000170 1 71 covalent DOUB C39 O40 ? bmse000170 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 85164993 sid ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000170 1 no PubChem 207340 sid ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000170 1 no PubChem 65359 cid ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000170 1 no PubChem 3427 sid ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000170 1 no KEGG C00127 "compound ID" ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000170 1 no "CAS Registry" 10421-65-5 "registry number" ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000170 1 no "CAS Registry" 121-24-4 "registry number" ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000170 1 no "CAS Registry" 27025-41-8 "registry number" ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000170 1 no CHEBI 17858 ? ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000170 1 no EINECS 248-170-7 ? ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000170 1 no CCRIS 780 ? ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000170 1 no PDB GDS "Chemical Component" ? "L(-)-Glutathione, oxidized" ? "matching entry" ? bmse000170 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 bmse000170 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000170 _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" ? bmse000170 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000170 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000170 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000170 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000170 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000170 _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 "L(-)-Glutathione, oxidized" "natural abundance" 1 $L_glutathione_oxidized ? Solute 0.5 ? ? mM ? sigma "L(-)-Glutathione, oxidized" ? bmse000170 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000170 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000170 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000170 2 5 DSS ? ? ? ? Reference 0.0005 ? ? % ? ? ? ? bmse000170 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000170 _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 "L(-)-Glutathione, oxidized" "natural abundance" 1 $L_glutathione_oxidized ? Solute 2.0 ? ? mM ? sigma "L(-)-Glutathione, oxidized" ? bmse000170 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000170 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000170 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000170 3 5 DSS ? ? ? ? Reference 0.002 ? ? % ? ? ? ? bmse000170 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 bmse000170 _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 bmse000170 1 temperature 298 ? K bmse000170 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000170 _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" ? ? bmse000170 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000170 1 Processing bmse000170 1 "Data analysis" bmse000170 1 "Peak picking" bmse000170 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000170 _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 bmse000170 _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 ? ? bmse000170 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000170 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000170 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000170 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000170 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000170 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000170 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000170 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000170 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000170 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000170 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/bmse000170/1H.5/* "Time-domain (raw spectral data)" ? bmse000170 1 1 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/1H.5/00.png "Spectral image" ? bmse000170 1 1 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/1H.5/01.png "Spectral image" ? bmse000170 1 2 standards/L_glutathione_oxidized/nmr/bmse000170/1H_2/* "Time-domain (raw spectral data)" ? bmse000170 1 2 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/1H_2/00.png "Spectral image" ? bmse000170 1 2 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/1H_2/01.png "Spectral image" ? bmse000170 1 3 standards/L_glutathione_oxidized/nmr/bmse000170/1H/* "Time-domain (raw spectral data)" ? bmse000170 1 3 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/1H/00.png "Spectral image" ? bmse000170 1 3 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/1H/01.png "Spectral image" ? bmse000170 1 4 standards/L_glutathione_oxidized/nmr/bmse000170/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000170 1 4 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000170 1 4 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000170 1 5 standards/L_glutathione_oxidized/nmr/bmse000170/13C/* "Time-domain (raw spectral data)" ? bmse000170 1 5 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/13C/00.png "Spectral image" ? bmse000170 1 5 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/13C/01.png "Spectral image" ? bmse000170 1 5 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/13C/02.png "Spectral image" ? bmse000170 1 6 standards/L_glutathione_oxidized/nmr/bmse000170/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000170 1 6 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000170 1 6 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000170 1 7 standards/L_glutathione_oxidized/nmr/bmse000170/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000170 1 7 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000170 1 7 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000170 1 8 standards/L_glutathione_oxidized/nmr/bmse000170/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000170 1 8 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000170 1 8 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000170 1 9 standards/L_glutathione_oxidized/nmr/bmse000170/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000170 1 9 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000170 1 9 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000170 1 9 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/1H_13C_HMBC/02.png "Spectral image" ? bmse000170 1 10 standards/L_glutathione_oxidized/nmr/bmse000170/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000170 1 10 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000170 1 10 standards/L_glutathione_oxidized/nmr/bmse000170/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000170 1 11 standards/L_glutathione_oxidized/nmr/bmse000170/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000170 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 bmse000170 _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 ? ? ? bmse000170 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000170 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 bmse000170 _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 bmse000170 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000170 1 3 "1D 1H" 1 $sample_1 bmse000170 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000170 1 5 "1D 13C" 1 $sample_1 bmse000170 1 6 "1D DEPT90" 1 $sample_1 bmse000170 1 7 "1D DEPT135" 1 $sample_1 bmse000170 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000170 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000170 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000170 1 11 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000170 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 ? ? bmse000170 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 56.8 ? ? 1 ? ? ? C2 ssa32 bmse000170 1 2 1 1 1 C6 C 13 28.98 ? ? 1 ? ? ? C6 ssa37 bmse000170 1 3 1 1 1 C7 C 13 34.1 ? ? 1 ? ? ? C7 ssa38 bmse000170 1 4 1 1 1 C11 C 13 55.3 ? ? 1 ? ? ? C11 ssa28 bmse000170 1 5 1 1 1 C14 C 13 41.39 ? ? 1 ? ? ? C14 ssa30 bmse000170 1 6 1 1 1 C17 C 13 46.18 ? ? 1 ? ? ? C17 ssa22 bmse000170 1 7 1 1 1 C22 C 13 46.18 ? ? 1 ? ? ? C22 ssa17 bmse000170 1 8 1 1 1 C28 C 13 55.3 ? ? 1 ? ? ? C28 ssa11 bmse000170 1 9 1 1 1 C30 C 13 41.39 ? ? 1 ? ? ? C30 ssa14 bmse000170 1 10 1 1 1 C32 C 13 56.8 ? ? 1 ? ? ? C32 ssa2 bmse000170 1 11 1 1 1 C37 C 13 28.98 ? ? 1 ? ? ? C37 ssa6 bmse000170 1 12 1 1 1 C38 C 13 34.1 ? ? 1 ? ? ? C38 ssa7 bmse000170 1 13 1 1 1 H43 H 1 3.77 ? ? 1 ? ? ? H43 ssa65,54,55,58,59 bmse000170 1 14 1 1 1 H45 H 1 2.16 ? ? 1 ? ? ? H45 ssa46,69,70 bmse000170 1 15 1 1 1 H46 H 1 2.16 ? ? 1 ? ? ? H46 ssa45,69,70 bmse000170 1 16 1 1 1 H47 H 1 2.53 ? ? 1 ? ? ? H47 ssa48,71,72 bmse000170 1 17 1 1 1 H48 H 1 2.53 ? ? 1 ? ? ? H48 ssa47,71,72 bmse000170 1 18 1 1 1 H50 H 1 4.75 ? ? 1 ? ? ? H50 ssa61 bmse000170 1 19 1 1 1 H51 H 1 3.14 ? ? 1 ? ? ? H51 ssa52,63,64 bmse000170 1 20 1 1 1 H52 H 1 3.14 ? ? 1 ? ? ? H52 ssa51,63,64 bmse000170 1 21 1 1 1 H54 H 1 3.77 ? ? 1 ? ? ? H54 ssa55,58,59,43,65 bmse000170 1 22 1 1 1 H55 H 1 3.77 ? ? 1 ? ? ? H55 ssa54,58,59 bmse000170 1 23 1 1 1 H58 H 1 3.77 ? ? 1 ? ? ? H58 ssa54,55,59 bmse000170 1 24 1 1 1 H59 H 1 3.77 ? ? 1 ? ? ? H59 ssa54,55,58 bmse000170 1 25 1 1 1 H61 H 1 4.75 ? ? 1 ? ? ? H61 ssa50 bmse000170 1 26 1 1 1 H63 H 1 3.14 ? ? 1 ? ? ? H63 ssa51,52,64 bmse000170 1 27 1 1 1 H64 H 1 3.14 ? ? 1 ? ? ? H64 ssa51,52,63 bmse000170 1 28 1 1 1 H65 H 1 3.77 ? ? 1 ? ? ? H65 ssa43,54,55,58,59 bmse000170 1 29 1 1 1 H69 H 1 2.16 ? ? 1 ? ? ? H69 ssa45,46,70 bmse000170 1 30 1 1 1 H70 H 1 2.16 ? ? 1 ? ? ? H70 ssa45,46,69 bmse000170 1 31 1 1 1 H71 H 1 2.53 ? ? 1 ? ? ? H71 ssa47,48,72 bmse000170 1 32 1 1 1 H72 H 1 2.53 ? ? 1 ? ? ? H72 ssa47,48,71 bmse000170 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 bmse000170 _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 ? ? bmse000170 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 ? ? bmse000170 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 ? ? bmse000170 1 2 ? ? bmse000170 1 3 ? ? bmse000170 1 4 ? ? bmse000170 1 5 ? ? bmse000170 1 6 ? ? bmse000170 1 7 ? ? bmse000170 1 8 ? ? bmse000170 1 9 ? ? bmse000170 1 10 ? ? bmse000170 1 11 ? ? bmse000170 1 12 ? ? bmse000170 1 13 ? ? bmse000170 1 14 ? ? bmse000170 1 15 ? ? bmse000170 1 16 ? ? bmse000170 1 17 ? ? bmse000170 1 18 ? ? bmse000170 1 19 ? ? bmse000170 1 20 ? ? bmse000170 1 21 ? ? bmse000170 1 22 ? ? bmse000170 1 23 ? ? bmse000170 1 24 ? ? bmse000170 1 25 ? ? bmse000170 1 26 ? ? bmse000170 1 27 ? ? bmse000170 1 28 ? ? bmse000170 1 29 ? ? bmse000170 1 30 ? ? bmse000170 1 31 ? ? bmse000170 1 32 ? ? bmse000170 1 33 ? ? bmse000170 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 0.50 ? Height bmse000170 1 2 0.12 ? Height bmse000170 1 3 0.54 ? Height bmse000170 1 4 0.62 ? Height bmse000170 1 5 0.12 ? Height bmse000170 1 6 0.55 ? Height bmse000170 1 7 2.12 ? Height bmse000170 1 8 3.87 ? Height bmse000170 1 9 12.01 ? Height bmse000170 1 10 7.09 ? Height bmse000170 1 11 11.41 ? Height bmse000170 1 12 3.22 ? Height bmse000170 1 13 2.00 ? Height bmse000170 1 14 2.59 ? Height bmse000170 1 15 2.83 ? Height bmse000170 1 16 3.29 ? Height bmse000170 1 17 2.93 ? Height bmse000170 1 18 3.01 ? Height bmse000170 1 19 3.14 ? Height bmse000170 1 20 2.75 ? Height bmse000170 1 21 2.60 ? Height bmse000170 1 22 0.57 ? Height bmse000170 1 23 1.29 ? Height bmse000170 1 24 2.59 ? Height bmse000170 1 25 4.75 ? Height bmse000170 1 26 5.08 ? Height bmse000170 1 27 2.80 ? Height bmse000170 1 28 1.21 ? Height bmse000170 1 29 0.65 ? Height bmse000170 1 30 2.82 ? Height bmse000170 1 31 6.57 ? Height bmse000170 1 32 6.24 ? Height bmse000170 1 33 2.32 ? Height bmse000170 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 4.7683 ? bmse000170 1 2 1 4.7635 ? bmse000170 1 3 1 4.7589 ? bmse000170 1 4 1 4.7491 ? bmse000170 1 5 1 4.7443 ? bmse000170 1 6 1 4.7397 ? bmse000170 1 7 1 3.8083 ? bmse000170 1 8 1 3.7787 ? bmse000170 1 9 1 3.7738 ? bmse000170 1 10 1 3.7665 ? bmse000170 1 11 1 3.7608 ? bmse000170 1 12 1 3.7541 ? bmse000170 1 13 1 3.7263 ? bmse000170 1 14 1 3.3213 ? bmse000170 1 15 1 3.3124 ? bmse000170 1 16 1 3.2926 ? bmse000170 1 17 1 3.2838 ? bmse000170 1 18 1 2.9802 ? bmse000170 1 19 1 2.9608 ? bmse000170 1 20 1 2.9515 ? bmse000170 1 21 1 2.9323 ? bmse000170 1 22 1 2.5855 ? bmse000170 1 23 1 2.5700 ? bmse000170 1 24 1 2.5547 ? bmse000170 1 25 1 2.5391 ? bmse000170 1 26 1 2.5198 ? bmse000170 1 27 1 2.5044 ? bmse000170 1 28 1 2.4888 ? bmse000170 1 29 1 2.4736 ? bmse000170 1 30 1 2.1753 ? bmse000170 1 31 1 2.1602 ? bmse000170 1 32 1 2.1471 ? bmse000170 1 33 1 2.1318 ? bmse000170 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 bmse000170 _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 ? ? bmse000170 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 ? ? bmse000170 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 ? ? bmse000170 2 2 ? ? bmse000170 2 3 ? ? bmse000170 2 4 ? ? bmse000170 2 5 ? ? bmse000170 2 6 ? ? bmse000170 2 7 ? ? bmse000170 2 8 ? ? bmse000170 2 9 ? ? bmse000170 2 10 ? ? bmse000170 2 11 ? ? bmse000170 2 12 ? ? bmse000170 2 13 ? ? bmse000170 2 14 ? ? bmse000170 2 15 ? ? bmse000170 2 16 ? ? bmse000170 2 17 ? ? bmse000170 2 18 ? ? bmse000170 2 19 ? ? bmse000170 2 20 ? ? bmse000170 2 21 ? ? bmse000170 2 22 ? ? bmse000170 2 23 ? ? bmse000170 2 24 ? ? bmse000170 2 25 ? ? bmse000170 2 26 ? ? bmse000170 2 27 ? ? bmse000170 2 28 ? ? bmse000170 2 29 ? ? bmse000170 2 30 ? ? bmse000170 2 31 ? ? bmse000170 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 0.71 ? Height bmse000170 2 2 0.80 ? Height bmse000170 2 3 0.85 ? Height bmse000170 2 4 0.78 ? Height bmse000170 2 5 2.68 ? Height bmse000170 2 6 4.46 ? Height bmse000170 2 7 15.00 ? Height bmse000170 2 8 8.76 ? Height bmse000170 2 9 14.19 ? Height bmse000170 2 10 4.17 ? Height bmse000170 2 11 2.58 ? Height bmse000170 2 12 3.17 ? Height bmse000170 2 13 3.52 ? Height bmse000170 2 14 4.08 ? Height bmse000170 2 15 3.64 ? Height bmse000170 2 16 3.67 ? Height bmse000170 2 17 3.84 ? Height bmse000170 2 18 3.38 ? Height bmse000170 2 19 3.20 ? Height bmse000170 2 20 0.68 ? Height bmse000170 2 21 1.57 ? Height bmse000170 2 22 3.15 ? Height bmse000170 2 23 5.87 ? Height bmse000170 2 24 6.36 ? Height bmse000170 2 25 3.46 ? Height bmse000170 2 26 1.50 ? Height bmse000170 2 27 0.82 ? Height bmse000170 2 28 3.41 ? Height bmse000170 2 29 7.97 ? Height bmse000170 2 30 7.64 ? Height bmse000170 2 31 2.88 ? Height bmse000170 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 4.7683 ? bmse000170 2 2 1 4.7595 ? bmse000170 2 3 1 4.7491 ? bmse000170 2 4 1 4.7403 ? bmse000170 2 5 1 3.8084 ? bmse000170 2 6 1 3.7795 ? bmse000170 2 7 1 3.7740 ? bmse000170 2 8 1 3.7671 ? bmse000170 2 9 1 3.7609 ? bmse000170 2 10 1 3.7546 ? bmse000170 2 11 1 3.7264 ? bmse000170 2 12 1 3.3214 ? bmse000170 2 13 1 3.3124 ? bmse000170 2 14 1 3.2927 ? bmse000170 2 15 1 3.2839 ? bmse000170 2 16 1 2.9804 ? bmse000170 2 17 1 2.9610 ? bmse000170 2 18 1 2.9517 ? bmse000170 2 19 1 2.9325 ? bmse000170 2 20 1 2.5857 ? bmse000170 2 21 1 2.5703 ? bmse000170 2 22 1 2.5549 ? bmse000170 2 23 1 2.5393 ? bmse000170 2 24 1 2.5203 ? bmse000170 2 25 1 2.5050 ? bmse000170 2 26 1 2.4893 ? bmse000170 2 27 1 2.4742 ? bmse000170 2 28 1 2.1757 ? bmse000170 2 29 1 2.1605 ? bmse000170 2 30 1 2.1475 ? bmse000170 2 31 1 2.1322 ? bmse000170 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 bmse000170 _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 ? ? bmse000170 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 ? ? bmse000170 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000170 3 2 ? ? bmse000170 3 3 ? ? bmse000170 3 4 ? ? bmse000170 3 5 ? ? bmse000170 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 4.75 ? ? ? dd bmse000170 3 2 1 3.77 ? ? ? m bmse000170 3 3 1 3.14 ? ? ? ddd bmse000170 3 4 1 2.53 ? ? ? m bmse000170 3 5 1 2.16 ? ? ? q bmse000170 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 ? ? 4.75 ? ? ? 1 1 1 1 H50 ? bmse000170 3 1 1 ? ? 4.75 ? ? ? 1 1 1 1 H61 ? bmse000170 3 2 1 ? ? 3.77 ? ? ? 1 1 1 1 H43 ? bmse000170 3 2 1 ? ? 3.77 ? ? ? 1 1 1 1 H54 ? bmse000170 3 2 1 ? ? 3.77 ? ? ? 1 1 1 1 H55 ? bmse000170 3 2 1 ? ? 3.77 ? ? ? 1 1 1 1 H58 ? bmse000170 3 2 1 ? ? 3.77 ? ? ? 1 1 1 1 H59 ? bmse000170 3 2 1 ? ? 3.77 ? ? ? 1 1 1 1 H65 ? bmse000170 3 3 1 ? ? 3.14 ? ? ? 1 1 1 1 H61 ? bmse000170 3 3 1 ? ? 3.14 ? ? ? 1 1 1 1 H61 ? bmse000170 3 3 1 ? ? 3.14 ? ? ? 1 1 1 1 H63 ? bmse000170 3 3 1 ? ? 3.14 ? ? ? 1 1 1 1 H64 ? bmse000170 3 4 1 ? ? 2.53 ? ? ? 1 1 1 1 H47 ? bmse000170 3 4 1 ? ? 2.53 ? ? ? 1 1 1 1 H48 ? bmse000170 3 4 1 ? ? 2.53 ? ? ? 1 1 1 1 H71 ? bmse000170 3 4 1 ? ? 2.53 ? ? ? 1 1 1 1 H72 ? bmse000170 3 5 1 ? ? 2.16 ? ? ? 1 1 1 1 H45 ? bmse000170 3 5 1 ? ? 2.16 ? ? ? 1 1 1 1 H46 ? bmse000170 3 5 1 ? ? 2.16 ? ? ? 1 1 1 1 H69 ? bmse000170 3 5 1 ? ? 2.16 ? ? ? 1 1 1 1 H70 ? bmse000170 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 ? ? bmse000170 3 2 ? ? bmse000170 3 3 ? ? bmse000170 3 4 ? ? bmse000170 3 5 ? ? bmse000170 3 6 ? ? bmse000170 3 7 ? ? bmse000170 3 8 ? ? bmse000170 3 9 ? ? bmse000170 3 10 ? ? bmse000170 3 11 ? ? bmse000170 3 12 ? ? bmse000170 3 13 ? ? bmse000170 3 14 ? ? bmse000170 3 15 ? ? bmse000170 3 16 ? ? bmse000170 3 17 ? ? bmse000170 3 18 ? ? bmse000170 3 19 ? ? bmse000170 3 20 ? ? bmse000170 3 21 ? ? bmse000170 3 22 ? ? bmse000170 3 23 ? ? bmse000170 3 24 ? ? bmse000170 3 25 ? ? bmse000170 3 26 ? ? bmse000170 3 27 ? ? bmse000170 3 28 ? ? bmse000170 3 29 ? ? bmse000170 3 30 ? ? bmse000170 3 31 ? ? bmse000170 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 27100518 ? Height bmse000170 3 2 31699928 ? Height bmse000170 3 3 34720716 ? Height bmse000170 3 4 33342860 ? Height bmse000170 3 5 69477192 ? Height bmse000170 3 6 150173488 ? Height bmse000170 3 7 500090400 ? Height bmse000170 3 8 464264480 ? Height bmse000170 3 9 67488760 ? Height bmse000170 3 10 103799032 ? Height bmse000170 3 11 113696984 ? Height bmse000170 3 12 131590184 ? Height bmse000170 3 13 121937992 ? Height bmse000170 3 14 112814280 ? Height bmse000170 3 15 120352280 ? Height bmse000170 3 16 106728720 ? Height bmse000170 3 17 95826960 ? Height bmse000170 3 18 21703650 ? Height bmse000170 3 19 51946804 ? Height bmse000170 3 20 103205872 ? Height bmse000170 3 21 174365888 ? Height bmse000170 3 22 104941920 ? Height bmse000170 3 23 116956640 ? Height bmse000170 3 24 185888368 ? Height bmse000170 3 25 111840472 ? Height bmse000170 3 26 52700152 ? Height bmse000170 3 27 27190234 ? Height bmse000170 3 28 115750160 ? Height bmse000170 3 29 276497088 ? Height bmse000170 3 30 264062640 ? Height bmse000170 3 31 98703080 ? Height bmse000170 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 4.766 ? bmse000170 3 2 1 4.757 ? bmse000170 3 3 1 4.747 ? bmse000170 3 4 1 4.738 ? bmse000170 3 5 1 3.807 ? bmse000170 3 6 1 3.781 ? bmse000170 3 7 1 3.773 ? bmse000170 3 8 1 3.762 ? bmse000170 3 9 1 3.727 ? bmse000170 3 10 1 3.321 ? bmse000170 3 11 1 3.313 ? bmse000170 3 12 1 3.293 ? bmse000170 3 13 1 3.284 ? bmse000170 3 14 1 2.984 ? bmse000170 3 15 1 2.964 ? bmse000170 3 16 1 2.956 ? bmse000170 3 17 1 2.936 ? bmse000170 3 18 1 2.587 ? bmse000170 3 19 1 2.571 ? bmse000170 3 20 1 2.556 ? bmse000170 3 21 1 2.540 ? bmse000170 3 22 1 2.534 ? bmse000170 3 23 1 2.524 ? bmse000170 3 24 1 2.518 ? bmse000170 3 25 1 2.503 ? bmse000170 3 26 1 2.487 ? bmse000170 3 27 1 2.472 ? bmse000170 3 28 1 2.177 ? bmse000170 3 29 1 2.161 ? bmse000170 3 30 1 2.148 ? bmse000170 3 31 1 2.133 ? bmse000170 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 bmse000170 _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 ? ? bmse000170 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 ? ? bmse000170 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000170 4 2 ? ? bmse000170 4 3 ? ? bmse000170 4 4 ? ? bmse000170 4 5 ? ? bmse000170 4 6 ? ? bmse000170 4 7 ? ? bmse000170 4 8 ? ? bmse000170 4 9 ? ? bmse000170 4 10 ? ? bmse000170 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 1 179.04 ? ? ? s bmse000170 4 2 ? 177.73 ? ? ? ? bmse000170 4 3 ? 176.84 ? ? ? ? bmse000170 4 4 ? 174.58 ? ? ? ? bmse000170 4 5 1 56.8 ? ? ? ? bmse000170 4 6 1 55.3 ? ? ? ? bmse000170 4 7 1 46.18 ? ? ? ? bmse000170 4 8 1 41.39 ? ? ? ? bmse000170 4 9 1 34.1 ? ? ? ? bmse000170 4 10 1 28.98 ? ? ? ? bmse000170 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 ? ? 179.04 ? ? ? 1 1 1 1 ? Nonprotonatedandunassignable bmse000170 4 2 ? ? ? 177.73 ? ? ? 1 1 1 1 ? Nonprotonatedandunassignable bmse000170 4 3 ? ? ? 176.84 ? ? ? 1 1 1 1 ? Nonprotonatedandunassignable bmse000170 4 4 ? ? ? 174.58 ? ? ? 1 1 1 1 ? Nonprotonatedandunassignable bmse000170 4 5 1 ? ? 56.8 ? ? ? 1 1 1 1 C2 ? bmse000170 4 5 1 ? ? 56.8 ? ? ? 1 1 1 1 C32 ? bmse000170 4 6 1 ? ? 55.3 ? ? ? 1 1 1 1 C11 ? bmse000170 4 6 1 ? ? 55.3 ? ? ? 1 1 1 1 C28 ? bmse000170 4 7 1 ? ? 46.18 ? ? ? 1 1 1 1 C17 ? bmse000170 4 7 1 ? ? 46.18 ? ? ? 1 1 1 1 C22 ? bmse000170 4 8 1 ? ? 41.39 ? ? ? 1 1 1 1 C14 ? bmse000170 4 8 1 ? ? 41.39 ? ? ? 1 1 1 1 C30 ? bmse000170 4 9 1 ? ? 34.1 ? ? ? 1 1 1 1 C38 ? bmse000170 4 9 1 ? ? 34.1 ? ? ? 1 1 1 1 C7 ? bmse000170 4 10 1 ? ? 28.98 ? ? ? 1 1 1 1 C37 ? bmse000170 4 10 1 ? ? 28.98 ? ? ? 1 1 1 1 C6 ? bmse000170 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 ? ? bmse000170 4 2 ? ? bmse000170 4 3 ? ? bmse000170 4 4 ? ? bmse000170 4 5 ? ? bmse000170 4 6 ? ? bmse000170 4 7 ? ? bmse000170 4 8 ? ? bmse000170 4 9 ? ? bmse000170 4 10 ? ? bmse000170 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 212959792 ? Height bmse000170 4 2 118252456 ? Height bmse000170 4 3 180213648 ? Height bmse000170 4 4 154252032 ? Height bmse000170 4 5 298978240 ? Height bmse000170 4 6 163370688 ? Height bmse000170 4 7 244539792 ? Height bmse000170 4 8 125046712 ? Height bmse000170 4 9 181808496 ? Height bmse000170 4 10 220838272 ? Height bmse000170 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 1 179.074 ? bmse000170 4 2 1 177.754 ? bmse000170 4 3 1 176.861 ? bmse000170 4 4 1 174.620 ? bmse000170 4 5 1 56.804 ? bmse000170 4 6 1 55.300 ? bmse000170 4 7 1 46.188 ? bmse000170 4 8 1 41.381 ? bmse000170 4 9 1 34.101 ? bmse000170 4 10 1 28.985 ? bmse000170 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 bmse000170 _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 ? ? bmse000170 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 ? ? bmse000170 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000170 5 2 ? ? bmse000170 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 56.8 ? ? ? s bmse000170 5 2 1 55.3 ? ? ? ? bmse000170 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 ? ? 56.8 ? ? ? 1 1 1 1 C2 ? bmse000170 5 1 1 ? ? 56.8 ? ? ? 1 1 1 1 C32 ? bmse000170 5 2 1 ? ? 55.3 ? ? ? 1 1 1 1 C11 ? bmse000170 5 2 1 ? ? 55.3 ? ? ? 1 1 1 1 C28 ? bmse000170 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 bmse000170 _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 ? ? bmse000170 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 ? ? bmse000170 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000170 6 2 ? ? bmse000170 6 3 ? ? bmse000170 6 4 ? ? bmse000170 6 5 ? ? bmse000170 6 6 ? ? bmse000170 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 56.8 ? ? ? s bmse000170 6 2 1 55.3 ? ? ? ? bmse000170 6 3 1 46.18 ? ? ? ? bmse000170 6 4 1 41.4 ? ? ? ? bmse000170 6 5 1 34.1 ? ? ? ? bmse000170 6 6 1 28.99 ? ? ? ? bmse000170 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 ? ? 56.8 ? ? ? 1 1 1 1 C2 ? bmse000170 6 1 1 ? ? 56.8 ? ? ? 1 1 1 1 C32 ? bmse000170 6 2 1 ? ? 55.3 ? ? ? 1 1 1 1 C11 ? bmse000170 6 2 1 ? ? 55.3 ? ? ? 1 1 1 1 C28 ? bmse000170 6 3 1 ? ? 46.18 ? ? ? 1 1 1 1 C17 ? bmse000170 6 3 1 ? ? 46.18 ? ? ? 1 1 1 1 C22 ? bmse000170 6 4 1 ? ? 41.4 ? ? ? 1 1 1 1 C14 ? bmse000170 6 4 1 ? ? 41.4 ? ? ? 1 1 1 1 C30 ? bmse000170 6 5 1 ? ? 34.1 ? ? ? 1 1 1 1 C38 ? bmse000170 6 5 1 ? ? 34.1 ? ? ? 1 1 1 1 C7 ? bmse000170 6 6 1 ? ? 28.99 ? ? ? 1 1 1 1 C37 ? bmse000170 6 6 1 ? ? 28.99 ? ? ? 1 1 1 1 C6 ? bmse000170 6 stop_ save_