data_bmse000170 ####################### # Entry information # ####################### 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 2013-03-26 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000170 _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.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 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000170 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000170 4 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000170 5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000170 6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000170 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000170 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000170 9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000170 10 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000170 11 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000170 12 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000170 13 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000170 14 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000170 15 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000170 16 2011-04-20 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000170 17 2011-04-20 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000170 18 2011-04-29 2006-02-23 update BMRB 'Reprocessed assignments for new data' bmse000170 19 2011-07-14 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000170 20 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000170 21 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000170 22 2012-07-19 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000170 23 2012-07-19 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000170 24 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000170 25 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164993 to database loop' bmse000170 26 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000170 27 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000170 28 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000170 29 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000170 30 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000170 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _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_ ############################################# # Molecular system (assembly) description # ############################################# 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.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.Entry_ID _Entity_assembly.Assembly_ID 1 L_glutathione_oxidized 1 $L_glutathione_oxidized yes native no no bmse000170 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L_glutathione_oxidized _Entity.Sf_category entity _Entity.Sf_framecode L_glutathione_oxidized _Entity.Entry_ID bmse000170 _Entity.ID 1 _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_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 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.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.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _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_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $L_glutathione_oxidized 'chemical synthesis' bmse000170 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000170 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'L(-)-Glutathione, oxidized' _Chem_comp.Type non-polymer _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.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 bmse000170.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000170.mol _Chem_comp.Struct_file_format mol 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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=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 ; INCHI na na bmse000170 1 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 INCHI ALATIS 3.003 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.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N21 N 4.2690 5.4050 1 bmse000170 1 C9 C 4.2690 4.4050 2 bmse000170 1 C19 C 3.4030 3.9050 3 bmse000170 1 O35 O 3.4030 2.9050 4 bmse000170 1 O36 O 2.5369 4.4050 5 bmse000170 1 C1 C 5.1350 3.9050 6 bmse000170 1 C3 C 6.0010 4.4050 7 bmse000170 1 C13 C 6.8671 3.9050 8 bmse000170 1 O27 O 6.8671 2.9050 9 bmse000170 1 N25 N 7.7331 4.4050 10 bmse000170 1 C11 C 8.5991 3.9050 11 bmse000170 1 C17 C 9.4651 4.4050 12 bmse000170 1 O33 O 9.4651 5.4050 13 bmse000170 1 C7 C 8.5991 2.9050 14 bmse000170 1 S39 S 7.7331 2.4050 15 bmse000170 1 N23 N 10.3312 3.9050 16 bmse000170 1 C5 C 11.1972 4.4050 17 bmse000170 1 C15 C 12.0632 3.9050 18 bmse000170 1 O29 O 12.0632 2.9050 19 bmse000170 1 O30 O 12.9292 4.4050 20 bmse000170 1 N24 N 5.1350 -0.0950 21 bmse000170 1 C6 C 4.2690 -0.5950 22 bmse000170 1 C16 C 3.4030 -0.0950 23 bmse000170 1 O31 O 3.4030 0.9050 24 bmse000170 1 O32 O 2.5369 -0.5950 25 bmse000170 1 C18 C 6.0010 -0.5950 26 bmse000170 1 O34 O 6.0010 -1.5950 27 bmse000170 1 C12 C 6.8671 -0.0950 28 bmse000170 1 N26 N 7.7331 -0.5950 29 bmse000170 1 C8 C 6.8671 0.9050 30 bmse000170 1 S40 S 7.7331 1.4050 31 bmse000170 1 C10 C 9.4651 -3.5950 32 bmse000170 1 C20 C 9.4651 -4.5950 33 bmse000170 1 O37 O 8.5991 -5.0950 34 bmse000170 1 O38 O 10.3312 -5.0950 35 bmse000170 1 N22 N 10.3312 -3.0950 36 bmse000170 1 C2 C 8.5991 -3.0950 37 bmse000170 1 C4 C 8.5991 -2.0950 38 bmse000170 1 C14 C 7.7331 -1.5950 39 bmse000170 1 O28 O 6.8671 -2.0950 40 bmse000170 1 H61 H 3.7321 5.7150 41 bmse000170 1 H62 H 4.8059 5.7150 42 bmse000170 1 H57 H 4.8059 4.7150 43 bmse000170 1 H71 H 2.0000 4.0950 44 bmse000170 1 H41 H 4.7365 3.4301 45 bmse000170 1 H42 H 5.5335 3.4301 46 bmse000170 1 H45 H 6.3996 4.8799 47 bmse000170 1 H46 H 5.6025 4.8799 48 bmse000170 1 H67 H 7.7331 5.0250 49 bmse000170 1 H59 H 8.0622 3.5950 50 bmse000170 1 H53 H 8.8112 2.3224 51 bmse000170 1 H54 H 9.2097 3.0127 52 bmse000170 1 H65 H 10.3312 3.2850 53 bmse000170 1 H49 H 11.5957 4.8799 54 bmse000170 1 H50 H 10.7987 4.8799 55 bmse000170 1 H69 H 13.4662 4.0950 56 bmse000170 1 H66 H 5.1350 0.5250 57 bmse000170 1 H51 H 3.8705 -1.0699 58 bmse000170 1 H52 H 4.6675 -1.0699 59 bmse000170 1 H70 H 2.0000 -0.2850 60 bmse000170 1 H60 H 7.4040 0.2150 61 bmse000170 1 H68 H 8.2700 -0.2850 62 bmse000170 1 H55 H 6.6550 1.4876 63 bmse000170 1 H56 H 6.2565 0.7973 64 bmse000170 1 H58 H 10.0021 -3.9050 65 bmse000170 1 H72 H 10.3312 -5.7150 66 bmse000170 1 H63 H 10.8681 -3.4050 67 bmse000170 1 H64 H 10.3312 -2.4750 68 bmse000170 1 H43 H 7.9885 -2.9873 69 bmse000170 1 H44 H 8.3871 -3.6776 70 bmse000170 1 H47 H 9.2097 -2.2027 71 bmse000170 1 H48 H 8.8112 -1.5124 72 bmse000170 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N21 N1 BMRB bmse000170 1 C9 C2 BMRB bmse000170 1 C19 C3 BMRB bmse000170 1 O35 O4 BMRB bmse000170 1 O36 O5 BMRB bmse000170 1 C1 C6 BMRB bmse000170 1 C3 C7 BMRB bmse000170 1 C13 C8 BMRB bmse000170 1 O27 O9 BMRB bmse000170 1 N25 N10 BMRB bmse000170 1 C11 C11 BMRB bmse000170 1 C17 C12 BMRB bmse000170 1 O33 O13 BMRB bmse000170 1 C7 C14 BMRB bmse000170 1 S39 S15 BMRB bmse000170 1 N23 N16 BMRB bmse000170 1 C5 C17 BMRB bmse000170 1 C15 C18 BMRB bmse000170 1 O29 O19 BMRB bmse000170 1 O30 O20 BMRB bmse000170 1 N24 N21 BMRB bmse000170 1 C6 C22 BMRB bmse000170 1 C16 C23 BMRB bmse000170 1 O31 O24 BMRB bmse000170 1 O32 O25 BMRB bmse000170 1 C18 C26 BMRB bmse000170 1 O34 O27 BMRB bmse000170 1 C12 C28 BMRB bmse000170 1 N26 N29 BMRB bmse000170 1 C8 C30 BMRB bmse000170 1 S40 S31 BMRB bmse000170 1 C10 C32 BMRB bmse000170 1 C20 C33 BMRB bmse000170 1 O37 O34 BMRB bmse000170 1 O38 O35 BMRB bmse000170 1 N22 N36 BMRB bmse000170 1 C2 C37 BMRB bmse000170 1 C4 C38 BMRB bmse000170 1 C14 C39 BMRB bmse000170 1 O28 O40 BMRB bmse000170 1 H61 H41 BMRB bmse000170 1 H62 H42 BMRB bmse000170 1 H57 H43 BMRB bmse000170 1 H71 H44 BMRB bmse000170 1 H41 H45 BMRB bmse000170 1 H42 H46 BMRB bmse000170 1 H45 H47 BMRB bmse000170 1 H46 H48 BMRB bmse000170 1 H67 H49 BMRB bmse000170 1 H59 H50 BMRB bmse000170 1 H53 H51 BMRB bmse000170 1 H54 H52 BMRB bmse000170 1 H65 H53 BMRB bmse000170 1 H49 H54 BMRB bmse000170 1 H50 H55 BMRB bmse000170 1 H69 H56 BMRB bmse000170 1 H66 H57 BMRB bmse000170 1 H51 H58 BMRB bmse000170 1 H52 H59 BMRB bmse000170 1 H70 H60 BMRB bmse000170 1 H60 H61 BMRB bmse000170 1 H68 H62 BMRB bmse000170 1 H55 H63 BMRB bmse000170 1 H56 H64 BMRB bmse000170 1 H58 H65 BMRB bmse000170 1 H72 H66 BMRB bmse000170 1 H63 H67 BMRB bmse000170 1 H64 H68 BMRB bmse000170 1 H43 H69 BMRB bmse000170 1 H44 H70 BMRB bmse000170 1 H47 H71 BMRB bmse000170 1 H48 H72 BMRB bmse000170 1 N21 N21 ALATIS bmse000170 1 C9 C9 ALATIS bmse000170 1 C19 C19 ALATIS bmse000170 1 O35 O35 ALATIS bmse000170 1 O36 O36 ALATIS bmse000170 1 C1 C1 ALATIS bmse000170 1 C3 C3 ALATIS bmse000170 1 C13 C13 ALATIS bmse000170 1 O27 O27 ALATIS bmse000170 1 N25 N25 ALATIS bmse000170 1 C11 C11 ALATIS bmse000170 1 C17 C17 ALATIS bmse000170 1 O33 O33 ALATIS bmse000170 1 C7 C7 ALATIS bmse000170 1 S39 S39 ALATIS bmse000170 1 N23 N23 ALATIS bmse000170 1 C5 C5 ALATIS bmse000170 1 C15 C15 ALATIS bmse000170 1 O29 O29 ALATIS bmse000170 1 O30 O30 ALATIS bmse000170 1 N24 N24 ALATIS bmse000170 1 C6 C6 ALATIS bmse000170 1 C16 C16 ALATIS bmse000170 1 O31 O31 ALATIS bmse000170 1 O32 O32 ALATIS bmse000170 1 C18 C18 ALATIS bmse000170 1 O34 O34 ALATIS bmse000170 1 C12 C12 ALATIS bmse000170 1 N26 N26 ALATIS bmse000170 1 C8 C8 ALATIS bmse000170 1 S40 S40 ALATIS bmse000170 1 C10 C10 ALATIS bmse000170 1 C20 C20 ALATIS bmse000170 1 O37 O37 ALATIS bmse000170 1 O38 O38 ALATIS bmse000170 1 N22 N22 ALATIS bmse000170 1 C2 C2 ALATIS bmse000170 1 C4 C4 ALATIS bmse000170 1 C14 C14 ALATIS bmse000170 1 O28 O28 ALATIS bmse000170 1 H61 H61 ALATIS bmse000170 1 H62 H62 ALATIS bmse000170 1 H57 H57 ALATIS bmse000170 1 H71 H71 ALATIS bmse000170 1 H41 H41 ALATIS bmse000170 1 H42 H42 ALATIS bmse000170 1 H45 H45 ALATIS bmse000170 1 H46 H46 ALATIS bmse000170 1 H67 H67 ALATIS bmse000170 1 H59 H59 ALATIS bmse000170 1 H53 H53 ALATIS bmse000170 1 H54 H54 ALATIS bmse000170 1 H65 H65 ALATIS bmse000170 1 H49 H49 ALATIS bmse000170 1 H50 H50 ALATIS bmse000170 1 H69 H69 ALATIS bmse000170 1 H66 H66 ALATIS bmse000170 1 H51 H51 ALATIS bmse000170 1 H52 H52 ALATIS bmse000170 1 H70 H70 ALATIS bmse000170 1 H60 H60 ALATIS bmse000170 1 H68 H68 ALATIS bmse000170 1 H55 H55 ALATIS bmse000170 1 H56 H56 ALATIS bmse000170 1 H58 H58 ALATIS bmse000170 1 H72 H72 ALATIS bmse000170 1 H63 H63 ALATIS bmse000170 1 H64 H64 ALATIS bmse000170 1 H43 H43 ALATIS bmse000170 1 H44 H44 ALATIS bmse000170 1 H47 H47 ALATIS bmse000170 1 H48 H48 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C9 N21 bmse000170 1 2 covalent SING N21 H61 bmse000170 1 3 covalent SING N21 H62 bmse000170 1 4 covalent SING C9 C19 bmse000170 1 5 covalent SING C9 C1 bmse000170 1 6 covalent SING C9 H57 bmse000170 1 7 covalent DOUB C19 O35 bmse000170 1 8 covalent SING C19 O36 bmse000170 1 9 covalent SING O36 H71 bmse000170 1 10 covalent SING C1 C3 bmse000170 1 11 covalent SING C1 H41 bmse000170 1 12 covalent SING C1 H42 bmse000170 1 13 covalent SING C3 C13 bmse000170 1 14 covalent SING C3 H45 bmse000170 1 15 covalent SING C3 H46 bmse000170 1 16 covalent DOUB C13 O27 bmse000170 1 17 covalent SING C13 N25 bmse000170 1 18 covalent SING C11 N25 bmse000170 1 19 covalent SING N25 H67 bmse000170 1 20 covalent SING C11 C17 bmse000170 1 21 covalent SING C11 C7 bmse000170 1 22 covalent SING C11 H59 bmse000170 1 23 covalent DOUB C17 O33 bmse000170 1 24 covalent SING C17 N23 bmse000170 1 25 covalent SING C7 S39 bmse000170 1 26 covalent SING C7 H53 bmse000170 1 27 covalent SING C7 H54 bmse000170 1 28 covalent SING S39 S40 bmse000170 1 29 covalent SING N23 C5 bmse000170 1 30 covalent SING N23 H65 bmse000170 1 31 covalent SING C5 C15 bmse000170 1 32 covalent SING C5 H49 bmse000170 1 33 covalent SING C5 H50 bmse000170 1 34 covalent DOUB C15 O29 bmse000170 1 35 covalent SING C15 O30 bmse000170 1 36 covalent SING O30 H69 bmse000170 1 37 covalent SING N24 C6 bmse000170 1 38 covalent SING N24 C18 bmse000170 1 39 covalent SING N24 H66 bmse000170 1 40 covalent SING C6 C16 bmse000170 1 41 covalent SING C6 H51 bmse000170 1 42 covalent SING C6 H52 bmse000170 1 43 covalent DOUB C16 O31 bmse000170 1 44 covalent SING C16 O32 bmse000170 1 45 covalent SING O32 H70 bmse000170 1 46 covalent DOUB C18 O34 bmse000170 1 47 covalent SING C18 C12 bmse000170 1 48 covalent SING C12 N26 bmse000170 1 49 covalent SING C12 C8 bmse000170 1 50 covalent SING C12 H60 bmse000170 1 51 covalent SING N26 C14 bmse000170 1 52 covalent SING N26 H68 bmse000170 1 53 covalent SING C8 S40 bmse000170 1 54 covalent SING C8 H55 bmse000170 1 55 covalent SING C8 H56 bmse000170 1 56 covalent SING C10 C20 bmse000170 1 57 covalent SING C10 N22 bmse000170 1 58 covalent SING C10 C2 bmse000170 1 59 covalent SING C10 H58 bmse000170 1 60 covalent DOUB C20 O37 bmse000170 1 61 covalent SING C20 O38 bmse000170 1 62 covalent SING O38 H72 bmse000170 1 63 covalent SING N22 H63 bmse000170 1 64 covalent SING N22 H64 bmse000170 1 65 covalent SING C2 C4 bmse000170 1 66 covalent SING C2 H43 bmse000170 1 67 covalent SING C2 H44 bmse000170 1 68 covalent SING C4 C14 bmse000170 1 69 covalent SING C4 H47 bmse000170 1 70 covalent SING C4 H48 bmse000170 1 71 covalent DOUB C14 O28 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000170 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _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_ ############################ # Computer software used # ############################ 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 loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## 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_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000170 _NMR_spectrometer.ID 2 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000170 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.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 2 $Bruker_DMX_400 bmse000170 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000170 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000170 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000170 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000170 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000170 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000170 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000170 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000170 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000170 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000170 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000170 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000170 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000170 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000170 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000170 1 5 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000170 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000170 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000170 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000170 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000170 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000170 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000170 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000170 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000170 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000170 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000170 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000170 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000170 1 9 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000170 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000170 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000170 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000170 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000170 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 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.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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _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 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.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.Ambiguity_code _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 C9 C 13 56.8 1 C2 ssa32 bmse000170 1 2 1 1 1 C1 C 13 28.98 1 C6 ssa37 bmse000170 1 3 1 1 1 C3 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 C7 C 13 41.39 1 C14 ssa30 bmse000170 1 6 1 1 1 C5 C 13 46.18 1 C17 ssa22 bmse000170 1 7 1 1 1 C6 C 13 46.18 1 C22 ssa17 bmse000170 1 8 1 1 1 C12 C 13 55.3 1 C28 ssa11 bmse000170 1 9 1 1 1 C8 C 13 41.39 1 C30 ssa14 bmse000170 1 10 1 1 1 C10 C 13 56.8 1 C32 ssa2 bmse000170 1 11 1 1 1 C2 C 13 28.98 1 C37 ssa6 bmse000170 1 12 1 1 1 C4 C 13 34.1 1 C38 ssa7 bmse000170 1 13 1 1 1 H57 H 1 3.77 1 H43 ssa65,54,55,58,59 bmse000170 1 14 1 1 1 H41 H 1 2.16 1 H45 ssa46,69,70 bmse000170 1 15 1 1 1 H42 H 1 2.16 1 H46 ssa45,69,70 bmse000170 1 16 1 1 1 H45 H 1 2.53 1 H47 ssa48,71,72 bmse000170 1 17 1 1 1 H46 H 1 2.53 1 H48 ssa47,71,72 bmse000170 1 18 1 1 1 H59 H 1 4.75 1 H50 ssa61 bmse000170 1 19 1 1 1 H53 H 1 3.14 1 H51 ssa52,63,64 bmse000170 1 20 1 1 1 H54 H 1 3.14 1 H52 ssa51,63,64 bmse000170 1 21 1 1 1 H49 H 1 3.77 1 H54 ssa55,58,59,43,65 bmse000170 1 22 1 1 1 H50 H 1 3.77 1 H55 ssa54,58,59 bmse000170 1 23 1 1 1 H51 H 1 3.77 1 H58 ssa54,55,59 bmse000170 1 24 1 1 1 H52 H 1 3.77 1 H59 ssa54,55,58 bmse000170 1 25 1 1 1 H60 H 1 4.75 1 H61 ssa50 bmse000170 1 26 1 1 1 H55 H 1 3.14 1 H63 ssa51,52,64 bmse000170 1 27 1 1 1 H56 H 1 3.14 1 H64 ssa51,52,63 bmse000170 1 28 1 1 1 H58 H 1 3.77 1 H65 ssa43,54,55,58,59 bmse000170 1 29 1 1 1 H43 H 1 2.16 1 H69 ssa45,46,70 bmse000170 1 30 1 1 1 H44 H 1 2.16 1 H70 ssa45,46,69 bmse000170 1 31 1 1 1 H47 H 1 2.53 1 H71 ssa47,48,72 bmse000170 1 32 1 1 1 H48 H 1 2.53 1 H72 ssa47,48,71 bmse000170 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000170 1 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000170 2 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000170 3 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.75 1 1 1 1 H59 bmse000170 3 1 1 4.75 1 1 1 1 H60 bmse000170 3 2 1 3.77 1 1 1 1 H57 bmse000170 3 2 1 3.77 1 1 1 1 H49 bmse000170 3 2 1 3.77 1 1 1 1 H50 bmse000170 3 2 1 3.77 1 1 1 1 H51 bmse000170 3 2 1 3.77 1 1 1 1 H52 bmse000170 3 2 1 3.77 1 1 1 1 H58 bmse000170 3 3 1 3.14 1 1 1 1 H60 bmse000170 3 3 1 3.14 1 1 1 1 H60 bmse000170 3 3 1 3.14 1 1 1 1 H55 bmse000170 3 3 1 3.14 1 1 1 1 H56 bmse000170 3 4 1 2.53 1 1 1 1 H45 bmse000170 3 4 1 2.53 1 1 1 1 H46 bmse000170 3 4 1 2.53 1 1 1 1 H47 bmse000170 3 4 1 2.53 1 1 1 1 H48 bmse000170 3 5 1 2.16 1 1 1 1 H41 bmse000170 3 5 1 2.16 1 1 1 1 H42 bmse000170 3 5 1 2.16 1 1 1 1 H43 bmse000170 3 5 1 2.16 1 1 1 1 H44 bmse000170 3 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000170 4 stop_ loop_ _Peak.ID _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.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.Val _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 C9 ? bmse000170 4 5 1 56.8 1 1 1 1 C10 ? bmse000170 4 6 1 55.3 1 1 1 1 C11 ? bmse000170 4 6 1 55.3 1 1 1 1 C12 ? bmse000170 4 7 1 46.18 1 1 1 1 C5 ? bmse000170 4 7 1 46.18 1 1 1 1 C6 ? bmse000170 4 8 1 41.39 1 1 1 1 C7 ? bmse000170 4 8 1 41.39 1 1 1 1 C8 ? bmse000170 4 9 1 34.1 1 1 1 1 C4 ? bmse000170 4 9 1 34.1 1 1 1 1 C3 ? bmse000170 4 10 1 28.98 1 1 1 1 C2 ? bmse000170 4 10 1 28.98 1 1 1 1 C1 ? bmse000170 4 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000170 5 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 56.8 1 1 1 1 C9 bmse000170 5 1 1 56.8 1 1 1 1 C10 bmse000170 5 2 1 55.3 1 1 1 1 C11 bmse000170 5 2 1 55.3 1 1 1 1 C12 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000170 6 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 56.8 1 1 1 1 C9 bmse000170 6 1 1 56.8 1 1 1 1 C10 bmse000170 6 2 1 55.3 1 1 1 1 C11 bmse000170 6 2 1 55.3 1 1 1 1 C12 bmse000170 6 3 1 46.18 1 1 1 1 C5 bmse000170 6 3 1 46.18 1 1 1 1 C6 bmse000170 6 4 1 41.4 1 1 1 1 C7 bmse000170 6 4 1 41.4 1 1 1 1 C8 bmse000170 6 5 1 34.1 1 1 1 1 C4 bmse000170 6 5 1 34.1 1 1 1 1 C3 bmse000170 6 6 1 28.99 1 1 1 1 C2 bmse000170 6 6 1 28.99 1 1 1 1 C1 bmse000170 6 stop_ save_