data_bmse000185 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000185 _Entry.Title L_glutathione_reduced _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 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/BMSE000185 _Entry.BMRB_internal_directory_name L_glutathione_reduced loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse000185 2 Mark Anderson M. E. bmse000185 3 John Markley J. L. bmse000185 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000185 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000185 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000185 '1H chemical shifts' 10 bmse000185 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000185 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000185 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000185 4 . . 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000185 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000185 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000185 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000185 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000185 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000185 10 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000185 11 . . 2010-11-18 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000185 12 . . 2010-11-18 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000185 13 . . 2010-11-23 2006-02-23 update BMRB 'Added reference to software called NUTS' bmse000185 14 . . 2010-12-20 2006-02-23 update BMRB 'Reprocessed assignments for new data' bmse000185 15 . . 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000185 16 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000185 17 . . 2011-07-14 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000185 18 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000185 19 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000185 20 . . 2012-07-19 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000185 21 . . 2012-07-19 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000185 22 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000185 23 . . 2012-07-26 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000185 24 . . 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000185 25 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85165006 to database loop' bmse000185 26 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000185 27 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000185 28 . . 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000185 29 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000185 30 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000185 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000185 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 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. bmse000185 1 2 T. Barrett T. ? bmse000185 1 3 D. Benson D. A. bmse000185 1 4 S. Bryant S. H. bmse000185 1 5 K. Canese K. ? bmse000185 1 6 V. Chetvenin V. ? bmse000185 1 7 D. Church D. M. bmse000185 1 8 M. DiCuccio M. ? bmse000185 1 9 R. Edgar R. ? bmse000185 1 10 S. Federhen S. ? bmse000185 1 11 L. Geer L. Y. bmse000185 1 12 W. Helmberg W. ? bmse000185 1 13 Y. Kapustin Y. ? bmse000185 1 14 D. Kenton D. L. bmse000185 1 15 O. Khovayko O. ? bmse000185 1 16 D. Lipman D. J. bmse000185 1 17 T. Madden T. L. bmse000185 1 18 D. Maglott D. R. bmse000185 1 19 J. Ostell J. ? bmse000185 1 20 K. Pruitt K. D. bmse000185 1 21 G. Schuler G. D. bmse000185 1 22 L. Schriml L. M. bmse000185 1 23 E. Sequeira E. ? bmse000185 1 24 S. Sherry S. T. bmse000185 1 25 K. Sirotkin K. ? bmse000185 1 26 A. Souvorov A. ? bmse000185 1 27 G. Starchenko G. ? bmse000185 1 28 T. Suzek T. O. bmse000185 1 29 R. Tatusov R. ? bmse000185 1 30 T. Tatusova T. A. bmse000185 1 31 L. Bagner L. ? bmse000185 1 32 E. Yaschenko E. ? bmse000185 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000185 _Assembly.ID 1 _Assembly.Name 'L-Glutathione reduced' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.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_reduced 1 $L_glutathione_reduced yes native no no bmse000185 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L_glutathione_reduced _Entity.Sf_category entity _Entity.Sf_framecode L_glutathione_reduced _Entity.Entry_ID bmse000185 _Entity.ID 1 _Entity.Name 'L-Glutathione reduced' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000185 1 stop_ save_ #################### # 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 bmse000185 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.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_reduced n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000185 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 bmse000185 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $L_glutathione_reduced 'chemical synthesis' bmse000185 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 bmse000185 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'L-Glutathione reduced' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H17 N3 O6 S' _Chem_comp.Formula_weight 307.3234800000 _Chem_comp.Formula_mono_iso_wt_nat 307.083805984 _Chem_comp.Formula_mono_iso_wt_13C 317.117354362 _Chem_comp.Formula_mono_iso_wt_15N 310.074910664 _Chem_comp.Formula_mono_iso_wt_13C_15N 320.1084590415 _Chem_comp.Image_file_name bmse000185.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000185.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 N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine synonym bmse000185 1 Glutathione-SH synonym bmse000185 1 Glutide synonym bmse000185 1 Glutathione synonym bmse000185 1 GLUTATHIONE synonym bmse000185 1 Neuthion synonym bmse000185 1 'Reduced glutathione' synonym bmse000185 1 Isethion synonym bmse000185 1 L-Glutathione synonym bmse000185 1 gamma-L-Glutamyl-L-cysteinyl-glycine synonym bmse000185 1 'Glutathione (reduced)' synonym bmse000185 1 5-L-Glutamyl-L-cysteinylglycine synonym bmse000185 1 L-Glutatione synonym bmse000185 1 Tathione synonym bmse000185 1 Panaron synonym bmse000185 1 Glutatione synonym bmse000185 1 Tathion synonym bmse000185 1 Triptide synonym bmse000185 1 Glutathion synonym bmse000185 1 gamma-L-Glutamyl-L-cysteinylglycine synonym bmse000185 1 'Glycine, L-gamma-glutamyl-L-cysteinyl-' synonym bmse000185 1 Glutatiol synonym bmse000185 1 'Glycine, N-(N-L-gamma-glutamyl-L-cysteinyl)-' synonym bmse000185 1 GSH synonym bmse000185 1 Ledac synonym bmse000185 1 N-(N-L-gamma-Glutamyl-L-cysteinyl)glycine synonym bmse000185 1 Copren synonym bmse000185 1 gamma-L-Glutamylcysteinylglycine synonym bmse000185 1 Glutinal synonym bmse000185 1 Deltathione synonym bmse000185 1 'Glutathione SH' synonym bmse000185 1 stop_ loop_ _Chem_comp_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/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 ; INCHI na na bmse000185 1 InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 INCHI ALATIS 3.003 bmse000185 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID '2-amino-4-[[1-(carboxymethylcarbamoyl)-2-sulfanyl-ethyl]carbamoyl]butanoic acid' IUPAC bmse000185 1 '2-amino-4-[[1-(carboxymethylcarbamoyl)-2-mercapto-ethyl]carbamoyl]butanoic acid' IUPAC_TRADITIONAL bmse000185 1 '2-amino-4-[[[1-[(carboxymethylamino)-oxo-methyl]-2-mercapto-ethyl]amino]-oxo-methyl]butanoic acid' IUPAC_CAS bmse000185 1 '2-amino-4-[[1-(carboxymethylcarbamoyl)-2-sulfanyl-ethyl]carbamoyl]butanoic acid' IUPAC_OPENEYE bmse000185 1 '2-amino-4-[[1-(carboxymethylcarbamoyl)-2-sulfanyl-ethyl]carbamoyl]butanoic acid' IUPAC_SYSTEMATIC bmse000185 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N bmse000185 1 canonical C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N bmse000185 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.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 N11 N 4.2690 1.6550 1 bmse000185 1 C5 C 4.2690 0.6550 2 bmse000185 1 C10 C 3.4030 0.1550 3 bmse000185 1 O18 O 3.4030 -0.8450 4 bmse000185 1 O19 O 2.5369 0.6550 5 bmse000185 1 C1 C 5.1350 0.1550 6 bmse000185 1 C2 C 6.0010 0.6550 7 bmse000185 1 C7 C 6.8671 0.1550 8 bmse000185 1 O14 O 6.8671 -0.8450 9 bmse000185 1 N13 N 7.7331 0.6550 10 bmse000185 1 C6 C 8.5991 0.1550 11 bmse000185 1 C9 C 9.4651 0.6550 12 bmse000185 1 O17 O 9.4651 1.6550 13 bmse000185 1 C4 C 8.5991 -0.8450 14 bmse000185 1 S20 S 7.7331 -1.3450 15 bmse000185 1 N12 N 10.3312 0.1550 16 bmse000185 1 C3 C 11.1972 0.6550 17 bmse000185 1 C8 C 12.0632 0.1550 18 bmse000185 1 O15 O 12.0632 -0.8450 19 bmse000185 1 O16 O 12.9292 0.6550 20 bmse000185 1 H31 H 3.7321 1.9650 21 bmse000185 1 H32 H 4.8059 1.9650 22 bmse000185 1 H29 H 4.8059 0.9650 23 bmse000185 1 H36 H 2.0000 0.3450 24 bmse000185 1 H21 H 4.7365 -0.3199 25 bmse000185 1 H22 H 5.5335 -0.3199 26 bmse000185 1 H23 H 6.3996 1.1299 27 bmse000185 1 H24 H 5.6025 1.1299 28 bmse000185 1 H34 H 7.7331 1.2750 29 bmse000185 1 H30 H 8.5991 0.7750 30 bmse000185 1 H27 H 8.8112 -1.4276 31 bmse000185 1 H28 H 9.2097 -0.7373 32 bmse000185 1 H33 H 10.3312 -0.4650 33 bmse000185 1 H25 H 11.5957 1.1299 34 bmse000185 1 H26 H 10.7987 1.1299 35 bmse000185 1 H35 H 13.4662 0.3450 36 bmse000185 1 H37 H 7.7331 -1.9650 37 bmse000185 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N11 N1 BMRB bmse000185 1 C5 C2 BMRB bmse000185 1 C10 C3 BMRB bmse000185 1 O18 O4 BMRB bmse000185 1 O19 O5 BMRB bmse000185 1 C1 C6 BMRB bmse000185 1 C2 C7 BMRB bmse000185 1 C7 C8 BMRB bmse000185 1 O14 O9 BMRB bmse000185 1 N13 N10 BMRB bmse000185 1 C6 C11 BMRB bmse000185 1 C9 C12 BMRB bmse000185 1 O17 O13 BMRB bmse000185 1 C4 C14 BMRB bmse000185 1 S20 S15 BMRB bmse000185 1 N12 N16 BMRB bmse000185 1 C3 C17 BMRB bmse000185 1 C8 C18 BMRB bmse000185 1 O15 O19 BMRB bmse000185 1 O16 O20 BMRB bmse000185 1 H31 H21 BMRB bmse000185 1 H32 H22 BMRB bmse000185 1 H29 H23 BMRB bmse000185 1 H36 H24 BMRB bmse000185 1 H21 H25 BMRB bmse000185 1 H22 H26 BMRB bmse000185 1 H23 H27 BMRB bmse000185 1 H24 H28 BMRB bmse000185 1 H34 H29 BMRB bmse000185 1 H30 H30 BMRB bmse000185 1 H27 H31 BMRB bmse000185 1 H28 H32 BMRB bmse000185 1 H33 H33 BMRB bmse000185 1 H25 H34 BMRB bmse000185 1 H26 H35 BMRB bmse000185 1 H35 H36 BMRB bmse000185 1 H37 H37 BMRB bmse000185 1 N11 N11 ALATIS bmse000185 1 C5 C5 ALATIS bmse000185 1 C10 C10 ALATIS bmse000185 1 O18 O18 ALATIS bmse000185 1 O19 O19 ALATIS bmse000185 1 C1 C1 ALATIS bmse000185 1 C2 C2 ALATIS bmse000185 1 C7 C7 ALATIS bmse000185 1 O14 O14 ALATIS bmse000185 1 N13 N13 ALATIS bmse000185 1 C6 C6 ALATIS bmse000185 1 C9 C9 ALATIS bmse000185 1 O17 O17 ALATIS bmse000185 1 C4 C4 ALATIS bmse000185 1 S20 S20 ALATIS bmse000185 1 N12 N12 ALATIS bmse000185 1 C3 C3 ALATIS bmse000185 1 C8 C8 ALATIS bmse000185 1 O15 O15 ALATIS bmse000185 1 O16 O16 ALATIS bmse000185 1 H31 H31 ALATIS bmse000185 1 H32 H32 ALATIS bmse000185 1 H29 H29 ALATIS bmse000185 1 H36 H36 ALATIS bmse000185 1 H21 H21 ALATIS bmse000185 1 H22 H22 ALATIS bmse000185 1 H23 H23 ALATIS bmse000185 1 H24 H24 ALATIS bmse000185 1 H34 H34 ALATIS bmse000185 1 H30 H30 ALATIS bmse000185 1 H27 H27 ALATIS bmse000185 1 H28 H28 ALATIS bmse000185 1 H33 H33 ALATIS bmse000185 1 H25 H25 ALATIS bmse000185 1 H26 H26 ALATIS bmse000185 1 H35 H35 ALATIS bmse000185 1 H37 H37 ALATIS bmse000185 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C5 N11 bmse000185 1 2 covalent SING N11 H31 bmse000185 1 3 covalent SING N11 H32 bmse000185 1 4 covalent SING C5 C10 bmse000185 1 5 covalent SING C5 C1 bmse000185 1 6 covalent SING C5 H29 bmse000185 1 7 covalent DOUB C10 O18 bmse000185 1 8 covalent SING C10 O19 bmse000185 1 9 covalent SING O19 H36 bmse000185 1 10 covalent SING C1 C2 bmse000185 1 11 covalent SING C1 H21 bmse000185 1 12 covalent SING C1 H22 bmse000185 1 13 covalent SING C2 C7 bmse000185 1 14 covalent SING C2 H23 bmse000185 1 15 covalent SING C2 H24 bmse000185 1 16 covalent DOUB C7 O14 bmse000185 1 17 covalent SING C7 N13 bmse000185 1 18 covalent SING C6 N13 bmse000185 1 19 covalent SING N13 H34 bmse000185 1 20 covalent SING C6 C9 bmse000185 1 21 covalent SING C6 C4 bmse000185 1 22 covalent SING C6 H30 bmse000185 1 23 covalent DOUB C9 O17 bmse000185 1 24 covalent SING C9 N12 bmse000185 1 25 covalent SING C4 S20 bmse000185 1 26 covalent SING C4 H27 bmse000185 1 27 covalent SING C4 H28 bmse000185 1 28 covalent SING S20 H37 bmse000185 1 29 covalent SING N12 C3 bmse000185 1 30 covalent SING N12 H33 bmse000185 1 31 covalent SING C3 C8 bmse000185 1 32 covalent SING C3 H25 bmse000185 1 33 covalent SING C3 H26 bmse000185 1 34 covalent DOUB C8 O15 bmse000185 1 35 covalent SING C8 O16 bmse000185 1 36 covalent SING O16 H35 bmse000185 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165006 sid 'L-Glutathione reduced' 'matching entry' bmse000185 1 no PubChem 149185 sid 'L-Glutathione reduced' 'matching entry' bmse000185 1 no PubChem 745 cid 'L-Glutathione reduced' 'matching entry' bmse000185 1 no PubChem 3353 sid 'L-Glutathione reduced' 'matching entry' bmse000185 1 no PubChem 124886 cid 'L-Glutathione reduced' 'matching entry' bmse000185 1 no KEGG C00051 'compound ID' 'L-Glutathione reduced' 'matching entry' bmse000185 1 no 'CAS Registry' 70-18-8 'registry number' 'L-Glutathione reduced' 'matching entry' bmse000185 1 no CHEBI 16856 ? 'L-Glutathione reduced' 'matching entry' bmse000185 1 no NSC 400639 ? 'L-Glutathione reduced' 'matching entry' bmse000185 1 no CCRIS 2094 ? 'L-Glutathione reduced' 'matching entry' bmse000185 1 no EINECS 200-725-4 ? 'L-Glutathione reduced' 'matching entry' bmse000185 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000185 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000185 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.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 'Glutathione reduced' 'natural abundance' 1 $L_glutathione_reduced Solute 100 mM sigma/aldrich 'Glutathione reduced' bmse000185 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000185 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000185 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000185 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000185 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000185 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.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 'Glutathione reduced' 'natural abundance' 1 $L_glutathione_reduced Solute 0.5 mM sigma/aldrich 'Glutathione reduced' bmse000185 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000185 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000185 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000185 2 5 DSS ? ? ? Reference 2.5 uM ? ? bmse000185 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000185 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.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 'Glutathione reduced' 'natural abundance' 1 $L_glutathione_reduced Solute 2.0 mM sigma/aldrich 'Glutathione reduced' bmse000185 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000185 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000185 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000185 3 5 DSS ? ? ? Reference 10 uM ? ? bmse000185 3 stop_ save_ ####################### # 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 bmse000185 _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 bmse000185 1 temperature 298 K bmse000185 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000185 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000185 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000185 1 Processing bmse000185 1 'Data analysis' bmse000185 1 'Peak picking' bmse000185 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000185 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000185 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000185 2 'Peak picking' bmse000185 2 stop_ save_ ######################### # 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 bmse000185 _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 bmse000185 _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 bmse000185 _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 bmse000185 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000185 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000185 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000185 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000185 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000185 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000185 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000185 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000185 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000185 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000185 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' bmse000185 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000185 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000185 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000185 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000185 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000185 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000185 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000185 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000185 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000185 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000185 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000185 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000185 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000185 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000185 1 5 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000185 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000185 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000185 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000185 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000185 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000185 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000185 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000185 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000185 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000185 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000185 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000185 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000185 1 9 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000185 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000185 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000185 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000185 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000185 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 bmse000185 _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 bmse000185 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000185 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # 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 bmse000185 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H, 0.5 mM' 1 $sample_1 bmse000185 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000185 1 3 '1D 1H' 1 $sample_1 bmse000185 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000185 1 5 '1D 13C' 1 $sample_1 bmse000185 1 6 '1D DEPT90' 1 $sample_1 bmse000185 1 7 '1D DEPT135' 1 $sample_1 bmse000185 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000185 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000185 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000185 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000185 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C5 C 13 56.790 1 C2 bmse000185 1 2 1 1 1 C10 C 13 176.831 1 C3 bmse000185 1 3 1 1 1 C1 C 13 28.886 1 C6 bmse000185 1 4 1 1 1 C2 C 13 34.025 1 C7 bmse000185 1 5 1 1 1 C7 C 13 177.716 1 C8 bmse000185 1 6 1 1 1 C6 C 13 58.430 1 C11 bmse000185 1 7 1 1 1 C9 C 13 174.509 1 C12 bmse000185 1 8 1 1 1 C4 C 13 28.269 1 C14 bmse000185 1 9 1 1 1 C3 C 13 46.049 1 C17 bmse000185 1 10 1 1 1 C8 C 13 179.100 1 C18 bmse000185 1 11 1 1 1 H29 H 1 3.766 4 H23 bmse000185 1 12 1 1 1 H21 H 1 2.158 1 H25 bmse000185 1 13 1 1 1 H22 H 1 2.158 1 H26 bmse000185 1 14 1 1 1 H23 H 1 2.548 1 H27 bmse000185 1 15 1 1 1 H24 H 1 2.548 1 H28 bmse000185 1 16 1 1 1 H30 H 1 4.557 1 H30 bmse000185 1 17 1 1 1 H27 H 1 2.943 1 H31 bmse000185 1 18 1 1 1 H28 H 1 2.943 1 H32 bmse000185 1 19 1 1 1 H25 H 1 3.766 4 H34 bmse000185 1 20 1 1 1 H26 H 1 3.766 4 H35 bmse000185 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 11 bmse000185 1 1 19 bmse000185 1 1 20 bmse000185 1 stop_ save_ ######################### # 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 bmse000185 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H, 0.5 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000185 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 bmse000185 1 2 $software_2 bmse000185 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000185 1 2 bmse000185 1 3 bmse000185 1 4 bmse000185 1 5 bmse000185 1 6 bmse000185 1 7 bmse000185 1 8 bmse000185 1 9 bmse000185 1 10 bmse000185 1 11 bmse000185 1 12 bmse000185 1 13 bmse000185 1 14 bmse000185 1 15 bmse000185 1 16 bmse000185 1 17 bmse000185 1 18 bmse000185 1 19 bmse000185 1 20 bmse000185 1 21 bmse000185 1 22 bmse000185 1 23 bmse000185 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.80 Height bmse000185 1 2 0.98 Height bmse000185 1 3 1.07 Height bmse000185 1 4 0.83 Height bmse000185 1 5 11.05 Height bmse000185 1 6 0.70 Height bmse000185 1 7 0.75 Height bmse000185 1 8 2.70 Height bmse000185 1 9 2.57 Height bmse000185 1 10 2.72 Height bmse000185 1 11 2.50 Height bmse000185 1 12 0.64 Height bmse000185 1 13 0.68 Height bmse000185 1 14 1.28 Height bmse000185 1 15 1.25 Height bmse000185 1 16 2.65 Height bmse000185 1 17 2.47 Height bmse000185 1 18 1.53 Height bmse000185 1 19 1.46 Height bmse000185 1 20 1.45 Height bmse000185 1 21 3.32 Height bmse000185 1 22 3.17 Height bmse000185 1 23 1.18 Height bmse000185 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.5708 bmse000185 1 2 1 4.5605 bmse000185 1 3 1 4.5569 bmse000185 1 4 1 4.5464 bmse000185 1 5 1 3.7683 bmse000185 1 6 1 2.9816 bmse000185 1 7 1 2.9713 bmse000185 1 8 1 2.9533 bmse000185 1 9 1 2.9430 bmse000185 1 10 1 2.9385 bmse000185 1 11 1 2.9242 bmse000185 1 12 1 2.9101 bmse000185 1 13 1 2.8959 bmse000185 1 14 1 2.5674 bmse000185 1 15 1 2.5594 bmse000185 1 16 1 2.5522 bmse000185 1 17 1 2.5439 bmse000185 1 18 1 2.5365 bmse000185 1 19 1 2.5291 bmse000185 1 20 1 2.1774 bmse000185 1 21 1 2.1623 bmse000185 1 22 1 2.1493 bmse000185 1 23 1 2.1340 bmse000185 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000185 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000185 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 bmse000185 2 2 $software_2 bmse000185 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000185 2 2 bmse000185 2 3 bmse000185 2 4 bmse000185 2 5 bmse000185 2 6 bmse000185 2 7 bmse000185 2 8 bmse000185 2 9 bmse000185 2 10 bmse000185 2 11 bmse000185 2 12 bmse000185 2 13 bmse000185 2 14 bmse000185 2 15 bmse000185 2 16 bmse000185 2 17 bmse000185 2 18 bmse000185 2 19 bmse000185 2 20 bmse000185 2 21 bmse000185 2 22 bmse000185 2 23 bmse000185 2 24 bmse000185 2 25 bmse000185 2 26 bmse000185 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.07 Height bmse000185 2 2 1.28 Height bmse000185 2 3 1.41 Height bmse000185 2 4 1.11 Height bmse000185 2 5 1.79 Height bmse000185 2 6 15.00 Height bmse000185 2 7 1.09 Height bmse000185 2 8 1.84 Height bmse000185 2 9 0.84 Height bmse000185 2 10 0.93 Height bmse000185 2 11 3.42 Height bmse000185 2 12 3.35 Height bmse000185 2 13 3.46 Height bmse000185 2 14 3.13 Height bmse000185 2 15 0.80 Height bmse000185 2 16 0.86 Height bmse000185 2 17 1.58 Height bmse000185 2 18 1.56 Height bmse000185 2 19 3.26 Height bmse000185 2 20 3.04 Height bmse000185 2 21 1.85 Height bmse000185 2 22 1.79 Height bmse000185 2 23 1.79 Height bmse000185 2 24 4.04 Height bmse000185 2 25 3.89 Height bmse000185 2 26 1.44 Height bmse000185 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.5727 bmse000185 2 2 1 4.5623 bmse000185 2 3 1 4.5587 bmse000185 2 4 1 4.5483 bmse000185 2 5 1 3.7814 bmse000185 2 6 1 3.7689 bmse000185 2 7 1 3.7613 bmse000185 2 8 1 3.7562 bmse000185 2 9 1 2.9822 bmse000185 2 10 1 2.9719 bmse000185 2 11 1 2.9539 bmse000185 2 12 1 2.9435 bmse000185 2 13 1 2.9396 bmse000185 2 14 1 2.9253 bmse000185 2 15 1 2.9112 bmse000185 2 16 1 2.8970 bmse000185 2 17 1 2.5678 bmse000185 2 18 1 2.5592 bmse000185 2 19 1 2.5526 bmse000185 2 20 1 2.5436 bmse000185 2 21 1 2.5369 bmse000185 2 22 1 2.5288 bmse000185 2 23 1 2.1781 bmse000185 2 24 1 2.1630 bmse000185 2 25 1 2.1500 bmse000185 2 26 1 2.1347 bmse000185 2 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000185 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000185 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 bmse000185 3 2 $software_2 bmse000185 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000185 3 2 bmse000185 3 3 bmse000185 3 4 bmse000185 3 5 bmse000185 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000185 3 2 3 0.5 integration bmse000185 3 3 2 0.5 integration bmse000185 3 4 2 0.5 integration bmse000185 3 5 2 0.5 integration bmse000185 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.557 t bmse000185 3 2 1 3.766 m bmse000185 3 3 1 2.943 m bmse000185 3 4 1 2.548 sxt bmse000185 3 5 1 2.158 q bmse000185 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.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 4.557 1 1 1 1 H30 bmse000185 3 2 1 3.766 1 1 1 1 H29 bmse000185 3 2 1 3.766 1 1 1 1 H25 bmse000185 3 2 1 3.766 1 1 1 1 H26 bmse000185 3 3 1 2.943 1 1 1 1 H27 bmse000185 3 3 1 2.943 1 1 1 1 H28 bmse000185 3 4 1 2.548 1 1 1 1 H23 bmse000185 3 4 1 2.548 1 1 1 1 H24 bmse000185 3 5 1 2.158 1 1 1 1 H21 bmse000185 3 5 1 2.158 1 1 1 1 H22 bmse000185 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000185 3 2 bmse000185 3 3 bmse000185 3 4 bmse000185 3 5 bmse000185 3 6 bmse000185 3 7 bmse000185 3 8 bmse000185 3 9 bmse000185 3 10 bmse000185 3 11 bmse000185 3 12 bmse000185 3 13 bmse000185 3 14 bmse000185 3 15 bmse000185 3 16 bmse000185 3 17 bmse000185 3 18 bmse000185 3 19 bmse000185 3 20 bmse000185 3 21 bmse000185 3 22 bmse000185 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 19599374 Height bmse000185 3 2 29076698 Height bmse000185 3 3 19782216 Height bmse000185 3 4 198992752 Height bmse000185 3 5 10732809 Height bmse000185 3 6 12284254 Height bmse000185 3 7 45481704 Height bmse000185 3 8 54342848 Height bmse000185 3 9 52821168 Height bmse000185 3 10 41978464 Height bmse000185 3 11 11465134 Height bmse000185 3 12 10958531 Height bmse000185 3 13 8156285 Height bmse000185 3 14 23795388 Height bmse000185 3 15 54291740 Height bmse000185 3 16 60560372 Height bmse000185 3 17 28422154 Height bmse000185 3 18 8739812 Height bmse000185 3 19 27209254 Height bmse000185 3 20 64132904 Height bmse000185 3 21 60891208 Height bmse000185 3 22 22079082 Height bmse000185 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.569 bmse000185 3 2 1 4.557 bmse000185 3 3 1 4.544 bmse000185 3 4 1 3.766 bmse000185 3 5 1 2.983 bmse000185 3 6 1 2.972 bmse000185 3 7 1 2.954 bmse000185 3 8 1 2.943 bmse000185 3 9 1 2.940 bmse000185 3 10 1 2.925 bmse000185 3 11 1 2.911 bmse000185 3 12 1 2.897 bmse000185 3 13 1 2.583 bmse000185 3 14 1 2.568 bmse000185 3 15 1 2.553 bmse000185 3 16 1 2.539 bmse000185 3 17 1 2.525 bmse000185 3 18 1 2.509 bmse000185 3 19 1 2.178 bmse000185 3 20 1 2.163 bmse000185 3 21 1 2.150 bmse000185 3 22 1 2.135 bmse000185 3 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000185 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000185 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 bmse000185 4 2 $software_2 bmse000185 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000185 4 2 bmse000185 4 3 bmse000185 4 4 bmse000185 4 5 bmse000185 4 6 bmse000185 4 7 bmse000185 4 8 bmse000185 4 9 bmse000185 4 10 bmse000185 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 179.100 bmse000185 4 2 1 177.716 bmse000185 4 3 1 176.831 bmse000185 4 4 1 174.509 bmse000185 4 5 1 58.430 bmse000185 4 6 1 56.790 bmse000185 4 7 1 46.049 bmse000185 4 8 1 34.025 bmse000185 4 9 1 28.886 bmse000185 4 10 1 28.269 bmse000185 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.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 1 179.100 1 1 1 1 C8 bmse000185 4 2 1 177.716 1 1 1 1 C7 bmse000185 4 3 1 176.831 1 1 1 1 C10 bmse000185 4 4 1 174.509 1 1 1 1 C9 bmse000185 4 5 1 58.430 1 1 1 1 C6 bmse000185 4 6 1 56.790 1 1 1 1 C5 bmse000185 4 7 1 46.049 1 1 1 1 C3 bmse000185 4 8 1 34.025 1 1 1 1 C2 bmse000185 4 9 1 28.886 1 1 1 1 C1 bmse000185 4 10 1 28.269 1 1 1 1 C4 bmse000185 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000185 4 2 bmse000185 4 3 bmse000185 4 4 bmse000185 4 5 bmse000185 4 6 bmse000185 4 7 bmse000185 4 8 bmse000185 4 9 bmse000185 4 10 bmse000185 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 99876080 Height bmse000185 4 2 113669440 Height bmse000185 4 3 97979048 Height bmse000185 4 4 87371600 Height bmse000185 4 5 148780704 Height bmse000185 4 6 190317600 Height bmse000185 4 7 153422352 Height bmse000185 4 8 178912736 Height bmse000185 4 9 173260192 Height bmse000185 4 10 121749448 Height bmse000185 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 179.120 bmse000185 4 2 1 177.739 bmse000185 4 3 1 176.850 bmse000185 4 4 1 174.533 bmse000185 4 5 1 58.451 bmse000185 4 6 1 56.810 bmse000185 4 7 1 46.067 bmse000185 4 8 1 34.044 bmse000185 4 9 1 28.903 bmse000185 4 10 1 28.282 bmse000185 4 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000185 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000185 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 bmse000185 5 2 $software_2 bmse000185 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000185 5 2 bmse000185 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 58.432 bmse000185 5 2 1 56.790 bmse000185 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.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 58.432 1 1 1 1 C6 bmse000185 5 2 1 56.790 1 1 1 1 C5 bmse000185 5 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000185 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000185 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 bmse000185 6 2 $software_2 bmse000185 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000185 6 2 bmse000185 6 3 bmse000185 6 4 bmse000185 6 5 bmse000185 6 6 bmse000185 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 58.429 positive bmse000185 6 2 1 56.788 positive bmse000185 6 3 1 46.049 negative bmse000185 6 4 1 34.022 negative bmse000185 6 5 1 28.886 negative bmse000185 6 6 1 28.268 negative bmse000185 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.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 58.429 1 1 1 1 C6 bmse000185 6 2 1 56.788 1 1 1 1 C5 bmse000185 6 3 1 46.049 1 1 1 1 C3 bmse000185 6 4 1 34.022 1 1 1 1 C2 bmse000185 6 5 1 28.886 1 1 1 1 C1 bmse000185 6 6 1 28.268 1 1 1 1 C4 bmse000185 6 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000185 _Spectral_peak_list.ID 7 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 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 bmse000185 7 2 C 13 'Full C' 18854.049891114 bmse000185 7 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000185 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000185 7 2 bmse000185 7 3 bmse000185 7 4 bmse000185 7 5 bmse000185 7 6 bmse000185 7 7 bmse000185 7 8 bmse000185 7 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.562 1JCH bmse000185 7 1 2 58.468 1JCH bmse000185 7 2 1 3.778 1JCH bmse000185 7 2 2 56.801 1JCH bmse000185 7 3 1 3.768 1JCH bmse000185 7 3 2 46.049 1JCH bmse000185 7 4 1 2.553 1JCH bmse000185 7 4 2 34.040 1JCH bmse000185 7 5 1 2.163 1JCH bmse000185 7 5 2 28.858 1JCH bmse000185 7 6 1 2.944 1JCH bmse000185 7 6 2 28.268 1JCH bmse000185 7 7 1 2.150 LR bmse000185 7 7 2 34.040 LR bmse000185 7 8 1 2.553 LR bmse000185 7 8 2 28.851 LR bmse000185 7 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.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 4.562 1 1 1 1 H30 bmse000185 7 1 2 58.468 1 1 1 1 C6 bmse000185 7 2 1 3.778 1 1 1 1 H29 bmse000185 7 2 2 56.801 1 1 1 1 C5 bmse000185 7 3 1 3.768 1 1 1 1 H25 bmse000185 7 3 1 3.768 1 1 1 1 H26 bmse000185 7 3 2 46.049 1 1 1 1 C3 bmse000185 7 4 1 2.553 1 1 1 1 H23 bmse000185 7 4 1 2.553 1 1 1 1 H24 bmse000185 7 4 2 34.040 1 1 1 1 C2 bmse000185 7 5 1 2.163 1 1 1 1 H21 bmse000185 7 5 1 2.163 1 1 1 1 H22 bmse000185 7 5 2 28.858 1 1 1 1 C1 bmse000185 7 6 1 2.944 1 1 1 1 H27 bmse000185 7 6 1 2.944 1 1 1 1 H28 bmse000185 7 6 2 28.268 1 1 1 1 C4 bmse000185 7 7 1 2.150 1 1 1 1 H21 bmse000185 7 7 1 2.150 1 1 1 1 H22 bmse000185 7 7 2 34.040 1 1 1 1 C2 bmse000185 7 8 1 2.553 1 1 1 1 H23 bmse000185 7 8 1 2.553 1 1 1 1 H24 bmse000185 7 8 2 28.851 1 1 1 1 C1 bmse000185 7 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000185 _Spectral_peak_list.ID 8 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 9 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 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 bmse000185 8 2 C 13 'Full C' 29664.5950108848 bmse000185 8 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000185 8 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000185 8 2 bmse000185 8 3 bmse000185 8 4 bmse000185 8 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.760 LR bmse000185 8 1 2 178.958 LR bmse000185 8 2 1 3.761 LR bmse000185 8 2 2 174.573 LR bmse000185 8 3 1 2.944 LR bmse000185 8 3 2 174.558 LR bmse000185 8 4 1 2.942 LR bmse000185 8 4 2 58.241 LR bmse000185 8 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.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 3.760 1 1 1 1 H25 bmse000185 8 1 1 3.760 1 1 1 1 H26 bmse000185 8 1 2 178.958 1 1 1 1 C8 bmse000185 8 2 1 3.761 1 1 1 1 H25 bmse000185 8 2 1 3.761 1 1 1 1 H26 bmse000185 8 2 2 174.573 1 1 1 1 C9 bmse000185 8 3 1 2.944 1 1 1 1 H27 bmse000185 8 3 1 2.944 1 1 1 1 H28 bmse000185 8 3 2 174.558 1 1 1 1 C9 bmse000185 8 4 1 2.942 1 1 1 1 H27 bmse000185 8 4 1 2.942 1 1 1 1 H28 bmse000185 8 4 2 58.241 1 1 1 1 C6 bmse000185 8 stop_ save_