data_bmse000956 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000956 _Entry.Title L_glutathione_reduced _Entry.Version_type update _Entry.Submission_date 2012-04-30 _Entry.Accession_date 2012-04-30 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-04-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000956 _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.Entry_ID 1 Dan Bearden D. bmse000956 stop_ loop_ _Entry_src.ID _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 'National Institute of Standards and Technology, Hollings Marine Laboratory' NIST bmse000956 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 . . 2012-04-30 2012-04-30 original BMRB 'Original spectra from Birmingham' bmse000956 2 . . 2012-09-13 2012-04-30 update BMRB 'Added PubChem SID 144080957 to database loop' bmse000956 3 . . 2012-09-18 2012-04-30 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000956 4 . . 2012-10-17 2012-04-30 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000956 5 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000956 6 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000956 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000956 _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. bmse000956 1 2 T. Barrett T. ? bmse000956 1 3 D. Benson D. A. bmse000956 1 4 S. Bryant S. H. bmse000956 1 5 K. Canese K. ? bmse000956 1 6 V. Chetvenin V. ? bmse000956 1 7 D. Church D. M. bmse000956 1 8 M. DiCuccio M. ? bmse000956 1 9 R. Edgar R. ? bmse000956 1 10 S. Federhen S. ? bmse000956 1 11 L. Geer L. Y. bmse000956 1 12 W. Helmberg W. ? bmse000956 1 13 Y. Kapustin Y. ? bmse000956 1 14 D. Kenton D. L. bmse000956 1 15 O. Khovayko O. ? bmse000956 1 16 D. Lipman D. J. bmse000956 1 17 T. Madden T. L. bmse000956 1 18 D. Maglott D. R. bmse000956 1 19 J. Ostell J. ? bmse000956 1 20 K. Pruitt K. D. bmse000956 1 21 G. Schuler G. D. bmse000956 1 22 L. Schriml L. M. bmse000956 1 23 E. Sequeira E. ? bmse000956 1 24 S. Sherry S. T. bmse000956 1 25 K. Sirotkin K. ? bmse000956 1 26 A. Souvorov A. ? bmse000956 1 27 G. Starchenko G. ? bmse000956 1 28 T. Suzek T. O. bmse000956 1 29 R. Tatusov R. ? bmse000956 1 30 T. Tatusova T. A. bmse000956 1 31 L. Bagner L. ? bmse000956 1 32 E. Yaschenko E. ? bmse000956 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000956 _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 bmse000956 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L_glutathione_reduced _Entity.Sf_category entity _Entity.Sf_framecode L_glutathione_reduced _Entity.Entry_ID bmse000956 _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 bmse000956 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 bmse000956 _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 bmse000956 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 bmse000956 _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' bmse000956 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 bmse000956 _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 bmse000956.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000956.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 bmse000956 1 Glutathione-SH synonym bmse000956 1 Glutide synonym bmse000956 1 Glutathione synonym bmse000956 1 GLUTATHIONE synonym bmse000956 1 Neuthion synonym bmse000956 1 'Reduced glutathione' synonym bmse000956 1 Isethion synonym bmse000956 1 L-Glutathione synonym bmse000956 1 gamma-L-Glutamyl-L-cysteinyl-glycine synonym bmse000956 1 'Glutathione (reduced)' synonym bmse000956 1 5-L-Glutamyl-L-cysteinylglycine synonym bmse000956 1 L-Glutatione synonym bmse000956 1 Tathione synonym bmse000956 1 Panaron synonym bmse000956 1 Glutatione synonym bmse000956 1 Tathion synonym bmse000956 1 Triptide synonym bmse000956 1 Glutathion synonym bmse000956 1 gamma-L-Glutamyl-L-cysteinylglycine synonym bmse000956 1 'Glycine, L-gamma-glutamyl-L-cysteinyl-' synonym bmse000956 1 Glutatiol synonym bmse000956 1 'Glycine, N-(N-L-gamma-glutamyl-L-cysteinyl)-' synonym bmse000956 1 GSH synonym bmse000956 1 Ledac synonym bmse000956 1 N-(N-L-gamma-Glutamyl-L-cysteinyl)glycine synonym bmse000956 1 Copren synonym bmse000956 1 gamma-L-Glutamylcysteinylglycine synonym bmse000956 1 Glutinal synonym bmse000956 1 Deltathione synonym bmse000956 1 'Glutathione SH' synonym bmse000956 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 bmse000956 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 bmse000956 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 bmse000956 1 '2-amino-4-[[1-(carboxymethylcarbamoyl)-2-mercapto-ethyl]carbamoyl]butanoic acid' IUPAC_TRADITIONAL bmse000956 1 '2-amino-4-[[[1-[(carboxymethylamino)-oxo-methyl]-2-mercapto-ethyl]amino]-oxo-methyl]butanoic acid' IUPAC_CAS bmse000956 1 '2-amino-4-[[1-(carboxymethylcarbamoyl)-2-sulfanyl-ethyl]carbamoyl]butanoic acid' IUPAC_OPENEYE bmse000956 1 '2-amino-4-[[1-(carboxymethylcarbamoyl)-2-sulfanyl-ethyl]carbamoyl]butanoic acid' IUPAC_SYSTEMATIC bmse000956 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 bmse000956 1 canonical C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N bmse000956 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 bmse000956 1 C5 C 4.2690 0.6550 2 bmse000956 1 C10 C 3.4030 0.1550 3 bmse000956 1 O18 O 3.4030 -0.8450 4 bmse000956 1 O19 O 2.5369 0.6550 5 bmse000956 1 C1 C 5.1350 0.1550 6 bmse000956 1 C2 C 6.0010 0.6550 7 bmse000956 1 C7 C 6.8671 0.1550 8 bmse000956 1 O14 O 6.8671 -0.8450 9 bmse000956 1 N13 N 7.7331 0.6550 10 bmse000956 1 C6 C 8.5991 0.1550 11 bmse000956 1 C9 C 9.4651 0.6550 12 bmse000956 1 O17 O 9.4651 1.6550 13 bmse000956 1 C4 C 8.5991 -0.8450 14 bmse000956 1 S20 S 7.7331 -1.3450 15 bmse000956 1 N12 N 10.3312 0.1550 16 bmse000956 1 C3 C 11.1972 0.6550 17 bmse000956 1 C8 C 12.0632 0.1550 18 bmse000956 1 O15 O 12.0632 -0.8450 19 bmse000956 1 O16 O 12.9292 0.6550 20 bmse000956 1 H31 H 3.7321 1.9650 21 bmse000956 1 H32 H 4.8059 1.9650 22 bmse000956 1 H29 H 4.8059 0.9650 23 bmse000956 1 H36 H 2.0000 0.3450 24 bmse000956 1 H21 H 4.7365 -0.3199 25 bmse000956 1 H22 H 5.5335 -0.3199 26 bmse000956 1 H23 H 6.3996 1.1299 27 bmse000956 1 H24 H 5.6025 1.1299 28 bmse000956 1 H34 H 7.7331 1.2750 29 bmse000956 1 H30 H 8.5991 0.7750 30 bmse000956 1 H27 H 8.8112 -1.4276 31 bmse000956 1 H28 H 9.2097 -0.7373 32 bmse000956 1 H33 H 10.3312 -0.4650 33 bmse000956 1 H25 H 11.5957 1.1299 34 bmse000956 1 H26 H 10.7987 1.1299 35 bmse000956 1 H35 H 13.4662 0.3450 36 bmse000956 1 H37 H 7.7331 -1.9650 37 bmse000956 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 bmse000956 1 C5 C2 BMRB bmse000956 1 C10 C3 BMRB bmse000956 1 O18 O4 BMRB bmse000956 1 O19 O5 BMRB bmse000956 1 C1 C6 BMRB bmse000956 1 C2 C7 BMRB bmse000956 1 C7 C8 BMRB bmse000956 1 O14 O9 BMRB bmse000956 1 N13 N10 BMRB bmse000956 1 C6 C11 BMRB bmse000956 1 C9 C12 BMRB bmse000956 1 O17 O13 BMRB bmse000956 1 C4 C14 BMRB bmse000956 1 S20 S15 BMRB bmse000956 1 N12 N16 BMRB bmse000956 1 C3 C17 BMRB bmse000956 1 C8 C18 BMRB bmse000956 1 O15 O19 BMRB bmse000956 1 O16 O20 BMRB bmse000956 1 H31 H21 BMRB bmse000956 1 H32 H22 BMRB bmse000956 1 H29 H23 BMRB bmse000956 1 H36 H24 BMRB bmse000956 1 H21 H25 BMRB bmse000956 1 H22 H26 BMRB bmse000956 1 H23 H27 BMRB bmse000956 1 H24 H28 BMRB bmse000956 1 H34 H29 BMRB bmse000956 1 H30 H30 BMRB bmse000956 1 H27 H31 BMRB bmse000956 1 H28 H32 BMRB bmse000956 1 H33 H33 BMRB bmse000956 1 H25 H34 BMRB bmse000956 1 H26 H35 BMRB bmse000956 1 H35 H36 BMRB bmse000956 1 H37 H37 BMRB bmse000956 1 N11 N11 ALATIS bmse000956 1 C5 C5 ALATIS bmse000956 1 C10 C10 ALATIS bmse000956 1 O18 O18 ALATIS bmse000956 1 O19 O19 ALATIS bmse000956 1 C1 C1 ALATIS bmse000956 1 C2 C2 ALATIS bmse000956 1 C7 C7 ALATIS bmse000956 1 O14 O14 ALATIS bmse000956 1 N13 N13 ALATIS bmse000956 1 C6 C6 ALATIS bmse000956 1 C9 C9 ALATIS bmse000956 1 O17 O17 ALATIS bmse000956 1 C4 C4 ALATIS bmse000956 1 S20 S20 ALATIS bmse000956 1 N12 N12 ALATIS bmse000956 1 C3 C3 ALATIS bmse000956 1 C8 C8 ALATIS bmse000956 1 O15 O15 ALATIS bmse000956 1 O16 O16 ALATIS bmse000956 1 H31 H31 ALATIS bmse000956 1 H32 H32 ALATIS bmse000956 1 H29 H29 ALATIS bmse000956 1 H36 H36 ALATIS bmse000956 1 H21 H21 ALATIS bmse000956 1 H22 H22 ALATIS bmse000956 1 H23 H23 ALATIS bmse000956 1 H24 H24 ALATIS bmse000956 1 H34 H34 ALATIS bmse000956 1 H30 H30 ALATIS bmse000956 1 H27 H27 ALATIS bmse000956 1 H28 H28 ALATIS bmse000956 1 H33 H33 ALATIS bmse000956 1 H25 H25 ALATIS bmse000956 1 H26 H26 ALATIS bmse000956 1 H35 H35 ALATIS bmse000956 1 H37 H37 ALATIS bmse000956 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 bmse000956 1 2 covalent SING N11 H31 bmse000956 1 3 covalent SING N11 H32 bmse000956 1 4 covalent SING C5 C10 bmse000956 1 5 covalent SING C5 C1 bmse000956 1 6 covalent SING C5 H29 bmse000956 1 7 covalent DOUB C10 O18 bmse000956 1 8 covalent SING C10 O19 bmse000956 1 9 covalent SING O19 H36 bmse000956 1 10 covalent SING C1 C2 bmse000956 1 11 covalent SING C1 H21 bmse000956 1 12 covalent SING C1 H22 bmse000956 1 13 covalent SING C2 C7 bmse000956 1 14 covalent SING C2 H23 bmse000956 1 15 covalent SING C2 H24 bmse000956 1 16 covalent DOUB C7 O14 bmse000956 1 17 covalent SING C7 N13 bmse000956 1 18 covalent SING C6 N13 bmse000956 1 19 covalent SING N13 H34 bmse000956 1 20 covalent SING C6 C9 bmse000956 1 21 covalent SING C6 C4 bmse000956 1 22 covalent SING C6 H30 bmse000956 1 23 covalent DOUB C9 O17 bmse000956 1 24 covalent SING C9 N12 bmse000956 1 25 covalent SING C4 S20 bmse000956 1 26 covalent SING C4 H27 bmse000956 1 27 covalent SING C4 H28 bmse000956 1 28 covalent SING S20 H37 bmse000956 1 29 covalent SING N12 C3 bmse000956 1 30 covalent SING N12 H33 bmse000956 1 31 covalent SING C3 C8 bmse000956 1 32 covalent SING C3 H25 bmse000956 1 33 covalent SING C3 H26 bmse000956 1 34 covalent DOUB C8 O15 bmse000956 1 35 covalent SING C8 O16 bmse000956 1 36 covalent SING O16 H35 bmse000956 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 144080957 sid 'L-Glutathione reduced' 'matching entry' bmse000956 1 no PubChem 149185 sid 'L-Glutathione reduced' 'matching entry' bmse000956 1 no PubChem 745 cid 'L-Glutathione reduced' 'matching entry' bmse000956 1 no PubChem 3353 sid 'L-Glutathione reduced' 'matching entry' bmse000956 1 no PubChem 124886 cid 'L-Glutathione reduced' 'matching entry' bmse000956 1 no KEGG C00051 'compound ID' 'L-Glutathione reduced' 'matching entry' bmse000956 1 no 'CAS Registry' 70-18-8 'registry number' 'L-Glutathione reduced' 'matching entry' bmse000956 1 no CHEBI 16856 ? 'L-Glutathione reduced' 'matching entry' bmse000956 1 no NSC 400639 ? 'L-Glutathione reduced' 'matching entry' bmse000956 1 no CCRIS 2094 ? 'L-Glutathione reduced' 'matching entry' bmse000956 1 no EINECS 200-725-4 ? 'L-Glutathione reduced' 'matching entry' bmse000956 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 bmse000956 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000956 _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 20 mM sigma/aldrich 'Glutathione reduced' bmse000956 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000956 1 3 'sodium phosphate' ? ? ? Buffer 200 mM ? ? bmse000956 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000956 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000956 1 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 bmse000956 _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 bmse000956 1 temperature 298 K bmse000956 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000956 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000956 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000956 1 Processing bmse000956 1 'Data analysis' bmse000956 1 'Peak picking' bmse000956 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_700 _NMR_spectrometer.Entry_ID bmse000956 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Field_strength 700 save_ save_TCI_cryoprobe _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI_cryoprobe _NMR_spectrometer_probe.Entry_ID bmse000956 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details 'single z-axis gradient' _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model 'TCI CryoProbe' _NMR_spectrometer_probe.Diameter 5 loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID Cryoprobe bmse000956 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000956 _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 '2D J-resolved 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000956 1 2 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000956 1 3 '1D 1H, NOESY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000956 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 1H_1H_JRES text/directory nmr/set01/ 'NMR experiment directory' bmse000956 1 1 00.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000956 1 1 01.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000956 1 2 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000956 1 2 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000956 1 2 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000956 1 3 1H_NOESY text/directory nmr/set01/ 'NMR experiment directory' bmse000956 1 3 00.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000956 1 3 01.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000956 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 bmse000956 _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 bmse000956 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000956 1 stop_ save_