data_bmse001011 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001011 _Entry.Title EGTA _Entry.Version_type update _Entry.Submission_date 2012-10-01 _Entry.Accession_date 2012-10-01 _Entry.Last_release_date 2013-03-06 _Entry.Original_release_date 2012-10-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001011 _Entry.BMRB_internal_directory_name EGTA loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Entry_ID 1 James Ellinger bmse001011 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse001011 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 . . 2012-10-01 2012-10-01 original BMRB 'Original spectra from NMRFAM' bmse001011 2 . . 2012-10-17 2012-10-01 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse001011 3 . . 2013-03-06 2012-10-01 update BMRB 'Added PubChem SID 160963330 to database loop' bmse001011 4 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001011 5 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001011 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse001011 _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. bmse001011 1 2 T. Barrett T. ? bmse001011 1 3 D. Benson D. A. bmse001011 1 4 S. Bryant S. H. bmse001011 1 5 K. Canese K. ? bmse001011 1 6 V. Chetvenin V. ? bmse001011 1 7 D. Church D. M. bmse001011 1 8 M. DiCuccio M. ? bmse001011 1 9 R. Edgar R. ? bmse001011 1 10 S. Federhen S. ? bmse001011 1 11 L. Geer L. Y. bmse001011 1 12 W. Helmberg W. ? bmse001011 1 13 Y. Kapustin Y. ? bmse001011 1 14 D. Kenton D. L. bmse001011 1 15 O. Khovayko O. ? bmse001011 1 16 D. Lipman D. J. bmse001011 1 17 T. Madden T. L. bmse001011 1 18 D. Maglott D. R. bmse001011 1 19 J. Ostell J. ? bmse001011 1 20 K. Pruitt K. D. bmse001011 1 21 G. Schuler G. D. bmse001011 1 22 L. Schriml L. M. bmse001011 1 23 E. Sequeira E. ? bmse001011 1 24 S. Sherry S. T. bmse001011 1 25 K. Sirotkin K. ? bmse001011 1 26 A. Souvorov A. ? bmse001011 1 27 G. Starchenko G. ? bmse001011 1 28 T. Suzek T. O. bmse001011 1 29 R. Tatusov R. ? bmse001011 1 30 T. Tatusova T. A. bmse001011 1 31 L. Bagner L. ? bmse001011 1 32 E. Yaschenko E. ? bmse001011 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse001011 _Assembly.ID 1 _Assembly.Name EGTA _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 EGTA 1 $EGTA yes native no no bmse001011 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EGTA _Entity.Sf_category entity _Entity.Sf_framecode EGTA _Entity.Entry_ID bmse001011 _Entity.ID 1 _Entity.Name 'Boric acid' _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 bmse001011 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 bmse001011 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $EGTA 'not applicable' bmse001011 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 bmse001011 _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 $EGTA 'chemical synthesis' bmse001011 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 bmse001011 _Chem_comp.ID 1 _Chem_comp.Name EGTA _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse001011 _Chem_comp.InChI_code InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C14 H24 N2 O10' _Chem_comp.Formula_weight 380.34776 _Chem_comp.Formula_mono_iso_wt_nat 380.1430950018 _Chem_comp.Formula_mono_iso_wt_13C 394.190062731 _Chem_comp.Formula_mono_iso_wt_15N 382.1371647882 _Chem_comp.Formula_mono_iso_wt_13C_15N 396.1841325174 _Chem_comp.Image_file_name bmse001011.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001011.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 EGTA synonym bmse001011 1 'Egtazic acid' synonym bmse001011 1 'Ethylene Glycol Tetraacetic Acid' synonym bmse001011 1 'Ethylenebis(oxyethylenenitrilo)tetraacetic acid' synonym bmse001011 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/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24) ; INCHI na na bmse001011 1 InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24) INCHI ALATIS 3.003 bmse001011 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-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid' PUBCHEM_IUPAC_NAME bmse001011 1 '2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse001011 1 '2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse001011 1 '2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid' PUBCHEM_IUPAC_CAS_NAME bmse001011 1 ; 2-[2-[2-[2-[bis(2-hydroxy-2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-2-oxoethyl)amino]ethanoic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse001011 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O bmse001011 1 isomeric C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O bmse001011 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 O26 O 7.1962 2.0600 1 bmse001011 1 O25 O 5.4641 0.0600 2 bmse001011 1 O21 O 10.6603 5.0600 3 bmse001011 1 O17 O 2.0000 -2.9400 4 bmse001011 1 O23 O 5.4641 5.0600 5 bmse001011 1 O19 O 6.3301 -4.4400 6 bmse001011 1 O22 O 9.7942 3.5600 7 bmse001011 1 O18 O 2.8660 -1.4400 8 bmse001011 1 O24 O 6.3301 3.5600 9 bmse001011 1 O20 O 4.5981 -4.4400 10 bmse001011 1 N16 N 8.0622 4.5600 11 bmse001011 1 N15 N 4.5981 -2.4400 12 bmse001011 1 C1 C 4.5981 -1.4400 13 bmse001011 1 C2 C 8.0622 3.5600 14 bmse001011 1 C4 C 7.1962 3.0600 15 bmse001011 1 C3 C 5.4641 -0.9400 16 bmse001011 1 C9 C 8.9282 5.0600 17 bmse001011 1 C7 C 3.7320 -2.9400 18 bmse001011 1 C10 C 7.1962 5.0600 19 bmse001011 1 C8 C 5.4641 -2.9400 20 bmse001011 1 C5 C 6.3301 0.5600 21 bmse001011 1 C6 C 6.3301 1.5600 22 bmse001011 1 C12 C 5.4641 -3.9400 23 bmse001011 1 C14 C 6.3301 4.5600 24 bmse001011 1 C11 C 2.8660 -2.4400 25 bmse001011 1 C13 C 9.7942 4.5600 26 bmse001011 1 H27 H 4.3860 -0.8574 27 bmse001011 1 H28 H 3.9875 -1.5477 28 bmse001011 1 H29 H 8.2742 2.9774 29 bmse001011 1 H30 H 8.6728 3.6677 30 bmse001011 1 H31 H 5.6762 -1.5226 31 bmse001011 1 H32 H 6.0747 -0.8323 32 bmse001011 1 H33 H 6.9841 3.6426 33 bmse001011 1 H34 H 6.5856 2.9523 34 bmse001011 1 H43 H 9.3267 5.5350 35 bmse001011 1 H44 H 8.5297 5.5350 36 bmse001011 1 H39 H 3.3335 -3.4150 37 bmse001011 1 H40 H 4.1306 -3.4150 38 bmse001011 1 H45 H 7.5947 5.5350 39 bmse001011 1 H46 H 6.7976 5.5350 40 bmse001011 1 H41 H 6.0747 -3.0477 41 bmse001011 1 H42 H 5.6762 -2.3574 42 bmse001011 1 H35 H 6.5422 -0.0226 43 bmse001011 1 H36 H 6.9407 0.6677 44 bmse001011 1 H37 H 6.1181 2.1426 45 bmse001011 1 H38 H 5.7196 1.4523 46 bmse001011 1 H49 H 11.1972 4.7500 47 bmse001011 1 H47 H 2.0000 -3.5600 48 bmse001011 1 H50 H 4.9272 4.7500 49 bmse001011 1 H48 H 6.3301 -5.0600 50 bmse001011 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O26 O1 BMRB bmse001011 1 O25 O2 BMRB bmse001011 1 O21 O3 BMRB bmse001011 1 O17 O4 BMRB bmse001011 1 O23 O5 BMRB bmse001011 1 O19 O6 BMRB bmse001011 1 O22 O7 BMRB bmse001011 1 O18 O8 BMRB bmse001011 1 O24 O9 BMRB bmse001011 1 O20 O10 BMRB bmse001011 1 N16 N11 BMRB bmse001011 1 N15 N12 BMRB bmse001011 1 C1 C13 BMRB bmse001011 1 C2 C14 BMRB bmse001011 1 C4 C15 BMRB bmse001011 1 C3 C16 BMRB bmse001011 1 C9 C17 BMRB bmse001011 1 C7 C18 BMRB bmse001011 1 C10 C19 BMRB bmse001011 1 C8 C20 BMRB bmse001011 1 C5 C21 BMRB bmse001011 1 C6 C22 BMRB bmse001011 1 C12 C23 BMRB bmse001011 1 C14 C24 BMRB bmse001011 1 C11 C25 BMRB bmse001011 1 C13 C26 BMRB bmse001011 1 H27 H27 BMRB bmse001011 1 H28 H28 BMRB bmse001011 1 H29 H29 BMRB bmse001011 1 H30 H30 BMRB bmse001011 1 H31 H31 BMRB bmse001011 1 H32 H32 BMRB bmse001011 1 H33 H33 BMRB bmse001011 1 H34 H34 BMRB bmse001011 1 H43 H35 BMRB bmse001011 1 H44 H36 BMRB bmse001011 1 H39 H37 BMRB bmse001011 1 H40 H38 BMRB bmse001011 1 H45 H39 BMRB bmse001011 1 H46 H40 BMRB bmse001011 1 H41 H41 BMRB bmse001011 1 H42 H42 BMRB bmse001011 1 H35 H43 BMRB bmse001011 1 H36 H44 BMRB bmse001011 1 H37 H45 BMRB bmse001011 1 H38 H46 BMRB bmse001011 1 H49 H47 BMRB bmse001011 1 H47 H48 BMRB bmse001011 1 H50 H49 BMRB bmse001011 1 H48 H50 BMRB bmse001011 1 O26 O26 ALATIS bmse001011 1 O25 O25 ALATIS bmse001011 1 O21 O21 ALATIS bmse001011 1 O17 O17 ALATIS bmse001011 1 O23 O23 ALATIS bmse001011 1 O19 O19 ALATIS bmse001011 1 O22 O22 ALATIS bmse001011 1 O18 O18 ALATIS bmse001011 1 O24 O24 ALATIS bmse001011 1 O20 O20 ALATIS bmse001011 1 N16 N16 ALATIS bmse001011 1 N15 N15 ALATIS bmse001011 1 C1 C1 ALATIS bmse001011 1 C2 C2 ALATIS bmse001011 1 C4 C4 ALATIS bmse001011 1 C3 C3 ALATIS bmse001011 1 C9 C9 ALATIS bmse001011 1 C7 C7 ALATIS bmse001011 1 C10 C10 ALATIS bmse001011 1 C8 C8 ALATIS bmse001011 1 C5 C5 ALATIS bmse001011 1 C6 C6 ALATIS bmse001011 1 C12 C12 ALATIS bmse001011 1 C14 C14 ALATIS bmse001011 1 C11 C11 ALATIS bmse001011 1 C13 C13 ALATIS bmse001011 1 H27 H27 ALATIS bmse001011 1 H28 H28 ALATIS bmse001011 1 H29 H29 ALATIS bmse001011 1 H30 H30 ALATIS bmse001011 1 H31 H31 ALATIS bmse001011 1 H32 H32 ALATIS bmse001011 1 H33 H33 ALATIS bmse001011 1 H34 H34 ALATIS bmse001011 1 H43 H43 ALATIS bmse001011 1 H44 H44 ALATIS bmse001011 1 H39 H39 ALATIS bmse001011 1 H40 H40 ALATIS bmse001011 1 H45 H45 ALATIS bmse001011 1 H46 H46 ALATIS bmse001011 1 H41 H41 ALATIS bmse001011 1 H42 H42 ALATIS bmse001011 1 H35 H35 ALATIS bmse001011 1 H36 H36 ALATIS bmse001011 1 H37 H37 ALATIS bmse001011 1 H38 H38 ALATIS bmse001011 1 H49 H49 ALATIS bmse001011 1 H47 H47 ALATIS bmse001011 1 H50 H50 ALATIS bmse001011 1 H48 H48 ALATIS bmse001011 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 O26 C4 bmse001011 1 2 covalent SING O26 C6 bmse001011 1 3 covalent SING O25 C3 bmse001011 1 4 covalent SING O25 C5 bmse001011 1 5 covalent SING O21 C13 bmse001011 1 6 covalent SING O21 H49 bmse001011 1 7 covalent SING O17 C11 bmse001011 1 8 covalent SING O17 H47 bmse001011 1 9 covalent SING O23 C14 bmse001011 1 10 covalent SING O23 H50 bmse001011 1 11 covalent SING O19 C12 bmse001011 1 12 covalent SING O19 H48 bmse001011 1 13 covalent DOUB O22 C13 bmse001011 1 14 covalent DOUB O18 C11 bmse001011 1 15 covalent DOUB O24 C14 bmse001011 1 16 covalent DOUB O20 C12 bmse001011 1 17 covalent SING N16 C2 bmse001011 1 18 covalent SING N16 C9 bmse001011 1 19 covalent SING N16 C10 bmse001011 1 20 covalent SING N15 C1 bmse001011 1 21 covalent SING N15 C7 bmse001011 1 22 covalent SING N15 C8 bmse001011 1 23 covalent SING C1 C3 bmse001011 1 24 covalent SING C1 H27 bmse001011 1 25 covalent SING C1 H28 bmse001011 1 26 covalent SING C2 C4 bmse001011 1 27 covalent SING C2 H29 bmse001011 1 28 covalent SING C2 H30 bmse001011 1 29 covalent SING C4 H33 bmse001011 1 30 covalent SING C4 H34 bmse001011 1 31 covalent SING C3 H31 bmse001011 1 32 covalent SING C3 H32 bmse001011 1 33 covalent SING C9 C13 bmse001011 1 34 covalent SING C9 H43 bmse001011 1 35 covalent SING C9 H44 bmse001011 1 36 covalent SING C7 C11 bmse001011 1 37 covalent SING C7 H39 bmse001011 1 38 covalent SING C7 H40 bmse001011 1 39 covalent SING C10 C14 bmse001011 1 40 covalent SING C10 H45 bmse001011 1 41 covalent SING C10 H46 bmse001011 1 42 covalent SING C8 C12 bmse001011 1 43 covalent SING C8 H41 bmse001011 1 44 covalent SING C8 H42 bmse001011 1 45 covalent SING C5 C6 bmse001011 1 46 covalent SING C5 H35 bmse001011 1 47 covalent SING C5 H36 bmse001011 1 48 covalent SING C6 H37 bmse001011 1 49 covalent SING C6 H38 bmse001011 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 160963330 sid EGTA 'matching entry' bmse001011 1 yes PubChem 6207 cid EGTA 'matching entry' bmse001011 1 no PubChem 47205953 sid EGTA 'matching entry' bmse001011 1 no 'CAS Registry' 67-42-5 'registry number' EGTA 'matching entry' bmse001011 1 no KEGG D03967 'compound ID' EGTA 'matching entry' bmse001011 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 bmse001011 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001011 _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.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EGTA 'natural abundance' 1 $EGTA Solute 20 mM Sigma EGTA E-3889 bmse001011 1 2 D2O ? ? ? Solvent 100 % ? ? ? bmse001011 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? ? bmse001011 1 4 'sodium azide' ? ? ? Cytocide 0.5 mM ? ? ? bmse001011 1 5 DSS ? ? ? Reference 0.5 mM ? ? ? bmse001011 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 bmse001011 _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 bmse001011 1 temperature 298 K bmse001011 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse001011 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse001011 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse001011 1 Processing bmse001011 1 'Data analysis' bmse001011 1 'Peak picking' bmse001011 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 bmse001011 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001011 _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' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001011 1 2 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001011 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 text/directory nmr/set01/ 'NMR experiment directory' bmse001011 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001011 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001011 1 2 13C text/directory nmr/set01/ 'NMR experiment directory' bmse001011 1 2 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse001011 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 bmse001011 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _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 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse001011 1 C 13 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse001011 1 stop_ save_