data_bmse000792 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000792 _Entry.Title HEPES _Entry.Version_type update _Entry.Submission_date 2011-04-19 _Entry.Accession_date 2011-04-19 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-04-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.0.46 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000792 _Entry.BMRB_internal_directory_name HEPES 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. ? bmse000792 2 Sergio Davila S. ? bmse000792 3 Mark Anderson M. E. bmse000792 4 John Markley J. L. bmse000792 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 bmse000792 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000792 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 8 bmse000792 '1H chemical shifts' 16 bmse000792 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 . . 2011-04-19 2011-04-19 original BMRB 'Original spectra from MMC' bmse000792 2 . . 2011-04-28 2011-04-19 update BMRB 'Corrected pH_0 to mean pH_neutral' bmse000792 3 . . 2011-05-11 2011-04-19 update BMRB 'Reset pHs to experimental values' bmse000792 4 . . 2011-09-09 2011-04-19 update BMRB 'Brought up to date with latest Dictionary' bmse000792 5 . . 2011-12-08 2011-04-19 update BMRB 'Changing chemcomp name from HEPES for database consistency' bmse000792 6 . . 2011-12-14 2011-04-19 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000792 7 . . 2012-07-24 2011-04-19 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000792 8 . . 2012-09-13 2011-04-19 update BMRB 'Added PubChem SID 126596832 to database loop' bmse000792 9 . . 2012-09-18 2011-04-19 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000792 10 . . 2012-10-17 2011-04-19 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000792 11 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000792 12 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000792 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000792 _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. bmse000792 1 2 T. Barrett T. ? bmse000792 1 3 D. Benson D. A. bmse000792 1 4 S. Bryant S. H. bmse000792 1 5 K. Canese K. ? bmse000792 1 6 V. Chetvenin V. ? bmse000792 1 7 D. Church D. M. bmse000792 1 8 M. DiCuccio M. ? bmse000792 1 9 R. Edgar R. ? bmse000792 1 10 S. Federhen S. ? bmse000792 1 11 L. Geer L. Y. bmse000792 1 12 W. Helmberg W. ? bmse000792 1 13 Y. Kapustin Y. ? bmse000792 1 14 D. Kenton D. L. bmse000792 1 15 O. Khovayko O. ? bmse000792 1 16 D. Lipman D. J. bmse000792 1 17 T. Madden T. L. bmse000792 1 18 D. Maglott D. R. bmse000792 1 19 J. Ostell J. ? bmse000792 1 20 K. Pruitt K. D. bmse000792 1 21 G. Schuler G. D. bmse000792 1 22 L. Schriml L. M. bmse000792 1 23 E. Sequeira E. ? bmse000792 1 24 S. Sherry S. T. bmse000792 1 25 K. Sirotkin K. ? bmse000792 1 26 A. Souvorov A. ? bmse000792 1 27 G. Starchenko G. ? bmse000792 1 28 T. Suzek T. O. bmse000792 1 29 R. Tatusov R. ? bmse000792 1 30 T. Tatusova T. A. bmse000792 1 31 L. Bagner L. ? bmse000792 1 32 E. Yaschenko E. ? bmse000792 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000792 _Assembly.ID 1 _Assembly.Name 'HEPES - supplemental proton data' _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 HEPES 1 $HEPES yes native no no bmse000792 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HEPES _Entity.Sf_category entity _Entity.Sf_framecode HEPES _Entity.Entry_ID bmse000792 _Entity.ID 1 _Entity.Name HEPES _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 bmse000792 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 bmse000792 _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 $HEPES n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000792 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 bmse000792 _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 $HEPES 'chemical synthesis' bmse000792 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 bmse000792 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'HEPES - supplemental proton data' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H18 N2 O4 S' _Chem_comp.Formula_weight 238.3045200000 _Chem_comp.Formula_mono_iso_wt_nat 238.098727767 _Chem_comp.Formula_mono_iso_wt_13C 246.125566469 _Chem_comp.Formula_mono_iso_wt_15N 240.092797553 _Chem_comp.Formula_mono_iso_wt_13C_15N 248.1196362554 _Chem_comp.Image_file_name bmse000792.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000792.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-2-Hydroxyethylpiperazine-N'-ethanesulfonic acid" synonym bmse000792 1 '4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid' synonym bmse000792 1 "N-2-Hydroxyethylpiperazine N',2'-ethanesulfonic acid" synonym bmse000792 1 N-2-Hydroxyethylpiperazine-N'-ethanesulfonate synonym bmse000792 1 '4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid' synonym bmse000792 1 HEPES synonym bmse000792 1 '1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)-' synonym bmse000792 1 'N-2-Hydroxyethylpiperazine-N-ethane sulfonic acid' synonym bmse000792 1 '4-(2-Hydroxyethyl)piperazin-1-ylethanesulphonic acid' synonym bmse000792 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/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14) ; INCHI na na bmse000792 1 InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14) INCHI ALATIS 3.003 bmse000792 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-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC bmse000792 1 2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_TRADITIONAL bmse000792 1 2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_CAS bmse000792 1 2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_OPENEYE bmse000792 1 2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_SYSTEMATIC bmse000792 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-] bmse000792 1 canonical C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-] bmse000792 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 S15 S 5.4860 2.6160 1 bmse000792 1 C8 C 5.4860 1.6160 2 bmse000792 1 O12 O 6.4860 2.6160 3 bmse000792 1 O13 O 4.4860 2.6160 4 bmse000792 1 O14 O 5.4860 3.6160 5 bmse000792 1 C6 C 4.6200 1.1160 6 bmse000792 1 N10 N 4.6200 0.1160 7 bmse000792 1 C3 C 5.4860 -0.3840 8 bmse000792 1 C4 C 3.7540 -0.3840 9 bmse000792 1 C1 C 5.4860 -1.3840 10 bmse000792 1 C2 C 3.7540 -1.3840 11 bmse000792 1 N9 N 4.6200 -1.8840 12 bmse000792 1 C5 C 4.1200 -2.7500 13 bmse000792 1 C7 C 3.1200 -2.7500 14 bmse000792 1 O11 O 2.6200 -3.6160 15 bmse000792 1 H30 H 5.6981 1.0334 16 bmse000792 1 H31 H 6.0966 1.7237 17 bmse000792 1 H26 H 4.4079 1.6986 18 bmse000792 1 H27 H 4.0094 1.0084 19 bmse000792 1 H20 H 6.0966 -0.4916 20 bmse000792 1 H21 H 5.6981 0.1986 21 bmse000792 1 H22 H 3.5419 0.1986 22 bmse000792 1 H23 H 3.1434 -0.4916 23 bmse000792 1 H16 H 5.6981 -1.9666 24 bmse000792 1 H17 H 6.0966 -1.2763 25 bmse000792 1 H18 H 3.1434 -1.2763 26 bmse000792 1 H19 H 3.5419 -1.9666 27 bmse000792 1 H32 H 4.9300 -2.4209 28 bmse000792 1 H24 H 4.0123 -3.3606 29 bmse000792 1 H25 H 4.7026 -2.9621 30 bmse000792 1 H28 H 3.2277 -2.1394 31 bmse000792 1 H29 H 2.5374 -2.5379 32 bmse000792 1 H33 H 2.0000 -3.6160 33 bmse000792 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID S15 S1 BMRB bmse000792 1 C8 C2 BMRB bmse000792 1 O12 O3 BMRB bmse000792 1 O13 O4 BMRB bmse000792 1 O14 O5 BMRB bmse000792 1 C6 C6 BMRB bmse000792 1 N10 N7 BMRB bmse000792 1 C3 C8 BMRB bmse000792 1 C4 C9 BMRB bmse000792 1 C1 C10 BMRB bmse000792 1 C2 C11 BMRB bmse000792 1 N9 N12 BMRB bmse000792 1 C5 C13 BMRB bmse000792 1 C7 C14 BMRB bmse000792 1 O11 O15 BMRB bmse000792 1 H30 H16 BMRB bmse000792 1 H31 H17 BMRB bmse000792 1 H26 H18 BMRB bmse000792 1 H27 H19 BMRB bmse000792 1 H20 H20 BMRB bmse000792 1 H21 H21 BMRB bmse000792 1 H22 H22 BMRB bmse000792 1 H23 H23 BMRB bmse000792 1 H16 H24 BMRB bmse000792 1 H17 H25 BMRB bmse000792 1 H18 H26 BMRB bmse000792 1 H19 H27 BMRB bmse000792 1 H32 H28 BMRB bmse000792 1 H24 H29 BMRB bmse000792 1 H25 H30 BMRB bmse000792 1 H28 H31 BMRB bmse000792 1 H29 H32 BMRB bmse000792 1 H33 H33 BMRB bmse000792 1 S15 S15 ALATIS bmse000792 1 C8 C8 ALATIS bmse000792 1 O12 O12 ALATIS bmse000792 1 O13 O13 ALATIS bmse000792 1 O14 O14 ALATIS bmse000792 1 C6 C6 ALATIS bmse000792 1 N10 N10 ALATIS bmse000792 1 C3 C3 ALATIS bmse000792 1 C4 C4 ALATIS bmse000792 1 C1 C1 ALATIS bmse000792 1 C2 C2 ALATIS bmse000792 1 N9 N9 ALATIS bmse000792 1 C5 C5 ALATIS bmse000792 1 C7 C7 ALATIS bmse000792 1 O11 O11 ALATIS bmse000792 1 H30 H30 ALATIS bmse000792 1 H31 H31 ALATIS bmse000792 1 H26 H26 ALATIS bmse000792 1 H27 H27 ALATIS bmse000792 1 H20 H20 ALATIS bmse000792 1 H21 H21 ALATIS bmse000792 1 H22 H22 ALATIS bmse000792 1 H23 H23 ALATIS bmse000792 1 H16 H16 ALATIS bmse000792 1 H17 H17 ALATIS bmse000792 1 H18 H18 ALATIS bmse000792 1 H19 H19 ALATIS bmse000792 1 H32 H32 ALATIS bmse000792 1 H24 H24 ALATIS bmse000792 1 H25 H25 ALATIS bmse000792 1 H28 H28 ALATIS bmse000792 1 H29 H29 ALATIS bmse000792 1 H33 H33 ALATIS bmse000792 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 S15 C8 bmse000792 1 2 covalent DOUB S15 O12 bmse000792 1 3 covalent DOUB S15 O13 bmse000792 1 4 covalent SING S15 O14 bmse000792 1 5 covalent SING C8 C6 bmse000792 1 6 covalent SING C8 H30 bmse000792 1 7 covalent SING C8 H31 bmse000792 1 8 covalent SING C6 N10 bmse000792 1 9 covalent SING C6 H26 bmse000792 1 10 covalent SING C6 H27 bmse000792 1 11 covalent SING N10 C3 bmse000792 1 12 covalent SING N10 C4 bmse000792 1 13 covalent SING C3 C1 bmse000792 1 14 covalent SING C3 H20 bmse000792 1 15 covalent SING C3 H21 bmse000792 1 16 covalent SING C4 C2 bmse000792 1 17 covalent SING C4 H22 bmse000792 1 18 covalent SING C4 H23 bmse000792 1 19 covalent SING C1 N9 bmse000792 1 20 covalent SING C1 H16 bmse000792 1 21 covalent SING C1 H17 bmse000792 1 22 covalent SING C2 N9 bmse000792 1 23 covalent SING C2 H18 bmse000792 1 24 covalent SING C2 H19 bmse000792 1 25 covalent SING N9 C5 bmse000792 1 26 covalent SING N9 H32 bmse000792 1 27 covalent SING C5 C7 bmse000792 1 28 covalent SING C5 H24 bmse000792 1 29 covalent SING C5 H25 bmse000792 1 30 covalent SING C7 O11 bmse000792 1 31 covalent SING C7 H28 bmse000792 1 32 covalent SING C7 H29 bmse000792 1 33 covalent SING O11 H33 bmse000792 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 126596832 sid 'HEPES - supplemental proton data' 'matching entry' bmse000792 1 no PubChem 166367 sid 'HEPES - supplemental proton data' 'matching entry' bmse000792 1 no PubChem 23830 cid 'HEPES - supplemental proton data' 'matching entry' bmse000792 1 no 'CAS Registry' 7365-45-9 'registry number' 'HEPES - supplemental proton data' 'matching entry' bmse000792 1 no 'CAS Registry' 75277-39-3 'registry number' 'HEPES - supplemental proton data' 'matching entry' bmse000792 1 no EINECS 230-907-9 ? 'HEPES - supplemental proton data' 'matching entry' bmse000792 1 no 'Beilstein Handbook Reference' 5-23-02-00379 ? 'HEPES - supplemental proton data' 'matching entry' bmse000792 1 no NSC 166663 ? 'HEPES - supplemental proton data' 'matching entry' bmse000792 1 no PDB EPE 'Chemical Component' 'HEPES - supplemental proton data' 'matching entry' bmse000792 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 bmse000792 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000792 _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 HEPES 'natural abundance' 1 $HEPES Solute 0.5 mM sigma HEPES bmse000792 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000792 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000792 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000792 1 5 DSS ? ? ? Reference 2.5 uM ? ? bmse000792 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000792 _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 HEPES 'natural abundance' 1 $HEPES Solute 100 mM sigma HEPES bmse000792 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000792 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000792 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000792 2 5 DSS ? ? ? Reference 500 uM ? ? bmse000792 2 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 bmse000792 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.986 0.021 pH bmse000792 1 temperature 298 ? K bmse000792 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID bmse000792 _Sample_condition_list.ID 2 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.395 0.018 pH bmse000792 2 temperature 298 ? K bmse000792 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID bmse000792 _Sample_condition_list.ID 3 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 8.962 0.042 pH bmse000792 3 temperature 298 ? K bmse000792 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000792 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000792 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000792 1 Processing bmse000792 1 'Data analysis' bmse000792 1 'Peak picking' bmse000792 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 bmse000792 _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 bmse000792 _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, pH 5' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000792 1 2 '1D 1H, 0.5 mM, pH 7' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000792 1 3 '1D 1H, 0.5 mM, pH 9' yes 1 $sample_1 isotropic 3 $sample_conditions_3 1 $Bruker_DMX_500 bmse000792 1 4 '1D 1H, 100 mM, pH 5' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000792 1 5 '1D 1H, 100 mM, pH 7' yes 2 $sample_2 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000792 1 6 '1D 1H, 100 mM, pH 9' yes 2 $sample_2 isotropic 3 $sample_conditions_3 1 $Bruker_DMX_500 bmse000792 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/set01 'NMR experiment directory' bmse000792 1 1 00.png image/png nmr/set01/spectra 'Spectral image' bmse000792 1 1 01.png image/png nmr/set01/spectra 'Spectral image' bmse000792 1 2 1 text/directory nmr/set02 'NMR experiment directory' bmse000792 1 2 00.png image/png nmr/set02/spectra 'Spectral image' bmse000792 1 2 01.png image/png nmr/set02/spectra 'Spectral image' bmse000792 1 3 1 text/directory nmr/set03 'NMR experiment directory' bmse000792 1 3 00.png image/png nmr/set03/spectra 'Spectral image' bmse000792 1 3 01.png image/png nmr/set03/spectra 'Spectral image' bmse000792 1 4 1 text/directory nmr/set04 'NMR experiment directory' bmse000792 1 4 00.png image/png nmr/set04/spectra 'Spectral image' bmse000792 1 4 01.png image/png nmr/set04/spectra 'Spectral image' bmse000792 1 5 1 text/directory nmr/set05 'NMR experiment directory' bmse000792 1 5 00.png image/png nmr/set05/spectra 'Spectral image' bmse000792 1 5 01.png image/png nmr/set05/spectra 'Spectral image' bmse000792 1 6 1 text/directory nmr/set06 'NMR experiment directory' bmse000792 1 6 00.png image/png nmr/set06/spectra 'Spectral image' bmse000792 1 6 01.png image/png nmr/set06/spectra 'Spectral image' bmse000792 1 stop_ save_