data_bmse000202 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000202 _Entry.Title HEPES _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/BMSE000202 _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. ? bmse000202 2 Mark Anderson M. E. bmse000202 3 John Markley J. L. bmse000202 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 bmse000202 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000202 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 8 bmse000202 '1H chemical shifts' 16 bmse000202 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000202 2 2007-02-05 2006-02-23 update Author 'Assignments provided by Brendan Hodis of MMC' bmse000202 3 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000202 4 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000202 5 2007-10-03 2006-02-23 update Author 'Transitions provided by Gareth Westler' bmse000202 6 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000202 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000202 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000202 9 2008-11-11 2006-02-23 update BMRB 'corrected experiment IDs for some spectral peak lists' bmse000202 10 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000202 11 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000202 12 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000202 13 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000202 14 2011-03-08 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000202 15 2011-03-08 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000202 16 2011-03-29 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000202 17 2011-03-29 2006-02-23 update BMRB 'Reprocessed assignments for new data' bmse000202 18 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000202 19 2011-07-08 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000202 20 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000202 21 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000202 22 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000202 23 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85165019 to database loop' bmse000202 24 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000202 25 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000202 26 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000202 27 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000202 28 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000202 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000202 _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. bmse000202 1 2 T. Barrett T. ? bmse000202 1 3 D. Benson D. A. bmse000202 1 4 S. Bryant S. H. bmse000202 1 5 K. Canese K. ? bmse000202 1 6 V. Chetvenin V. ? bmse000202 1 7 D. Church D. M. bmse000202 1 8 M. DiCuccio M. ? bmse000202 1 9 R. Edgar R. ? bmse000202 1 10 S. Federhen S. ? bmse000202 1 11 L. Geer L. Y. bmse000202 1 12 W. Helmberg W. ? bmse000202 1 13 Y. Kapustin Y. ? bmse000202 1 14 D. Kenton D. L. bmse000202 1 15 O. Khovayko O. ? bmse000202 1 16 D. Lipman D. J. bmse000202 1 17 T. Madden T. L. bmse000202 1 18 D. Maglott D. R. bmse000202 1 19 J. Ostell J. ? bmse000202 1 20 K. Pruitt K. D. bmse000202 1 21 G. Schuler G. D. bmse000202 1 22 L. Schriml L. M. bmse000202 1 23 E. Sequeira E. ? bmse000202 1 24 S. Sherry S. T. bmse000202 1 25 K. Sirotkin K. ? bmse000202 1 26 A. Souvorov A. ? bmse000202 1 27 G. Starchenko G. ? bmse000202 1 28 T. Suzek T. O. bmse000202 1 29 R. Tatusov R. ? bmse000202 1 30 T. Tatusova T. A. bmse000202 1 31 L. Bagner L. ? bmse000202 1 32 E. Yaschenko E. ? bmse000202 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000202 _Assembly.ID 1 _Assembly.Name HEPES _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 bmse000202 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HEPES _Entity.Sf_category entity _Entity.Sf_framecode HEPES _Entity.Entry_ID bmse000202 _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 bmse000202 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 bmse000202 _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 bmse000202 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 bmse000202 _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' bmse000202 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 bmse000202 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name HEPES _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 bmse000202.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000202.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 bmse000202 1 '4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid' synonym bmse000202 1 "N-2-Hydroxyethylpiperazine N',2'-ethanesulfonic acid" synonym bmse000202 1 N-2-Hydroxyethylpiperazine-N'-ethanesulfonate synonym bmse000202 1 '4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid' synonym bmse000202 1 HEPES synonym bmse000202 1 '1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)-' synonym bmse000202 1 'N-2-Hydroxyethylpiperazine-N-ethane sulfonic acid' synonym bmse000202 1 '4-(2-Hydroxyethyl)piperazin-1-ylethanesulphonic acid' synonym bmse000202 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 bmse000202 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 bmse000202 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 bmse000202 1 2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_TRADITIONAL bmse000202 1 2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_CAS bmse000202 1 2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_OPENEYE bmse000202 1 2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_SYSTEMATIC bmse000202 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-] bmse000202 1 canonical C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-] bmse000202 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 bmse000202 1 C8 C 5.4860 1.6160 2 bmse000202 1 O12 O 6.4860 2.6160 3 bmse000202 1 O13 O 4.4860 2.6160 4 bmse000202 1 O14 O 5.4860 3.6160 5 bmse000202 1 C6 C 4.6200 1.1160 6 bmse000202 1 N10 N 4.6200 0.1160 7 bmse000202 1 C3 C 5.4860 -0.3840 8 bmse000202 1 C4 C 3.7540 -0.3840 9 bmse000202 1 C1 C 5.4860 -1.3840 10 bmse000202 1 C2 C 3.7540 -1.3840 11 bmse000202 1 N9 N 4.6200 -1.8840 12 bmse000202 1 C5 C 4.1200 -2.7500 13 bmse000202 1 C7 C 3.1200 -2.7500 14 bmse000202 1 O11 O 2.6200 -3.6160 15 bmse000202 1 H30 H 5.6981 1.0334 16 bmse000202 1 H31 H 6.0966 1.7237 17 bmse000202 1 H26 H 4.4079 1.6986 18 bmse000202 1 H27 H 4.0094 1.0084 19 bmse000202 1 H20 H 6.0966 -0.4916 20 bmse000202 1 H21 H 5.6981 0.1986 21 bmse000202 1 H22 H 3.5419 0.1986 22 bmse000202 1 H23 H 3.1434 -0.4916 23 bmse000202 1 H16 H 5.6981 -1.9666 24 bmse000202 1 H17 H 6.0966 -1.2763 25 bmse000202 1 H18 H 3.1434 -1.2763 26 bmse000202 1 H19 H 3.5419 -1.9666 27 bmse000202 1 H32 H 4.9300 -2.4209 28 bmse000202 1 H24 H 4.0123 -3.3606 29 bmse000202 1 H25 H 4.7026 -2.9621 30 bmse000202 1 H28 H 3.2277 -2.1394 31 bmse000202 1 H29 H 2.5374 -2.5379 32 bmse000202 1 H33 H 2.0000 -3.6160 33 bmse000202 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 bmse000202 1 C8 C2 BMRB bmse000202 1 O12 O3 BMRB bmse000202 1 O13 O4 BMRB bmse000202 1 O14 O5 BMRB bmse000202 1 C6 C6 BMRB bmse000202 1 N10 N7 BMRB bmse000202 1 C3 C8 BMRB bmse000202 1 C4 C9 BMRB bmse000202 1 C1 C10 BMRB bmse000202 1 C2 C11 BMRB bmse000202 1 N9 N12 BMRB bmse000202 1 C5 C13 BMRB bmse000202 1 C7 C14 BMRB bmse000202 1 O11 O15 BMRB bmse000202 1 H30 H16 BMRB bmse000202 1 H31 H17 BMRB bmse000202 1 H26 H18 BMRB bmse000202 1 H27 H19 BMRB bmse000202 1 H20 H20 BMRB bmse000202 1 H21 H21 BMRB bmse000202 1 H22 H22 BMRB bmse000202 1 H23 H23 BMRB bmse000202 1 H16 H24 BMRB bmse000202 1 H17 H25 BMRB bmse000202 1 H18 H26 BMRB bmse000202 1 H19 H27 BMRB bmse000202 1 H32 H28 BMRB bmse000202 1 H24 H29 BMRB bmse000202 1 H25 H30 BMRB bmse000202 1 H28 H31 BMRB bmse000202 1 H29 H32 BMRB bmse000202 1 H33 H33 BMRB bmse000202 1 S15 S15 ALATIS bmse000202 1 C8 C8 ALATIS bmse000202 1 O12 O12 ALATIS bmse000202 1 O13 O13 ALATIS bmse000202 1 O14 O14 ALATIS bmse000202 1 C6 C6 ALATIS bmse000202 1 N10 N10 ALATIS bmse000202 1 C3 C3 ALATIS bmse000202 1 C4 C4 ALATIS bmse000202 1 C1 C1 ALATIS bmse000202 1 C2 C2 ALATIS bmse000202 1 N9 N9 ALATIS bmse000202 1 C5 C5 ALATIS bmse000202 1 C7 C7 ALATIS bmse000202 1 O11 O11 ALATIS bmse000202 1 H30 H30 ALATIS bmse000202 1 H31 H31 ALATIS bmse000202 1 H26 H26 ALATIS bmse000202 1 H27 H27 ALATIS bmse000202 1 H20 H20 ALATIS bmse000202 1 H21 H21 ALATIS bmse000202 1 H22 H22 ALATIS bmse000202 1 H23 H23 ALATIS bmse000202 1 H16 H16 ALATIS bmse000202 1 H17 H17 ALATIS bmse000202 1 H18 H18 ALATIS bmse000202 1 H19 H19 ALATIS bmse000202 1 H32 H32 ALATIS bmse000202 1 H24 H24 ALATIS bmse000202 1 H25 H25 ALATIS bmse000202 1 H28 H28 ALATIS bmse000202 1 H29 H29 ALATIS bmse000202 1 H33 H33 ALATIS bmse000202 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 bmse000202 1 2 covalent DOUB S15 O12 bmse000202 1 3 covalent DOUB S15 O13 bmse000202 1 4 covalent SING S15 O14 bmse000202 1 5 covalent SING C8 C6 bmse000202 1 6 covalent SING C8 H30 bmse000202 1 7 covalent SING C8 H31 bmse000202 1 8 covalent SING C6 N10 bmse000202 1 9 covalent SING C6 H26 bmse000202 1 10 covalent SING C6 H27 bmse000202 1 11 covalent SING N10 C3 bmse000202 1 12 covalent SING N10 C4 bmse000202 1 13 covalent SING C3 C1 bmse000202 1 14 covalent SING C3 H20 bmse000202 1 15 covalent SING C3 H21 bmse000202 1 16 covalent SING C4 C2 bmse000202 1 17 covalent SING C4 H22 bmse000202 1 18 covalent SING C4 H23 bmse000202 1 19 covalent SING C1 N9 bmse000202 1 20 covalent SING C1 H16 bmse000202 1 21 covalent SING C1 H17 bmse000202 1 22 covalent SING C2 N9 bmse000202 1 23 covalent SING C2 H18 bmse000202 1 24 covalent SING C2 H19 bmse000202 1 25 covalent SING N9 C5 bmse000202 1 26 covalent SING N9 H32 bmse000202 1 27 covalent SING C5 C7 bmse000202 1 28 covalent SING C5 H24 bmse000202 1 29 covalent SING C5 H25 bmse000202 1 30 covalent SING C7 O11 bmse000202 1 31 covalent SING C7 H28 bmse000202 1 32 covalent SING C7 H29 bmse000202 1 33 covalent SING O11 H33 bmse000202 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 85165019 sid HEPES 'matching entry' bmse000202 1 no PubChem 166367 sid HEPES 'matching entry' bmse000202 1 no PubChem 23830 cid HEPES 'matching entry' bmse000202 1 no 'CAS Registry' 7365-45-9 'registry number' HEPES 'matching entry' bmse000202 1 no 'CAS Registry' 75277-39-3 'registry number' HEPES 'matching entry' bmse000202 1 no EINECS 230-907-9 ? HEPES 'matching entry' bmse000202 1 no 'Beilstein Handbook Reference' 5-23-02-00379 ? HEPES 'matching entry' bmse000202 1 no NSC 166663 ? HEPES 'matching entry' bmse000202 1 no PDB EPE 'Chemical Component' HEPES 'matching entry' bmse000202 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 bmse000202 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000202 _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 100 mM sigma HEPES bmse000202 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000202 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000202 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000202 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000202 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000202 _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 0.5 mM sigma HEPES bmse000202 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000202 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000202 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000202 2 5 DSS ? ? ? Reference 0.0005 % ? ? bmse000202 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000202 _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 HEPES 'natural abundance' 1 $HEPES Solute 2.0 mM sigma HEPES bmse000202 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000202 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000202 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000202 3 5 DSS ? ? ? Reference 0.002 % ? ? bmse000202 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 bmse000202 _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 bmse000202 1 temperature 298 K bmse000202 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000202 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000202 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000202 1 Processing bmse000202 1 'Data analysis' bmse000202 1 'Peak picking' bmse000202 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 bmse000202 _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 bmse000202 _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 bmse000202 _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 bmse000202 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000202 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000202 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000202 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000202 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000202 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000202 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000202 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000202 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000202 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000202 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' bmse000202 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000202 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000202 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000202 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000202 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000202 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000202 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000202 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000202 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000202 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000202 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000202 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000202 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000202 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000202 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000202 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000202 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000202 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000202 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000202 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000202 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000202 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000202 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000202 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000202 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000202 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000202 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000202 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000202 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000202 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 bmse000202 _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 bmse000202 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000202 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 bmse000202 _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 bmse000202 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000202 1 3 '1D 1H' 1 $sample_1 bmse000202 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000202 1 5 '1D 13C' 1 $sample_1 bmse000202 1 6 '1D DEPT90' 1 $sample_1 bmse000202 1 7 '1D DEPT135' 1 $sample_1 bmse000202 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000202 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000202 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000202 1 11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000202 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 bmse000202 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 C8 C 13 50.042 ? C2 bmse000202 1 2 1 1 1 C6 C 13 54.559 1 C6 bmse000202 1 3 1 1 1 C3 C 13 52.538 1 C8 bmse000202 1 4 1 1 1 C4 C 13 52.538 1 C9 bmse000202 1 5 1 1 1 C1 C 13 54.15 1 C10 bmse000202 1 6 1 1 1 C2 C 13 54.15 1 C11 bmse000202 1 7 1 1 1 C5 C 13 58.75 1 C13 bmse000202 1 8 1 1 1 C7 C 13 60.875 1 C14 bmse000202 1 9 1 1 1 H30 H 1 3.151 4 H16 bmse000202 1 10 1 1 1 H31 H 1 3.151 4 H17 bmse000202 1 11 1 1 1 H26 H 1 2.936 1 H18 bmse000202 1 12 1 1 1 H27 H 1 2.936 1 H19 bmse000202 1 13 1 1 1 H20 H 1 2.851 1 H20 bmse000202 1 14 1 1 1 H21 H 1 2.851 1 H21 bmse000202 1 15 1 1 1 H22 H 1 2.851 1 H22 bmse000202 1 16 1 1 1 H23 H 1 2.851 1 H23 bmse000202 1 17 1 1 1 H16 H 1 3.151 4 H24 bmse000202 1 18 1 1 1 H17 H 1 3.151 4 H25 bmse000202 1 19 1 1 1 H18 H 1 3.151 4 H26 bmse000202 1 20 1 1 1 H19 H 1 3.151 4 H27 bmse000202 1 21 1 1 1 H24 H 1 3.851 1 H29 bmse000202 1 22 1 1 1 H25 H 1 3.851 1 H30 bmse000202 1 23 1 1 1 H28 H 1 3.056 1 H31 bmse000202 1 24 1 1 1 H29 H 1 3.056 1 H32 bmse000202 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 1 bmse000202 1 2 9 bmse000202 1 2 10 bmse000202 1 2 17 bmse000202 1 2 18 bmse000202 1 2 19 bmse000202 1 2 20 bmse000202 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse000202 _Spectral_peak_list.ID 1 _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 bmse000202 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 bmse000202 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000202 1 2 bmse000202 1 3 bmse000202 1 4 bmse000202 1 5 bmse000202 1 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 2 0.5 integration bmse000202 1 2 5 0.5 integration bmse000202 1 3 2 0.5 integration bmse000202 1 4 2 0.5 integration bmse000202 1 5 3 0.5 integration bmse000202 1 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 3.851 t bmse000202 1 2 1 3.151 m bmse000202 1 3 1 3.056 t bmse000202 1 4 1 2.936 m bmse000202 1 5 1 2.851 s bmse000202 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.851 1 1 1 1 H24 ? bmse000202 1 1 1 3.851 1 1 1 1 H25 ? bmse000202 1 2 1 3.151 1 1 1 1 H30 ? bmse000202 1 2 1 3.151 1 1 1 1 H31 ? bmse000202 1 2 1 3.151 1 1 1 1 H16 ? bmse000202 1 2 1 3.151 1 1 1 1 H17 ? bmse000202 1 2 1 3.151 1 1 1 1 H18 ? bmse000202 1 2 1 3.151 1 1 1 1 H19 ? bmse000202 1 3 1 3.056 1 1 1 1 H28 ? bmse000202 1 3 1 3.056 1 1 1 1 H29 ? bmse000202 1 4 1 2.936 1 1 1 1 H26 ? bmse000202 1 4 1 2.936 1 1 1 1 H27 ? bmse000202 1 5 1 2.851 1 1 1 1 H20 broadpeak bmse000202 1 5 1 2.851 1 1 1 1 H21 broadpeak bmse000202 1 5 1 2.851 1 1 1 1 H22 broadpeak bmse000202 1 5 1 2.851 1 1 1 1 H23 broadpeak bmse000202 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000202 1 2 bmse000202 1 3 bmse000202 1 4 bmse000202 1 5 bmse000202 1 6 bmse000202 1 7 bmse000202 1 8 bmse000202 1 9 bmse000202 1 10 bmse000202 1 11 bmse000202 1 12 bmse000202 1 13 bmse000202 1 14 bmse000202 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 27.894 Height bmse000202 1 2 46.670 Height bmse000202 1 3 30.103 Height bmse000202 1 4 29.779 Height bmse000202 1 5 35.953 Height bmse000202 1 6 28.728 Height bmse000202 1 7 42.167 Height bmse000202 1 8 29.692 Height bmse000202 1 9 44.335 Height bmse000202 1 10 26.948 Height bmse000202 1 11 32.490 Height bmse000202 1 12 21.209 Height bmse000202 1 13 29.620 Height bmse000202 1 14 25.940 Height bmse000202 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 3.861 bmse000202 1 2 1 3.851 bmse000202 1 3 1 3.840 bmse000202 1 4 1 3.166 bmse000202 1 5 1 3.150 bmse000202 1 6 1 3.143 bmse000202 1 7 1 3.133 bmse000202 1 8 1 3.066 bmse000202 1 9 1 3.055 bmse000202 1 10 1 3.044 bmse000202 1 11 1 2.951 bmse000202 1 12 1 2.941 bmse000202 1 13 1 2.934 bmse000202 1 14 1 2.918 bmse000202 1 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 bmse000202 _Spectral_peak_list.ID 2 _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 bmse000202 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 bmse000202 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000202 2 2 bmse000202 2 3 bmse000202 2 4 bmse000202 2 5 bmse000202 2 6 bmse000202 2 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 60.875 bmse000202 2 2 1 58.75 bmse000202 2 3 1 54.559 bmse000202 2 4 1 54.15 bmse000202 2 5 1 52.538 bmse000202 2 6 1 50.042 bmse000202 2 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 60.875 1 1 1 1 C7 bmse000202 2 2 1 58.75 1 1 1 1 C5 bmse000202 2 3 1 54.559 1 1 1 1 C6 bmse000202 2 4 1 54.15 1 1 1 1 C1 bmse000202 2 4 1 54.15 1 1 1 1 C2 bmse000202 2 5 1 52.538 1 1 1 1 C3 bmse000202 2 5 1 52.538 1 1 1 1 C4 bmse000202 2 6 1 50.042 1 1 1 1 C8 bmse000202 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000202 2 2 bmse000202 2 3 bmse000202 2 4 bmse000202 2 5 bmse000202 2 6 bmse000202 2 7 bmse000202 2 8 bmse000202 2 9 bmse000202 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 14.370 Height bmse000202 2 2 46.506 Height bmse000202 2 3 20.356 Height bmse000202 2 4 77.552 Height bmse000202 2 5 20.325 Height bmse000202 2 6 57.573 Height bmse000202 2 7 71.223 Height bmse000202 2 8 99.693 Height bmse000202 2 9 53.199 Height bmse000202 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 60.946 bmse000202 2 2 1 60.893 bmse000202 2 3 1 58.814 bmse000202 2 4 1 58.769 bmse000202 2 5 1 58.714 bmse000202 2 6 1 54.576 bmse000202 2 7 1 54.162 bmse000202 2 8 1 52.550 bmse000202 2 9 1 50.062 bmse000202 2 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 bmse000202 _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 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 bmse000202 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 bmse000202 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000202 3 2 bmse000202 3 3 bmse000202 3 4 bmse000202 3 5 bmse000202 3 6 bmse000202 3 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 60.877 negative bmse000202 3 2 1 58.771 negative bmse000202 3 3 1 54.555 negative bmse000202 3 4 1 54.146 negative bmse000202 3 5 1 52.55 negative bmse000202 3 6 1 50.035 negative bmse000202 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 60.877 1 1 1 1 C7 bmse000202 3 2 1 58.771 1 1 1 1 C5 bmse000202 3 3 1 54.555 1 1 1 1 C6 bmse000202 3 4 1 54.146 1 1 1 1 C1 bmse000202 3 4 1 54.146 1 1 1 1 C2 bmse000202 3 5 1 52.55 1 1 1 1 C3 bmse000202 3 5 1 52.55 1 1 1 1 C4 bmse000202 3 6 1 50.035 1 1 1 1 C8 bmse000202 3 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000202 _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 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 bmse000202 4 2 C 13 'Full C' 18854.049891114 bmse000202 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 bmse000202 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000202 4 2 bmse000202 4 3 bmse000202 4 4 bmse000202 4 5 bmse000202 4 6 bmse000202 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.049 1JCH bmse000202 4 1 2 60.856 1JCH bmse000202 4 2 1 3.853 1JCH bmse000202 4 2 2 58.763 1JCH bmse000202 4 3 1 2.935 1JCH bmse000202 4 3 2 54.523 1JCH bmse000202 4 4 1 3.119 1JCH bmse000202 4 4 2 54.131 1JCH bmse000202 4 5 1 2.844 1JCH bmse000202 4 5 2 52.542 1JCH bmse000202 4 6 1 3.15 1JCH bmse000202 4 6 2 50 1JCH bmse000202 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 3.049 1 1 1 1 H28 bmse000202 4 1 1 3.049 1 1 1 1 H29 bmse000202 4 1 2 60.856 1 1 1 1 C7 bmse000202 4 2 1 3.853 1 1 1 1 H24 bmse000202 4 2 1 3.853 1 1 1 1 H25 bmse000202 4 2 2 58.763 1 1 1 1 C5 bmse000202 4 3 1 2.935 1 1 1 1 H26 bmse000202 4 3 1 2.935 1 1 1 1 H27 bmse000202 4 3 2 54.523 1 1 1 1 C6 bmse000202 4 4 1 3.119 1 1 1 1 H16 bmse000202 4 4 1 3.119 1 1 1 1 H17 bmse000202 4 4 1 3.119 1 1 1 1 H18 bmse000202 4 4 1 3.119 1 1 1 1 H19 bmse000202 4 4 2 54.131 1 1 1 1 C1 bmse000202 4 4 2 54.131 1 1 1 1 C2 bmse000202 4 5 1 2.844 1 1 1 1 H20 bmse000202 4 5 1 2.844 1 1 1 1 H21 bmse000202 4 5 1 2.844 1 1 1 1 H22 bmse000202 4 5 1 2.844 1 1 1 1 H23 bmse000202 4 5 2 52.542 1 1 1 1 C3 bmse000202 4 5 2 52.542 1 1 1 1 C4 bmse000202 4 6 1 3.15 1 1 1 1 H30 bmse000202 4 6 1 3.15 1 1 1 1 H31 bmse000202 4 6 2 50 1 1 1 1 C8 bmse000202 4 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000202 _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 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 bmse000202 5 2 C 13 'Full C' 29664.5950108848 bmse000202 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 bmse000202 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000202 5 2 bmse000202 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.152 LR bmse000202 5 1 2 54.56 LR bmse000202 5 2 1 3.056 LR bmse000202 5 2 2 54.148 LR bmse000202 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 3.152 1 1 1 1 H30 bmse000202 5 1 1 3.152 1 1 1 1 H31 bmse000202 5 1 2 54.56 1 1 1 1 C6 bmse000202 5 2 1 3.056 1 1 1 1 H28 bmse000202 5 2 1 3.056 1 1 1 1 H29 bmse000202 5 2 2 54.148 1 1 1 1 C1 bmse000202 5 2 2 54.148 1 1 1 1 C2 bmse000202 5 stop_ save_