data_bmse000037 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000037 _Entry.Title L_glutamic_acid _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000037 _Entry.BMRB_internal_directory_name L_glutamic_acid 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. ? bmse000037 2 Mark Anderson M. E. bmse000037 3 John Markley J. L. bmse000037 4 Melanie Ulrich M. E. bmse000037 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 bmse000037 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000037 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 5 bmse000037 '1H chemical shifts' 5 bmse000037 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000037 2 . . 2006-11-07 2006-02-23 update Author 'Assignments provided by Brendan Hodis of MMC' bmse000037 3 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000037 4 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000037 5 . . 2007-10-03 2006-02-23 update Author 'Transitions provided by Gareth Westler' bmse000037 6 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000037 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000037 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000037 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000037 10 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000037 11 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000037 12 . . 2010-11-30 2006-02-23 update BMRB 'Added 7 PDB IDs to Chem_comp_db_link' bmse000037 13 . . 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000037 14 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000037 15 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000037 16 . . 2011-07-07 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000037 17 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000037 18 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000037 19 . . 2011-09-30 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000037 20 . . 2011-09-30 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000037 21 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from L-glutamic acid for database consistency' bmse000037 22 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000037 23 . . 2012-01-11 2006-02-23 update BMRB 'removed existing spectral peaks' bmse000037 24 . . 2012-01-11 2006-02-23 update BMRB 'Updating or adding transitions and assignments - again' bmse000037 25 . . 2012-07-16 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000037 26 . . 2012-07-16 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000037 27 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000037 28 . . 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000037 29 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164885 to database loop' bmse000037 30 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000037 31 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000037 32 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000037 33 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000037 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000037 _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. bmse000037 1 2 T. Barrett T. ? bmse000037 1 3 D. Benson D. A. bmse000037 1 4 S. Bryant S. H. bmse000037 1 5 K. Canese K. ? bmse000037 1 6 V. Chetvenin V. ? bmse000037 1 7 D. Church D. M. bmse000037 1 8 M. DiCuccio M. ? bmse000037 1 9 R. Edgar R. ? bmse000037 1 10 S. Federhen S. ? bmse000037 1 11 L. Geer L. Y. bmse000037 1 12 W. Helmberg W. ? bmse000037 1 13 Y. Kapustin Y. ? bmse000037 1 14 D. Kenton D. L. bmse000037 1 15 O. Khovayko O. ? bmse000037 1 16 D. Lipman D. J. bmse000037 1 17 T. Madden T. L. bmse000037 1 18 D. Maglott D. R. bmse000037 1 19 J. Ostell J. ? bmse000037 1 20 K. Pruitt K. D. bmse000037 1 21 G. Schuler G. D. bmse000037 1 22 L. Schriml L. M. bmse000037 1 23 E. Sequeira E. ? bmse000037 1 24 S. Sherry S. T. bmse000037 1 25 K. Sirotkin K. ? bmse000037 1 26 A. Souvorov A. ? bmse000037 1 27 G. Starchenko G. ? bmse000037 1 28 T. Suzek T. O. bmse000037 1 29 R. Tatusov R. ? bmse000037 1 30 T. Tatusova T. A. bmse000037 1 31 L. Bagner L. ? bmse000037 1 32 E. Yaschenko E. ? bmse000037 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000037 _Assembly.ID 1 _Assembly.Name 'L-Glutamic acid' _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_glutamic_acid 1 $L_glutamic_acid yes native no no bmse000037 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L_glutamic_acid _Entity.Sf_category entity _Entity.Sf_framecode L_glutamic_acid _Entity.Entry_ID bmse000037 _Entity.ID 1 _Entity.Name 'L-glutamic 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 bmse000037 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 bmse000037 _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_glutamic_acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000037 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 bmse000037 _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_glutamic_acid 'chemical synthesis' bmse000037 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 bmse000037 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'L-Glutamic acid' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O4' _Chem_comp.Formula_weight 147.1292600000 _Chem_comp.Formula_mono_iso_wt_nat 147.053157782 _Chem_comp.Formula_mono_iso_wt_13C 152.069931972 _Chem_comp.Formula_mono_iso_wt_15N 148.050192676 _Chem_comp.Formula_mono_iso_wt_13C_15N 153.0669668647 _Chem_comp.Image_file_name bmse000037.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000037.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 'Glutamic acid (H-3)' synonym bmse000037 1 'GLUTAMIC ACID' synonym bmse000037 1 'Glutamic acid (VAN)' synonym bmse000037 1 'Acide glutamique [INN-French]' synonym bmse000037 1 '2-Aminopentanedioic acid' synonym bmse000037 1 'alpha-Aminoglutaric acid (VAN)' synonym bmse000037 1 'Pentanedioic acid, 2-amino-, (S)-' synonym bmse000037 1 Glutamicol synonym bmse000037 1 'Acidum glutamicum [INN-Latin]' synonym bmse000037 1 Glusate synonym bmse000037 1 D-Glutamiensuur synonym bmse000037 1 Aciglut synonym bmse000037 1 'Glutamate, L-' synonym bmse000037 1 Glutamidex synonym bmse000037 1 '2-Aminopentanedioic acid, (S)-' synonym bmse000037 1 'Glutamic Acid [USAN:INN]' synonym bmse000037 1 'Acido glutamico [INN-Spanish]' synonym bmse000037 1 Glutaminol synonym bmse000037 1 'Glutaminic acid (VAN)' synonym bmse000037 1 Glutacid synonym bmse000037 1 'alpha-Aminoglutaric acid' synonym bmse000037 1 'L-Glutamic acid' synonym bmse000037 1 'Glutamic acid, (S)-' synonym bmse000037 1 'L-2-Aminoglutaric acid' synonym bmse000037 1 'L-Glutaminic acid' synonym bmse000037 1 '2-Aminoglutaric acid' synonym bmse000037 1 'Acidum glutaminicum' synonym bmse000037 1 'Glutaminic acid' synonym bmse000037 1 '1-Aminopropane-1,3-dicarboxylic acid' synonym bmse000037 1 Glutamate synonym bmse000037 1 Glutaton synonym bmse000037 1 'Glutamic acid, L-' synonym bmse000037 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/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) INCHI na na bmse000037 1 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHI ALATIS 3.003 bmse000037 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-aminopentanedioic acid' IUPAC bmse000037 1 '2-aminoglutaric acid' IUPAC_TRADITIONAL bmse000037 1 '2-aminopentanedioic acid' IUPAC_CAS bmse000037 1 '2-aminopentanedioic acid' IUPAC_OPENEYE bmse000037 1 '2-aminopentanedioic acid' IUPAC_SYSTEMATIC bmse000037 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)O)C(C(=O)O)N bmse000037 1 canonical C(CC(=O)O)C(C(=O)O)N bmse000037 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 C5 C 4.5981 1.5600 1 bmse000037 1 C4 C 2.8660 -1.4400 2 bmse000037 1 O9 O 4.5981 2.5600 3 bmse000037 1 C3 C 3.7321 1.0600 4 bmse000037 1 O7 O 3.7321 -1.9400 5 bmse000037 1 C1 C 3.7321 0.0600 6 bmse000037 1 C2 C 2.8660 -0.4400 7 bmse000037 1 O10 O 5.4641 1.0600 8 bmse000037 1 N6 N 2.8660 1.5600 9 bmse000037 1 O8 O 2.0000 -1.9400 10 bmse000037 1 H15 H 3.7321 1.8600 11 bmse000037 1 H11 H 3.9441 -0.5226 12 bmse000037 1 H12 H 4.3426 0.1677 13 bmse000037 1 H13 H 2.6540 0.1426 14 bmse000037 1 H14 H 2.2554 -0.5477 15 bmse000037 1 H19 H 6.0010 1.3700 16 bmse000037 1 H16 H 2.3291 1.2500 17 bmse000037 1 H17 H 2.8660 2.1800 18 bmse000037 1 H18 H 2.0000 -2.5600 19 bmse000037 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C5 C1 BMRB bmse000037 1 C4 C2 BMRB bmse000037 1 O9 O3 BMRB bmse000037 1 C3 C4 BMRB bmse000037 1 O7 O5 BMRB bmse000037 1 C1 C6 BMRB bmse000037 1 C2 C7 BMRB bmse000037 1 O10 O8 BMRB bmse000037 1 N6 N9 BMRB bmse000037 1 O8 O10 BMRB bmse000037 1 H15 H11 BMRB bmse000037 1 H11 H12 BMRB bmse000037 1 H12 H13 BMRB bmse000037 1 H13 H14 BMRB bmse000037 1 H14 H15 BMRB bmse000037 1 H19 H16 BMRB bmse000037 1 H16 H17 BMRB bmse000037 1 H17 H18 BMRB bmse000037 1 H18 H19 BMRB bmse000037 1 C5 C5 ALATIS bmse000037 1 C4 C4 ALATIS bmse000037 1 O9 O9 ALATIS bmse000037 1 C3 C3 ALATIS bmse000037 1 O7 O7 ALATIS bmse000037 1 C1 C1 ALATIS bmse000037 1 C2 C2 ALATIS bmse000037 1 O10 O10 ALATIS bmse000037 1 N6 N6 ALATIS bmse000037 1 O8 O8 ALATIS bmse000037 1 H15 H15 ALATIS bmse000037 1 H11 H11 ALATIS bmse000037 1 H12 H12 ALATIS bmse000037 1 H13 H13 ALATIS bmse000037 1 H14 H14 ALATIS bmse000037 1 H19 H19 ALATIS bmse000037 1 H16 H16 ALATIS bmse000037 1 H17 H17 ALATIS bmse000037 1 H18 H18 ALATIS bmse000037 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 DOUB C5 O9 bmse000037 1 2 covalent SING C5 C3 bmse000037 1 3 covalent SING C5 O10 bmse000037 1 4 covalent DOUB C4 O7 bmse000037 1 5 covalent SING C4 C2 bmse000037 1 6 covalent SING C4 O8 bmse000037 1 7 covalent SING C3 C1 bmse000037 1 8 covalent SING C3 N6 bmse000037 1 9 covalent SING C3 H15 bmse000037 1 10 covalent SING C1 C2 bmse000037 1 11 covalent SING C1 H11 bmse000037 1 12 covalent SING C1 H12 bmse000037 1 13 covalent SING C2 H13 bmse000037 1 14 covalent SING C2 H14 bmse000037 1 15 covalent SING O10 H19 bmse000037 1 16 covalent SING N6 H16 bmse000037 1 17 covalent SING N6 H17 bmse000037 1 18 covalent SING O8 H18 bmse000037 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 85164885 sid 'L-Glutamic acid' 'matching entry' bmse000037 1 no PubChem 148794 sid 'L-Glutamic acid' 'matching entry' bmse000037 1 no PubChem 3596 sid 'L-Glutamic acid' 'matching entry' bmse000037 1 no PubChem 611 cid 'L-Glutamic acid' 'matching entry' bmse000037 1 no PubChem 33032 cid 'L-Glutamic acid' 'matching entry' bmse000037 1 no KEGG C00302 'compound ID' 'L-Glutamic acid' 'matching entry' bmse000037 1 no 'CAS Registry' 10549-13-0 'registry number' 'L-Glutamic acid' 'matching entry' bmse000037 1 no 'CAS Registry' 138-15-8 'registry number' 'L-Glutamic acid' 'matching entry' bmse000037 1 no 'CAS Registry' 138-16-9 'registry number' 'L-Glutamic acid' 'matching entry' bmse000037 1 no 'CAS Registry' 16690-92-9 'registry number' 'L-Glutamic acid' 'matching entry' bmse000037 1 no 'CAS Registry' 19238-49-4 'registry number' 'L-Glutamic acid' 'matching entry' bmse000037 1 no 'CAS Registry' 19473-49-5 'registry number' 'L-Glutamic acid' 'matching entry' bmse000037 1 no 'CAS Registry' 24595-14-0 'registry number' 'L-Glutamic acid' 'matching entry' bmse000037 1 no 'CAS Registry' 55695-80-2 'registry number' 'L-Glutamic acid' 'matching entry' bmse000037 1 no 'CAS Registry' 56-86-0 'registry number' 'L-Glutamic acid' 'matching entry' bmse000037 1 no 'CAS Registry' 6899-05-4 'registry number' 'L-Glutamic acid' 'matching entry' bmse000037 1 no 'CAS Registry' 7558-63-6 'registry number' 'L-Glutamic acid' 'matching entry' bmse000037 1 no CHEBI 18237 ? 'L-Glutamic acid' 'matching entry' bmse000037 1 no CCRIS 7314 ? 'L-Glutamic acid' 'matching entry' bmse000037 1 no 'FEMA No.' 3285 ? 'L-Glutamic acid' 'matching entry' bmse000037 1 no NSC 143503 ? 'L-Glutamic acid' 'matching entry' bmse000037 1 no EINECS 200-293-7 ? 'L-Glutamic acid' 'matching entry' bmse000037 1 no PDB DGL 'Chemical Component' 'L-Glutamic acid' 'matching entry' bmse000037 1 no PDB GGL 'Chemical Component' 'L-Glutamic acid' 'matching entry' bmse000037 1 no PDB GLU 'Chemical Component' 'L-Glutamic acid' 'matching entry' bmse000037 1 no PDB GLU_LFOH 'Chemical Component' 'L-Glutamic acid' 'matching entry' bmse000037 1 no PDB GLU_LFOH_DHE2 'Chemical Component' 'L-Glutamic acid' 'matching entry' bmse000037 1 no PDB GLU_LFZW 'Chemical Component' 'L-Glutamic acid' 'matching entry' bmse000037 1 no PDB GLU_LFZW_DHE2 'Chemical Component' 'L-Glutamic acid' 'matching entry' bmse000037 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 bmse000037 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000037 _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 'L-glutamic acid' 'natural abundance' 1 $L_glutamic_acid Solute saturated mM sigma/aldrich 'L-glutamic acid' bmse000037 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000037 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000037 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000037 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000037 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000037 _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.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Glutamate 'natural abundance' 1 $L_glutamic_acid Solute 0.5 mM Sigma 'l-glutamic acid' g1251 bmse000037 2 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000037 2 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000037 2 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000037 2 5 DSS ? 1 ? Reference 0.0005 % ? ? ? bmse000037 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000037 _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.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Glutamate 'natural abundance' 1 $L_glutamic_acid Solute 2.0 mM Sigma 'l-glutamic acid' g1251 bmse000037 3 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000037 3 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000037 3 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000037 3 5 DSS ? 1 ? Reference 0.002 % ? ? ? bmse000037 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 bmse000037 _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 bmse000037 1 temperature 298 K bmse000037 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000037 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000037 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000037 1 Processing bmse000037 1 'Data analysis' bmse000037 1 'Peak picking' bmse000037 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 bmse000037 _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 bmse000037 _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 bmse000037 _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 bmse000037 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000037 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000037 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000037 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000037 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000037 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000037 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000037 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000037 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000037 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000037 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' bmse000037 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000037 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000037 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000037 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000037 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000037 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000037 1 2 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000037 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000037 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000037 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000037 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000037 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000037 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000037 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000037 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000037 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000037 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000037 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000037 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000037 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000037 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000037 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000037 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000037 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000037 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000037 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000037 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000037 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000037 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000037 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000037 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000037 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000037 1 11 00.png image/png nmr/set04/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000037 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 bmse000037 _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 bmse000037 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000037 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 bmse000037 _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 bmse000037 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000037 1 3 '1D 1H' 1 $sample_1 bmse000037 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000037 1 5 '1D 13C' 1 $sample_1 bmse000037 1 6 '1D DEPT90' 1 $sample_1 bmse000037 1 7 '1D DEPT135' 1 $sample_1 bmse000037 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000037 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000037 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000037 1 11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000037 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 bmse000037 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C5 C 13 177.360 1 C1 bmse000037 1 2 1 1 1 C4 C 13 184.088 1 C2 bmse000037 1 3 1 1 1 C3 C 13 57.357 1 C4 bmse000037 1 4 1 1 1 C1 C 13 29.728 1 C6 bmse000037 1 5 1 1 1 C2 C 13 36.200 1 C7 bmse000037 1 6 1 1 1 H15 H 1 3.747 1 H11 bmse000037 1 7 1 1 1 H11 H 1 2.078 1 H12 bmse000037 1 8 1 1 1 H12 H 1 2.078 1 H13 bmse000037 1 9 1 1 1 H13 H 1 2.339 1 H14 bmse000037 1 10 1 1 1 H14 H 1 2.339 1 H15 bmse000037 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000037 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H, 0.5 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000037 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 bmse000037 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000037 1 2 bmse000037 1 3 bmse000037 1 4 bmse000037 1 5 bmse000037 1 6 bmse000037 1 7 bmse000037 1 8 bmse000037 1 9 bmse000037 1 10 bmse000037 1 11 bmse000037 1 12 bmse000037 1 13 bmse000037 1 14 bmse000037 1 15 bmse000037 1 16 bmse000037 1 17 bmse000037 1 18 bmse000037 1 19 bmse000037 1 20 bmse000037 1 21 bmse000037 1 22 bmse000037 1 23 bmse000037 1 24 bmse000037 1 25 bmse000037 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 1.20 Height bmse000037 1 2 1.36 Height bmse000037 1 3 1.40 Height bmse000037 1 4 1.24 Height bmse000037 1 5 1.35 Height bmse000037 1 6 1.28 Height bmse000037 1 7 2.12 Height bmse000037 1 8 2.06 Height bmse000037 1 9 1.64 Height bmse000037 1 10 1.64 Height bmse000037 1 11 0.28 Height bmse000037 1 12 0.31 Height bmse000037 1 13 0.45 Height bmse000037 1 14 0.51 Height bmse000037 1 15 0.79 Height bmse000037 1 16 0.79 Height bmse000037 1 17 0.99 Height bmse000037 1 18 0.91 Height bmse000037 1 19 0.54 Height bmse000037 1 20 0.93 Height bmse000037 1 21 1.19 Height bmse000037 1 22 1.42 Height bmse000037 1 23 0.95 Height bmse000037 1 24 0.47 Height bmse000037 1 25 0.21 Height bmse000037 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 3.7589 bmse000037 1 2 1 3.7493 bmse000037 1 3 1 3.7446 bmse000037 1 4 1 3.7351 bmse000037 1 5 1 2.3583 bmse000037 1 6 1 2.3505 bmse000037 1 7 1 2.3422 bmse000037 1 8 1 2.3364 bmse000037 1 9 1 2.3266 bmse000037 1 10 1 2.3208 bmse000037 1 11 1 2.1565 bmse000037 1 12 1 2.1470 bmse000037 1 13 1 2.1412 bmse000037 1 14 1 2.1313 bmse000037 1 15 1 2.1269 bmse000037 1 16 1 2.1171 bmse000037 1 17 1 2.1117 bmse000037 1 18 1 2.1020 bmse000037 1 19 1 2.0964 bmse000037 1 20 1 2.0858 bmse000037 1 21 1 2.0712 bmse000037 1 22 1 2.0547 bmse000037 1 23 1 2.0409 bmse000037 1 24 1 2.0249 bmse000037 1 25 1 2.0108 bmse000037 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000037 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000037 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 bmse000037 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000037 2 2 bmse000037 2 3 bmse000037 2 4 bmse000037 2 5 bmse000037 2 6 bmse000037 2 7 bmse000037 2 8 bmse000037 2 9 bmse000037 2 10 bmse000037 2 11 bmse000037 2 12 bmse000037 2 13 bmse000037 2 14 bmse000037 2 15 bmse000037 2 16 bmse000037 2 17 bmse000037 2 18 bmse000037 2 19 bmse000037 2 20 bmse000037 2 21 bmse000037 2 22 bmse000037 2 23 bmse000037 2 24 bmse000037 2 25 bmse000037 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 2.11 Height bmse000037 2 2 2.40 Height bmse000037 2 3 2.47 Height bmse000037 2 4 2.17 Height bmse000037 2 5 2.39 Height bmse000037 2 6 2.28 Height bmse000037 2 7 3.80 Height bmse000037 2 8 3.66 Height bmse000037 2 9 2.90 Height bmse000037 2 10 2.89 Height bmse000037 2 11 0.49 Height bmse000037 2 12 0.55 Height bmse000037 2 13 0.79 Height bmse000037 2 14 0.93 Height bmse000037 2 15 1.39 Height bmse000037 2 16 1.40 Height bmse000037 2 17 1.75 Height bmse000037 2 18 1.62 Height bmse000037 2 19 0.96 Height bmse000037 2 20 1.68 Height bmse000037 2 21 2.11 Height bmse000037 2 22 2.26 Height bmse000037 2 23 1.67 Height bmse000037 2 24 0.83 Height bmse000037 2 25 0.36 Height bmse000037 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 3.7592 bmse000037 2 2 1 3.7496 bmse000037 2 3 1 3.7450 bmse000037 2 4 1 3.7354 bmse000037 2 5 1 2.3583 bmse000037 2 6 1 2.3504 bmse000037 2 7 1 2.3421 bmse000037 2 8 1 2.3364 bmse000037 2 9 1 2.3266 bmse000037 2 10 1 2.3208 bmse000037 2 11 1 2.1566 bmse000037 2 12 1 2.1469 bmse000037 2 13 1 2.1412 bmse000037 2 14 1 2.1312 bmse000037 2 15 1 2.1269 bmse000037 2 16 1 2.1170 bmse000037 2 17 1 2.1117 bmse000037 2 18 1 2.1019 bmse000037 2 19 1 2.0964 bmse000037 2 20 1 2.0859 bmse000037 2 21 1 2.0714 bmse000037 2 22 1 2.0549 bmse000037 2 23 1 2.0410 bmse000037 2 24 1 2.0251 bmse000037 2 25 1 2.0110 bmse000037 2 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000037 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000037 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 bmse000037 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000037 3 2 bmse000037 3 3 bmse000037 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000037 3 2 2 0.5 integration bmse000037 3 3 2 0.5 integration bmse000037 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.747 dd bmse000037 3 2 1 2.339 m bmse000037 3 3 1 2.078 m bmse000037 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 3.747 1 1 1 1 H15 bmse000037 3 2 1 2.339 1 1 1 1 H13 bmse000037 3 2 1 2.339 1 1 1 1 H14 bmse000037 3 3 1 2.078 1 1 1 1 H11 bmse000037 3 3 1 2.078 1 1 1 1 H12 bmse000037 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000037 3 2 bmse000037 3 3 bmse000037 3 4 bmse000037 3 5 bmse000037 3 6 bmse000037 3 7 bmse000037 3 8 bmse000037 3 9 bmse000037 3 10 bmse000037 3 11 bmse000037 3 12 bmse000037 3 13 bmse000037 3 14 bmse000037 3 15 bmse000037 3 16 bmse000037 3 17 bmse000037 3 18 bmse000037 3 19 bmse000037 3 20 bmse000037 3 21 bmse000037 3 22 bmse000037 3 23 bmse000037 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 49266 Height bmse000037 3 2 59466 Height bmse000037 3 3 61312 Height bmse000037 3 4 51793 Height bmse000037 3 5 48773 Height bmse000037 3 6 48766 Height bmse000037 3 7 112491 Height bmse000037 3 8 83975 Height bmse000037 3 9 8601 Height bmse000037 3 10 9751 Height bmse000037 3 11 13878 Height bmse000037 3 12 18177 Height bmse000037 3 13 27333 Height bmse000037 3 14 29212 Height bmse000037 3 15 39346 Height bmse000037 3 16 36539 Height bmse000037 3 17 33132 Height bmse000037 3 18 20536 Height bmse000037 3 19 44501 Height bmse000037 3 20 43380 Height bmse000037 3 21 29560 Height bmse000037 3 22 13588 Height bmse000037 3 23 4299 Height bmse000037 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 3.759 bmse000037 3 2 1 3.747 bmse000037 3 3 1 3.741 bmse000037 3 4 1 3.729 bmse000037 3 5 1 2.359 bmse000037 3 6 1 2.354 bmse000037 3 7 1 2.338 bmse000037 3 8 1 2.319 bmse000037 3 9 1 2.163 bmse000037 3 10 1 2.150 bmse000037 3 11 1 2.144 bmse000037 3 12 1 2.132 bmse000037 3 13 1 2.127 bmse000037 3 14 1 2.114 bmse000037 3 15 1 2.108 bmse000037 3 16 1 2.095 bmse000037 3 17 1 2.087 bmse000037 3 18 1 2.076 bmse000037 3 19 1 2.069 bmse000037 3 20 1 2.049 bmse000037 3 21 1 2.030 bmse000037 3 22 1 2.012 bmse000037 3 23 1 1.994 bmse000037 3 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000037 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000037 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 bmse000037 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000037 4 2 bmse000037 4 3 bmse000037 4 4 bmse000037 4 5 bmse000037 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 184.088 bmse000037 4 2 1 177.360 bmse000037 4 3 1 57.357 bmse000037 4 4 1 36.200 bmse000037 4 5 1 29.728 bmse000037 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 1 184.088 1 1 1 1 C4 bmse000037 4 2 1 177.360 1 1 1 1 C5 bmse000037 4 3 1 57.357 1 1 1 1 C3 bmse000037 4 4 1 36.200 1 1 1 1 C2 bmse000037 4 5 1 29.728 1 1 1 1 C1 bmse000037 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000037 4 2 bmse000037 4 3 bmse000037 4 4 bmse000037 4 5 bmse000037 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 17765570 Height bmse000037 4 2 14479151 Height bmse000037 4 3 77029680 Height bmse000037 4 4 82221488 Height bmse000037 4 5 77293960 Height bmse000037 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 184.057 bmse000037 4 2 1 177.310 bmse000037 4 3 1 57.350 bmse000037 4 4 1 36.192 bmse000037 4 5 1 29.688 bmse000037 4 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000037 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000037 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 bmse000037 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000037 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 57.355 bmse000037 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 57.355 1 1 1 1 C3 bmse000037 5 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000037 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000037 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000037 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000037 6 2 bmse000037 6 3 bmse000037 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 57.358 positive bmse000037 6 2 1 36.200 negative bmse000037 6 3 1 29.727 negative bmse000037 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 57.358 1 1 1 1 C3 bmse000037 6 2 1 36.200 1 1 1 1 C2 bmse000037 6 3 1 29.727 1 1 1 1 C1 bmse000037 6 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000037 _Spectral_peak_list.ID 7 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000037 7 2 C 13 'Full C' 18854.049891114 bmse000037 7 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000037 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000037 7 2 bmse000037 7 3 bmse000037 7 4 bmse000037 7 5 bmse000037 7 6 bmse000037 7 7 bmse000037 7 8 bmse000037 7 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.749 1JCH bmse000037 7 1 2 57.361 1JCH bmse000037 7 2 1 2.340 1JCH bmse000037 7 2 2 36.194 1JCH bmse000037 7 3 1 2.111 1JCH bmse000037 7 3 2 29.743 1JCH bmse000037 7 4 1 2.056 1JCH bmse000037 7 4 2 29.720 1JCH bmse000037 7 5 1 2.342 LR bmse000037 7 5 2 29.760 LR bmse000037 7 6 1 3.773 LR bmse000037 7 6 2 29.709 LR bmse000037 7 7 1 2.112 LR bmse000037 7 7 2 36.192 LR bmse000037 7 8 1 2.055 LR bmse000037 7 8 2 36.192 LR bmse000037 7 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.749 1 1 1 1 H15 bmse000037 7 1 2 57.361 1 1 1 1 C3 bmse000037 7 2 1 2.340 1 1 1 1 H13 bmse000037 7 2 1 2.340 1 1 1 1 H14 bmse000037 7 2 2 36.194 1 1 1 1 C2 bmse000037 7 3 1 2.111 1 1 1 1 H11 bmse000037 7 3 1 2.111 1 1 1 1 H12 bmse000037 7 3 2 29.743 1 1 1 1 C1 bmse000037 7 4 1 2.056 1 1 1 1 H11 bmse000037 7 4 1 2.056 1 1 1 1 H12 bmse000037 7 4 2 29.720 1 1 1 1 C1 bmse000037 7 5 1 2.342 1 1 1 1 H13 bmse000037 7 5 1 2.342 1 1 1 1 H14 bmse000037 7 5 2 29.760 1 1 1 1 C1 bmse000037 7 6 1 3.773 1 1 1 1 H15 bmse000037 7 6 2 29.709 1 1 1 1 C1 bmse000037 7 7 1 2.112 1 1 1 1 H11 bmse000037 7 7 1 2.112 1 1 1 1 H12 bmse000037 7 7 2 36.192 1 1 1 1 C2 bmse000037 7 8 1 2.055 1 1 1 1 H11 bmse000037 7 8 1 2.055 1 1 1 1 H12 bmse000037 7 8 2 36.192 1 1 1 1 C2 bmse000037 7 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000037 _Spectral_peak_list.ID 8 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 9 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000037 8 2 C 13 'Full C' 29664.5950108848 bmse000037 8 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000037 8 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000037 8 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.747 LR bmse000037 8 1 2 177.46 LR bmse000037 8 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.747 1 1 1 1 H15 bmse000037 8 1 2 177.46 1 1 1 1 C5 bmse000037 8 stop_ save_