data_bmse000044 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000044 _Entry.Title L_methionine _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/BMSE000044 _Entry.BMRB_internal_directory_name L_methionine 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. ? bmse000044 2 Mark Anderson M. E. bmse000044 3 John Markley J. L. bmse000044 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 bmse000044 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000044 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 5 bmse000044 '1H chemical shifts' 10 bmse000044 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' bmse000044 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000044 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000044 4 . . 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000044 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000044 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000044 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000044 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000044 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000044 10 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000044 11 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000044 12 . . 2010-11-30 2006-02-23 update BMRB 'Added 2 PDB IDs to Chem_comp_db_link' bmse000044 13 . . 2010-12-21 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000044 14 . . 2010-12-21 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000044 15 . . 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000044 16 . . 2011-02-10 2006-02-23 update BMRB 'Reprocessed assignments for new data' bmse000044 17 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000044 18 . . 2011-07-07 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000044 19 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000044 20 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from L-methionine for database consistency' bmse000044 21 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000044 22 . . 2012-07-16 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000044 23 . . 2012-07-16 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000044 24 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000044 25 . . 2012-07-26 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000044 26 . . 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000044 27 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164892 to database loop' bmse000044 28 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000044 29 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000044 30 . . 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000044 31 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000044 32 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000044 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000044 _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. bmse000044 1 2 T. Barrett T. ? bmse000044 1 3 D. Benson D. A. bmse000044 1 4 S. Bryant S. H. bmse000044 1 5 K. Canese K. ? bmse000044 1 6 V. Chetvenin V. ? bmse000044 1 7 D. Church D. M. bmse000044 1 8 M. DiCuccio M. ? bmse000044 1 9 R. Edgar R. ? bmse000044 1 10 S. Federhen S. ? bmse000044 1 11 L. Geer L. Y. bmse000044 1 12 W. Helmberg W. ? bmse000044 1 13 Y. Kapustin Y. ? bmse000044 1 14 D. Kenton D. L. bmse000044 1 15 O. Khovayko O. ? bmse000044 1 16 D. Lipman D. J. bmse000044 1 17 T. Madden T. L. bmse000044 1 18 D. Maglott D. R. bmse000044 1 19 J. Ostell J. ? bmse000044 1 20 K. Pruitt K. D. bmse000044 1 21 G. Schuler G. D. bmse000044 1 22 L. Schriml L. M. bmse000044 1 23 E. Sequeira E. ? bmse000044 1 24 S. Sherry S. T. bmse000044 1 25 K. Sirotkin K. ? bmse000044 1 26 A. Souvorov A. ? bmse000044 1 27 G. Starchenko G. ? bmse000044 1 28 T. Suzek T. O. bmse000044 1 29 R. Tatusov R. ? bmse000044 1 30 T. Tatusova T. A. bmse000044 1 31 L. Bagner L. ? bmse000044 1 32 E. Yaschenko E. ? bmse000044 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000044 _Assembly.ID 1 _Assembly.Name L-Methionine _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_methionine 1 $L_methionine yes native no no bmse000044 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L_methionine _Entity.Sf_category entity _Entity.Sf_framecode L_methionine _Entity.Entry_ID bmse000044 _Entity.ID 1 _Entity.Name L-methionine _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 bmse000044 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 bmse000044 _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_methionine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000044 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 bmse000044 _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_methionine 'chemical synthesis' bmse000044 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 bmse000044 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name L-Methionine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O2 S' _Chem_comp.Formula_weight 149.2113400000 _Chem_comp.Formula_mono_iso_wt_nat 149.051049293 _Chem_comp.Formula_mono_iso_wt_13C 154.067823481 _Chem_comp.Formula_mono_iso_wt_15N 150.048084186 _Chem_comp.Formula_mono_iso_wt_13C_15N 155.0648583747 _Chem_comp.Image_file_name bmse000044.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000044.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 Cymethion synonym bmse000044 1 'Metionina [DCIT]' synonym bmse000044 1 Liquimeth synonym bmse000044 1 '2-Amino-4-(methylthio)butyric acid, (S)-' synonym bmse000044 1 Neo-methidin synonym bmse000044 1 MET synonym bmse000044 1 'METHIONINE, L-' synonym bmse000044 1 'Methionine (VAN)' synonym bmse000044 1 'L-alpha-Amino-gamma-methylthiobutyric acid' synonym bmse000044 1 S-Methionine synonym bmse000044 1 'Methioninum [INN-Latin]' synonym bmse000044 1 'Toxin WAR (Bacillus thuringiensis strain PS205C)' synonym bmse000044 1 'L-alpha-Amino-gamma-methylmercaptobutyric acid' synonym bmse000044 1 Methionine synonym bmse000044 1 L-(-)-Methionine synonym bmse000044 1 '(S)-2-Amino-4-(methylthio)butanoic acid' synonym bmse000044 1 '2-Amino-4-methylthiobutanoic acid (S)-' synonym bmse000044 1 'L-2-Amino-4methylthiobutyric acid' synonym bmse000044 1 Methilanin synonym bmse000044 1 'L-Homocysteine, S-methyl-' synonym bmse000044 1 (L)-Methionine synonym bmse000044 1 h-Met-h synonym bmse000044 1 'Butanoic acid, 2-amino-4-(methylthio)-, (S)-' synonym bmse000044 1 'L-gamma-Methylthio-alpha-aminobutyric acid' synonym bmse000044 1 L-Methioninum synonym bmse000044 1 'L(-)-Amino-gamma-methylthiobutyric acid' synonym bmse000044 1 L-Methionine synonym bmse000044 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/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHI na na bmse000044 1 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHI ALATIS 3.003 bmse000044 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 '(2S)-2-amino-4-methylsulfanyl-butanoic acid' IUPAC bmse000044 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric CSCC[C@@H](C(=O)O)N bmse000044 1 canonical CSCCC(C(=O)O)N bmse000044 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 N6 N 2.8660 1.2500 1 bmse000044 1 C4 C 3.7321 0.7500 2 bmse000044 1 C5 C 4.5981 1.2500 3 bmse000044 1 O7 O 4.5981 2.2500 4 bmse000044 1 C2 C 3.7321 -0.2500 5 bmse000044 1 C3 C 2.8660 -0.7500 6 bmse000044 1 S9 S 2.8660 -1.7500 7 bmse000044 1 C1 C 2.0000 -2.2500 8 bmse000044 1 O8 O 5.4641 0.7500 9 bmse000044 1 H18 H 2.3291 0.9400 10 bmse000044 1 H19 H 2.8660 1.8700 11 bmse000044 1 H17 H 3.7321 1.3700 12 bmse000044 1 H13 H 3.9441 -0.8326 13 bmse000044 1 H14 H 4.3426 -0.1423 14 bmse000044 1 H15 H 2.6540 -0.1674 15 bmse000044 1 H16 H 2.2554 -0.8577 16 bmse000044 1 H10 H 1.6900 -1.7131 17 bmse000044 1 H12 H 1.4631 -2.5600 18 bmse000044 1 H11 H 2.3100 -2.7869 19 bmse000044 1 H20 H 6.0010 1.0600 20 bmse000044 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N6 N1 BMRB bmse000044 1 C4 C2 BMRB bmse000044 1 C5 C3 BMRB bmse000044 1 O7 O4 BMRB bmse000044 1 C2 C5 BMRB bmse000044 1 C3 C6 BMRB bmse000044 1 S9 S7 BMRB bmse000044 1 C1 C8 BMRB bmse000044 1 O8 O9 BMRB bmse000044 1 H18 H10 BMRB bmse000044 1 H19 H11 BMRB bmse000044 1 H17 H12 BMRB bmse000044 1 H13 H13 BMRB bmse000044 1 H14 H14 BMRB bmse000044 1 H15 H15 BMRB bmse000044 1 H16 H16 BMRB bmse000044 1 H10 H17 BMRB bmse000044 1 H12 H18 BMRB bmse000044 1 H11 H19 BMRB bmse000044 1 H20 H20 BMRB bmse000044 1 N6 N6 ALATIS bmse000044 1 C4 C4 ALATIS bmse000044 1 C5 C5 ALATIS bmse000044 1 O7 O7 ALATIS bmse000044 1 C2 C2 ALATIS bmse000044 1 C3 C3 ALATIS bmse000044 1 S9 S9 ALATIS bmse000044 1 C1 C1 ALATIS bmse000044 1 O8 O8 ALATIS bmse000044 1 H18 H18 ALATIS bmse000044 1 H19 H19 ALATIS bmse000044 1 H17 H17 ALATIS bmse000044 1 H13 H13 ALATIS bmse000044 1 H14 H14 ALATIS bmse000044 1 H15 H15 ALATIS bmse000044 1 H16 H16 ALATIS bmse000044 1 H10 H10 ALATIS bmse000044 1 H12 H12 ALATIS bmse000044 1 H11 H11 ALATIS bmse000044 1 H20 H20 ALATIS bmse000044 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 C4 N6 bmse000044 1 2 covalent SING N6 H18 bmse000044 1 3 covalent SING N6 H19 bmse000044 1 4 covalent SING C4 C5 bmse000044 1 5 covalent SING C4 C2 bmse000044 1 6 covalent SING C4 H17 bmse000044 1 7 covalent DOUB C5 O7 bmse000044 1 8 covalent SING C5 O8 bmse000044 1 9 covalent SING C2 C3 bmse000044 1 10 covalent SING C2 H13 bmse000044 1 11 covalent SING C2 H14 bmse000044 1 12 covalent SING C3 S9 bmse000044 1 13 covalent SING C3 H15 bmse000044 1 14 covalent SING C3 H16 bmse000044 1 15 covalent SING S9 C1 bmse000044 1 16 covalent SING C1 H10 bmse000044 1 17 covalent SING C1 H12 bmse000044 1 18 covalent SING C1 H11 bmse000044 1 19 covalent SING O8 H20 bmse000044 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 85164892 sid L-Methionine 'matching entry' bmse000044 1 no PubChem 149032 sid L-Methionine 'matching entry' bmse000044 1 no PubChem 6137 cid L-Methionine 'matching entry' bmse000044 1 no PubChem 3373 sid L-Methionine 'matching entry' bmse000044 1 no KEGG C00073 'compound ID' L-Methionine 'matching entry' bmse000044 1 no 'CAS Registry' 24425-78-3 'registry number' L-Methionine 'matching entry' bmse000044 1 no 'CAS Registry' 63-68-3 'registry number' L-Methionine 'matching entry' bmse000044 1 no 'CAS Registry' 7005-18-7 'registry number' L-Methionine 'matching entry' bmse000044 1 no CHEBI 16643 ? L-Methionine 'matching entry' bmse000044 1 no NSC 22946 ? L-Methionine 'matching entry' bmse000044 1 no EINECS 200-562-9 ? L-Methionine 'matching entry' bmse000044 1 no CCRIS 5536 ? L-Methionine 'matching entry' bmse000044 1 no HSDB 4317 ? L-Methionine 'matching entry' bmse000044 1 no CCRIS 5528 ? L-Methionine 'matching entry' bmse000044 1 no PDB MET 'Chemical Component' L-Methionine 'matching entry' bmse000044 1 no PDB MET_LFOH 'Chemical Component' L-Methionine 'matching entry' bmse000044 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 bmse000044 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000044 _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-Methionine 'natural abundance' 1 $L_methionine Solute 100 mM sigma/aldrich L-Methionine bmse000044 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000044 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000044 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000044 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000044 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000044 _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 L-Methionine 'natural abundance' 1 $L_methionine Solute 0.5 mM sigma/aldrich L-Methionine bmse000044 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000044 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000044 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000044 2 5 DSS ? ? ? Reference 2.5 uM ? ? bmse000044 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000044 _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 L-Methionine 'natural abundance' 1 $L_methionine Solute 2.0 mM sigma/aldrich L-Methionine bmse000044 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000044 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000044 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000044 3 5 DSS ? ? ? Reference 10 uM ? ? bmse000044 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 bmse000044 _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 bmse000044 1 temperature 298 K bmse000044 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000044 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000044 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000044 1 Processing bmse000044 1 'Data analysis' bmse000044 1 'Peak picking' bmse000044 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 bmse000044 _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 bmse000044 _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 bmse000044 _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 bmse000044 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000044 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000044 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000044 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000044 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000044 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000044 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000044 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000044 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000044 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000044 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' bmse000044 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000044 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000044 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000044 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000044 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000044 1 3 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000044 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000044 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000044 1 3 bmse000044_1h.txt text/plain nmr/set01/reansitions/1H 'TopSpin Peak list' bmse000044 1 4 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000044 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000044 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000044 1 5 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000044 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000044 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000044 1 5 bmse000044_13c.txt text/plain nmr/set01/reansitions/13C 'TopSpin Peak list' bmse000044 1 6 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000044 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000044 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000044 1 7 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000044 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000044 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000044 1 8 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000044 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000044 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000044 1 9 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000044 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000044 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000044 1 10 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000044 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000044 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000044 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000044 1 11 00.jpg image/jpeg nmr/set04/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000044 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 bmse000044 _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 bmse000044 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000044 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 bmse000044 _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 bmse000044 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000044 1 3 '1D 1H' 1 $sample_1 bmse000044 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000044 1 5 '1D 13C' 1 $sample_1 bmse000044 1 6 '1D DEPT90' 1 $sample_1 bmse000044 1 7 '1D DEPT135' 1 $sample_1 bmse000044 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000044 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000044 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000044 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 bmse000044 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 C4 C 13 56.584 1 C2 bmse000044 1 2 1 1 1 C5 C 13 177.093 1 C3 bmse000044 1 3 1 1 1 C2 C 13 32.395 1 C5 bmse000044 1 4 1 1 1 C3 C 13 31.513 1 C6 bmse000044 1 5 1 1 1 C1 C 13 16.636 1 C8 bmse000044 1 6 1 1 1 H17 H 1 3.850 1 H12 bmse000044 1 7 1 1 1 H13 H 1 2.183 4 H13 bmse000044 1 8 1 1 1 H13 H 1 2.122 4 H13 bmse000044 1 9 1 1 1 H14 H 1 2.183 4 H14 bmse000044 1 10 1 1 1 H14 H 1 2.122 4 H14 bmse000044 1 11 1 1 1 H15 H 1 2.629 1 H15 bmse000044 1 12 1 1 1 H16 H 1 2.629 1 H16 bmse000044 1 13 1 1 1 H10 H 1 2.122 4 H17 bmse000044 1 14 1 1 1 H12 H 1 2.122 4 H18 bmse000044 1 15 1 1 1 H11 H 1 2.122 4 H19 bmse000044 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 7 bmse000044 1 1 9 bmse000044 1 2 8 bmse000044 1 2 10 bmse000044 1 2 13 bmse000044 1 2 14 bmse000044 1 2 15 bmse000044 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 bmse000044 _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 bmse000044 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 bmse000044 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000044 1 2 bmse000044 1 3 bmse000044 1 4 bmse000044 1 5 bmse000044 1 6 bmse000044 1 7 bmse000044 1 8 bmse000044 1 9 bmse000044 1 10 bmse000044 1 11 bmse000044 1 12 bmse000044 1 13 bmse000044 1 14 bmse000044 1 15 bmse000044 1 16 bmse000044 1 17 bmse000044 1 18 bmse000044 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 0.13 Height bmse000044 1 2 0.19 Height bmse000044 1 3 0.16 Height bmse000044 1 4 0.63 Height bmse000044 1 5 1.27 Height bmse000044 1 6 0.71 Height bmse000044 1 7 0.11 Height bmse000044 1 8 0.16 Height bmse000044 1 9 0.17 Height bmse000044 1 10 0.19 Height bmse000044 1 11 0.15 Height bmse000044 1 12 4.31 Height bmse000044 1 13 0.14 Height bmse000044 1 14 0.19 Height bmse000044 1 15 0.14 Height bmse000044 1 16 0.18 Height bmse000044 1 17 0.12 Height bmse000044 1 18 0.14 Height bmse000044 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 3.8052 bmse000044 1 2 1 3.7955 bmse000044 1 3 1 3.7856 bmse000044 1 4 1 2.6325 bmse000044 1 5 1 2.6173 bmse000044 1 6 1 2.6022 bmse000044 1 7 1 2.1724 bmse000044 1 8 1 2.1567 bmse000044 1 9 1 2.1519 bmse000044 1 10 1 2.1464 bmse000044 1 11 1 2.1360 bmse000044 1 12 1 2.1168 bmse000044 1 13 1 2.1031 bmse000044 1 14 1 2.0939 bmse000044 1 15 1 2.0887 bmse000044 1 16 1 2.0808 bmse000044 1 17 1 2.0657 bmse000044 1 18 1 2.0517 bmse000044 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 bmse000044 _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 bmse000044 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 bmse000044 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000044 2 2 bmse000044 2 3 bmse000044 2 4 bmse000044 2 5 bmse000044 2 6 bmse000044 2 7 bmse000044 2 8 bmse000044 2 9 bmse000044 2 10 bmse000044 2 11 bmse000044 2 12 bmse000044 2 13 bmse000044 2 14 bmse000044 2 15 bmse000044 2 16 bmse000044 2 17 bmse000044 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 0.28 Height bmse000044 2 2 0.38 Height bmse000044 2 3 0.30 Height bmse000044 2 4 0.17 Height bmse000044 2 5 0.20 Height bmse000044 2 6 0.88 Height bmse000044 2 7 1.72 Height bmse000044 2 8 1.02 Height bmse000044 2 9 0.11 Height bmse000044 2 10 0.20 Height bmse000044 2 11 0.26 Height bmse000044 2 12 0.24 Height bmse000044 2 13 6.96 Height bmse000044 2 14 0.32 Height bmse000044 2 15 0.34 Height bmse000044 2 16 0.24 Height bmse000044 2 17 0.14 Height bmse000044 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 3.8019 bmse000044 2 2 1 3.7918 bmse000044 2 3 1 3.7881 bmse000044 2 4 1 3.7817 bmse000044 2 5 1 3.7774 bmse000044 2 6 1 2.6324 bmse000044 2 7 1 2.6169 bmse000044 2 8 1 2.6020 bmse000044 2 9 1 2.1785 bmse000044 2 10 1 2.1660 bmse000044 2 11 1 2.1503 bmse000044 2 12 1 2.1381 bmse000044 2 13 1 2.1168 bmse000044 2 14 1 2.0998 bmse000044 2 15 1 2.0852 bmse000044 2 16 1 2.0696 bmse000044 2 17 1 2.0554 bmse000044 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 bmse000044 _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 bmse000044 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 bmse000044 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000044 3 2 bmse000044 3 3 bmse000044 3 4 bmse000044 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 bmse000044 3 2 2 0.5 integration bmse000044 3 3 1 0.5 integration bmse000044 3 4 3.5 ? integration bmse000044 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 3.850 t bmse000044 3 2 1 2.629 t bmse000044 3 3 1 2.184 m bmse000044 3 4 1 2.122 m bmse000044 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 3.850 1 1 1 1 H17 bmse000044 3 2 1 2.629 1 1 1 1 H15 bmse000044 3 2 1 2.629 1 1 1 1 H16 bmse000044 3 3 1 2.184 1 1 1 1 H13 bmse000044 3 3 1 2.184 1 1 1 1 H14 bmse000044 3 4 1 2.122 1 1 1 1 H13 bmse000044 3 4 1 2.122 1 1 1 1 H14 bmse000044 3 4 1 2.122 1 1 1 1 H10 bmse000044 3 4 1 2.122 1 1 1 1 H12 bmse000044 3 4 1 2.122 1 1 1 1 H11 bmse000044 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000044 3 2 bmse000044 3 3 bmse000044 3 4 bmse000044 3 5 bmse000044 3 6 bmse000044 3 7 bmse000044 3 8 bmse000044 3 9 bmse000044 3 10 bmse000044 3 11 bmse000044 3 12 bmse000044 3 13 bmse000044 3 14 bmse000044 3 15 bmse000044 3 16 bmse000044 3 17 bmse000044 3 18 bmse000044 3 19 bmse000044 3 20 bmse000044 3 21 bmse000044 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 26982192 Height bmse000044 3 2 35110524 Height bmse000044 3 3 37430548 Height bmse000044 3 4 28549878 Height bmse000044 3 5 71789312 Height bmse000044 3 6 146590848 Height bmse000044 3 7 83348144 Height bmse000044 3 8 7154804 Height bmse000044 3 9 9418210 Height bmse000044 3 10 13476429 Height bmse000044 3 11 24292768 Height bmse000044 3 12 33895140 Height bmse000044 3 13 30669220 Height bmse000044 3 14 20348336 Height bmse000044 3 15 15652722 Height bmse000044 3 16 17787372 Height bmse000044 3 17 49152496 Height bmse000044 3 18 426883936 Height bmse000044 3 19 35989304 Height bmse000044 3 20 19812322 Height bmse000044 3 21 6315942 Height bmse000044 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 3.862 bmse000044 3 2 1 3.850 bmse000044 3 3 1 3.848 bmse000044 3 4 1 3.837 bmse000044 3 5 1 2.643 bmse000044 3 6 1 2.628 bmse000044 3 7 1 2.613 bmse000044 3 8 1 2.225 bmse000044 3 9 1 2.214 bmse000044 3 10 1 2.209 bmse000044 3 11 1 2.196 bmse000044 3 12 1 2.180 bmse000044 3 13 1 2.170 bmse000044 3 14 1 2.165 bmse000044 3 15 1 2.154 bmse000044 3 16 1 2.147 bmse000044 3 17 1 2.132 bmse000044 3 18 1 2.121 bmse000044 3 19 1 2.102 bmse000044 3 20 1 2.088 bmse000044 3 21 1 2.074 bmse000044 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 bmse000044 _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 bmse000044 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 bmse000044 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000044 4 2 bmse000044 4 3 bmse000044 4 4 bmse000044 4 5 bmse000044 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 1 177.093 bmse000044 4 2 1 56.584 bmse000044 4 3 1 32.395 bmse000044 4 4 1 31.513 bmse000044 4 5 1 16.636 bmse000044 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 1 177.093 1 1 1 1 C5 bmse000044 4 2 1 56.584 1 1 1 1 C4 bmse000044 4 3 1 32.395 1 1 1 1 C2 bmse000044 4 4 1 31.513 1 1 1 1 C3 bmse000044 4 5 1 16.636 1 1 1 1 C1 bmse000044 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000044 4 2 bmse000044 4 3 bmse000044 4 4 bmse000044 4 5 bmse000044 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 135233216 Height bmse000044 4 2 271764352 Height bmse000044 4 3 294593216 Height bmse000044 4 4 291811232 Height bmse000044 4 5 307339424 Height bmse000044 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 1 177.117 bmse000044 4 2 1 56.604 bmse000044 4 3 1 32.414 bmse000044 4 4 1 31.531 bmse000044 4 5 1 16.655 bmse000044 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 bmse000044 _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 bmse000044 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 bmse000044 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000044 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 56.584 bmse000044 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 56.584 1 1 1 1 C4 bmse000044 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 bmse000044 _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 bmse000044 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 bmse000044 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000044 6 2 bmse000044 6 3 bmse000044 6 4 bmse000044 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 56.582 positive bmse000044 6 2 1 32.392 negative bmse000044 6 3 1 31.509 negative bmse000044 6 4 1 16.635 positive bmse000044 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 56.582 1 1 1 1 C4 bmse000044 6 2 1 32.392 1 1 1 1 C2 bmse000044 6 3 1 31.509 1 1 1 1 C3 bmse000044 6 4 1 16.635 1 1 1 1 C1 bmse000044 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 bmse000044 _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 bmse000044 7 2 C 13 'Full C' 18854.049891114 bmse000044 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 bmse000044 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000044 7 2 bmse000044 7 3 bmse000044 7 4 bmse000044 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 3.847 1JCH bmse000044 7 1 2 56.578 1JCH bmse000044 7 2 1 2.185 1JCH bmse000044 7 2 2 32.426 1JCH bmse000044 7 3 1 2.634 1JCH bmse000044 7 3 2 31.489 1JCH bmse000044 7 4 1 2.118 1JCH bmse000044 7 4 2 16.702 1JCH bmse000044 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 3.847 1 1 1 1 H17 bmse000044 7 1 2 56.578 1 1 1 1 C4 bmse000044 7 2 1 2.185 1 1 1 1 H13 bmse000044 7 2 1 2.185 1 1 1 1 H14 bmse000044 7 2 2 32.426 1 1 1 1 C2 bmse000044 7 3 1 2.634 1 1 1 1 H15 bmse000044 7 3 1 2.634 1 1 1 1 H16 bmse000044 7 3 2 31.489 1 1 1 1 C3 bmse000044 7 4 1 2.118 1 1 1 1 H10 bmse000044 7 4 1 2.118 1 1 1 1 H12 bmse000044 7 4 1 2.118 1 1 1 1 H11 bmse000044 7 4 2 16.702 1 1 1 1 C1 bmse000044 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 bmse000044 _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 bmse000044 8 2 C 13 'Full C' 29664.5950108848 bmse000044 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 bmse000044 8 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000044 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 2.135 LR bmse000044 8 1 2 176.948 LR bmse000044 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 2.135 1 1 1 1 H13 bmse000044 8 1 1 2.135 1 1 1 1 H14 bmse000044 8 1 2 176.948 1 1 1 1 C1 bmse000044 8 stop_ save_