data_bmse000051 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000051 _Entry.Title L_tyrosine _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/BMSE000051 _Entry.BMRB_internal_directory_name L_tyrosine 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. ? bmse000051 2 Mark Anderson M. E. bmse000051 3 John Markley J. L. bmse000051 4 Melanie Ulrich M. E. bmse000051 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 bmse000051 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000051 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000051 '1H chemical shifts' 9 bmse000051 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000051 2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000051 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000051 4 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000051 5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000051 6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000051 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000051 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000051 9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000051 10 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000051 11 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000051 12 2010-11-30 2006-02-23 update BMRB 'Added 5 PDB IDs to Chem_comp_db_link' bmse000051 13 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000051 14 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000051 15 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000051 16 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000051 17 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000051 18 2011-09-29 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000051 19 2011-09-29 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000051 20 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from L-tyrosine for database consistency' bmse000051 21 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000051 22 2011-12-15 2006-02-23 update BMRB 'removed existing spectral peaks' bmse000051 23 2011-12-15 2006-02-23 update BMRB 'Updating or adding transitions and assignments - again' bmse000051 24 2012-07-19 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000051 25 2012-07-19 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000051 26 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000051 27 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000051 28 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164899 to database loop' bmse000051 29 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000051 30 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000051 31 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000051 32 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000051 33 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000051 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000051 _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. bmse000051 1 2 T. Barrett T. ? bmse000051 1 3 D. Benson D. A. bmse000051 1 4 S. Bryant S. H. bmse000051 1 5 K. Canese K. ? bmse000051 1 6 V. Chetvenin V. ? bmse000051 1 7 D. Church D. M. bmse000051 1 8 M. DiCuccio M. ? bmse000051 1 9 R. Edgar R. ? bmse000051 1 10 S. Federhen S. ? bmse000051 1 11 L. Geer L. Y. bmse000051 1 12 W. Helmberg W. ? bmse000051 1 13 Y. Kapustin Y. ? bmse000051 1 14 D. Kenton D. L. bmse000051 1 15 O. Khovayko O. ? bmse000051 1 16 D. Lipman D. J. bmse000051 1 17 T. Madden T. L. bmse000051 1 18 D. Maglott D. R. bmse000051 1 19 J. Ostell J. ? bmse000051 1 20 K. Pruitt K. D. bmse000051 1 21 G. Schuler G. D. bmse000051 1 22 L. Schriml L. M. bmse000051 1 23 E. Sequeira E. ? bmse000051 1 24 S. Sherry S. T. bmse000051 1 25 K. Sirotkin K. ? bmse000051 1 26 A. Souvorov A. ? bmse000051 1 27 G. Starchenko G. ? bmse000051 1 28 T. Suzek T. O. bmse000051 1 29 R. Tatusov R. ? bmse000051 1 30 T. Tatusova T. A. bmse000051 1 31 L. Bagner L. ? bmse000051 1 32 E. Yaschenko E. ? bmse000051 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000051 _Assembly.ID 1 _Assembly.Name L-Tyrosine _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_tyrosine 1 $L_tyrosine yes native no no bmse000051 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L_tyrosine _Entity.Sf_category entity _Entity.Sf_framecode L_tyrosine _Entity.Entry_ID bmse000051 _Entity.ID 1 _Entity.Name L-tyrosine _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 bmse000051 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 bmse000051 _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_tyrosine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000051 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 bmse000051 _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_tyrosine 'chemical synthesis' bmse000051 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 bmse000051 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name L-Tyrosine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H11 N O3' _Chem_comp.Formula_weight 181.1885400000 _Chem_comp.Formula_mono_iso_wt_nat 181.073893225 _Chem_comp.Formula_mono_iso_wt_13C 190.104086765 _Chem_comp.Formula_mono_iso_wt_15N 182.070928118 _Chem_comp.Formula_mono_iso_wt_13C_15N 191.101121658 _Chem_comp.Image_file_name bmse000051.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000051.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 'alpha-Amino-p-hydroxyhydrocinnamic acid, (-)-' synonym bmse000051 1 L-p-Tyrosine synonym bmse000051 1 (S)-Tyrosine synonym bmse000051 1 'alpha-Amino-beta-(4-hydroxyphenyl)propionic acid' synonym bmse000051 1 'L-2-Amino-3-p-hydroxyphenylpropanoic acid' synonym bmse000051 1 'Benzenepropanoic acid, alpha-amino-4-hydroxy-, (S)-' synonym bmse000051 1 beta-(p-Hydroxyphenyl)alanine synonym bmse000051 1 4-Hydroxy-L-phenylalanine synonym bmse000051 1 '(-)-alpha-Amino-p-hydroxyhydrocinnamic acid' synonym bmse000051 1 Tyrosine synonym bmse000051 1 p-Tyrosine synonym bmse000051 1 '2-Amino-3-(4-hydroxyphenyl)propanoic acid, (S)-' synonym bmse000051 1 'Tyrosinum [Latin]' synonym bmse000051 1 '(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid' synonym bmse000051 1 'L-Phenylalanine, 4-hydroxy-' synonym bmse000051 1 'Propanoic acid, 2-amino-3-(4-hydroxyphenyl)-, (S)-' synonym bmse000051 1 'Tyrosine, L-' synonym bmse000051 1 'alpha-Amino-4-hydroxybenzenepropanoic acid, (S)-' synonym bmse000051 1 L-Tyrosine synonym bmse000051 1 (S)-3-(p-Hydroxyphenyl)alanine synonym bmse000051 1 'Tirosina [Spanish]' synonym bmse000051 1 '(S)-alpha-Amino-4-hydroxybenzenepropanoic acid' synonym bmse000051 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/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 ; INCHI na na bmse000051 1 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHI ALATIS 3.003 bmse000051 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-3-(4-hydroxyphenyl)propanoic acid' IUPAC bmse000051 1 '(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid' IUPAC_TRADITIONAL bmse000051 1 '(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid' IUPAC_CAS bmse000051 1 '(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid' IUPAC_OPENEYE bmse000051 1 '(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid' IUPAC_SYSTEMATIC bmse000051 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=CC(=CC=C1C[C@@H](C(=O)O)N)O bmse000051 1 canonical C1=CC(=CC=C1CC(C(=O)O)N)O bmse000051 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 C1 C 2.0000 -0.6550 1 bmse000051 1 C2 C 3.7321 -0.6550 2 bmse000051 1 C3 C 2.0000 -1.6550 3 bmse000051 1 C4 C 3.7321 -1.6550 4 bmse000051 1 C5 C 2.8660 0.8450 5 bmse000051 1 C6 C 2.8660 -0.1550 6 bmse000051 1 C7 C 2.8660 -2.1550 7 bmse000051 1 C8 C 3.7321 1.3450 8 bmse000051 1 C9 C 3.7321 2.3450 9 bmse000051 1 N10 N 4.5981 0.8450 10 bmse000051 1 O11 O 2.8660 -3.1550 11 bmse000051 1 O12 O 4.5981 2.8450 12 bmse000051 1 O13 O 2.8660 2.8450 13 bmse000051 1 H14 H 1.4631 -0.3450 14 bmse000051 1 H15 H 4.2690 -0.3450 15 bmse000051 1 H16 H 1.4631 -1.9650 16 bmse000051 1 H17 H 4.2690 -1.9650 17 bmse000051 1 H18 H 2.6540 1.4276 18 bmse000051 1 H19 H 2.2554 0.7373 19 bmse000051 1 H20 H 3.7321 0.7250 20 bmse000051 1 H21 H 5.1350 1.1550 21 bmse000051 1 H22 H 4.5981 0.2250 22 bmse000051 1 H23 H 2.3291 -3.4650 23 bmse000051 1 H24 H 4.5981 3.4650 24 bmse000051 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000051 1 C2 C2 BMRB bmse000051 1 C3 C3 BMRB bmse000051 1 C4 C4 BMRB bmse000051 1 C5 C5 BMRB bmse000051 1 C6 C6 BMRB bmse000051 1 C7 C7 BMRB bmse000051 1 C8 C8 BMRB bmse000051 1 C9 C9 BMRB bmse000051 1 N10 N10 BMRB bmse000051 1 O11 O11 BMRB bmse000051 1 O12 O12 BMRB bmse000051 1 O13 O13 BMRB bmse000051 1 H14 H14 BMRB bmse000051 1 H15 H15 BMRB bmse000051 1 H16 H16 BMRB bmse000051 1 H17 H17 BMRB bmse000051 1 H18 H18 BMRB bmse000051 1 H19 H19 BMRB bmse000051 1 H20 H20 BMRB bmse000051 1 H21 H21 BMRB bmse000051 1 H22 H22 BMRB bmse000051 1 H23 H23 BMRB bmse000051 1 H24 H24 BMRB bmse000051 1 C1 C1 ALATIS bmse000051 1 C2 C2 ALATIS bmse000051 1 C3 C3 ALATIS bmse000051 1 C4 C4 ALATIS bmse000051 1 C5 C5 ALATIS bmse000051 1 C6 C6 ALATIS bmse000051 1 C7 C7 ALATIS bmse000051 1 C8 C8 ALATIS bmse000051 1 C9 C9 ALATIS bmse000051 1 N10 N10 ALATIS bmse000051 1 O11 O11 ALATIS bmse000051 1 O12 O12 ALATIS bmse000051 1 O13 O13 ALATIS bmse000051 1 H14 H14 ALATIS bmse000051 1 H15 H15 ALATIS bmse000051 1 H16 H16 ALATIS bmse000051 1 H17 H17 ALATIS bmse000051 1 H18 H18 ALATIS bmse000051 1 H19 H19 ALATIS bmse000051 1 H20 H20 ALATIS bmse000051 1 H21 H21 ALATIS bmse000051 1 H22 H22 ALATIS bmse000051 1 H23 H23 ALATIS bmse000051 1 H24 H24 ALATIS bmse000051 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 C1 C3 bmse000051 1 2 covalent SING C1 C6 bmse000051 1 3 covalent SING C1 H14 bmse000051 1 4 covalent SING C2 C4 bmse000051 1 5 covalent DOUB C2 C6 bmse000051 1 6 covalent SING C2 H15 bmse000051 1 7 covalent SING C3 C7 bmse000051 1 8 covalent SING C3 H16 bmse000051 1 9 covalent DOUB C4 C7 bmse000051 1 10 covalent SING C4 H17 bmse000051 1 11 covalent SING C5 C6 bmse000051 1 12 covalent SING C5 C8 bmse000051 1 13 covalent SING C5 H18 bmse000051 1 14 covalent SING C5 H19 bmse000051 1 15 covalent SING C7 O11 bmse000051 1 16 covalent SING C8 C9 bmse000051 1 17 covalent SING C8 N10 bmse000051 1 18 covalent SING C8 H20 bmse000051 1 19 covalent SING C9 O12 bmse000051 1 20 covalent DOUB C9 O13 bmse000051 1 21 covalent SING N10 H21 bmse000051 1 22 covalent SING N10 H22 bmse000051 1 23 covalent SING O11 H23 bmse000051 1 24 covalent SING O12 H24 bmse000051 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 85164899 sid L-Tyrosine 'matching entry' bmse000051 1 no PubChem 148936 sid L-Tyrosine 'matching entry' bmse000051 1 no PubChem 6057 cid L-Tyrosine 'matching entry' bmse000051 1 no PubChem 3382 sid L-Tyrosine 'matching entry' bmse000051 1 no KEGG C00082 'compound ID' L-Tyrosine 'matching entry' bmse000051 1 no 'CAS Registry' 140-43-2 'registry number' L-Tyrosine 'matching entry' bmse000051 1 no 'CAS Registry' 1991-85-1 'registry number' L-Tyrosine 'matching entry' bmse000051 1 no 'CAS Registry' 46209-14-7 'registry number' L-Tyrosine 'matching entry' bmse000051 1 no 'CAS Registry' 55520-40-6 'registry number' L-Tyrosine 'matching entry' bmse000051 1 no 'CAS Registry' 60-18-4 'registry number' L-Tyrosine 'matching entry' bmse000051 1 no CHEBI 17895 ? L-Tyrosine 'matching entry' bmse000051 1 no EINECS 200-460-4 ? L-Tyrosine 'matching entry' bmse000051 1 no HSDB 2003 ? L-Tyrosine 'matching entry' bmse000051 1 no NSC 82624 ? L-Tyrosine 'matching entry' bmse000051 1 no 'FEMA No.' 3736 ? L-Tyrosine 'matching entry' bmse000051 1 no PDB TYR 'Chemical Component' L-Tyrosine 'matching entry' bmse000051 1 no PDB TYR_LFOH 'Chemical Component' L-Tyrosine 'matching entry' bmse000051 1 no PDB TYR_LFOH_DHH 'Chemical Component' L-Tyrosine 'matching entry' bmse000051 1 no PDB TYR_LFZW 'Chemical Component' L-Tyrosine 'matching entry' bmse000051 1 no PDB TYR_LFZW_DHH 'Chemical Component' L-Tyrosine 'matching entry' bmse000051 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 bmse000051 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000051 _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-Tyrosine 'natural abundance' 1 $L_tyrosine Solute saturated mM sigma/aldrich L-Tyrosine bmse000051 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000051 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000051 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000051 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000051 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000051 _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-Tyrosine 'natural abundance' 1 $L_tyrosine Solute 0.5 mM sigma/aldrich L-Tyrosine bmse000051 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000051 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000051 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000051 2 5 DSS ? ? ? Reference 0.0005 % ? ? bmse000051 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000051 _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-Tyrosine 'natural abundance' 1 $L_tyrosine Solute 2.0 mM sigma/aldrich L-Tyrosine bmse000051 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000051 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000051 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000051 3 5 DSS ? ? ? Reference 0.002 % ? ? bmse000051 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 bmse000051 _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 11.15 pH bmse000051 1 temperature 298 K bmse000051 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID bmse000051 _Sample_condition_list.ID 2 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 7.70 pH bmse000051 2 temperature 298 K bmse000051 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID bmse000051 _Sample_condition_list.ID 3 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 9.43 pH bmse000051 3 temperature 298 K bmse000051 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID bmse000051 _Sample_condition_list.ID 4 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 10.5 pH bmse000051 4 temperature 298 K bmse000051 4 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000051 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000051 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000051 1 Processing bmse000051 1 'Data analysis' bmse000051 1 'Peak picking' bmse000051 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 bmse000051 _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 bmse000051 _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 bmse000051 _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 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000051 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 3 $sample_conditions_3 1 $Bruker_DMX_500 bmse000051 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000051 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000051 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000051 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000051 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000051 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000051 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000051 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000051 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 4 $sample_conditions_4 2 $Bruker_DMX_400 bmse000051 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' bmse000051 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000051 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000051 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000051 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000051 1 2 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000051 1 2 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000051 1 2 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000051 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000051 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000051 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000051 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000051 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000051 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000051 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000051 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000051 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000051 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000051 1 5 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000051 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000051 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000051 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000051 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000051 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000051 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000051 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000051 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000051 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000051 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000051 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000051 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000051 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000051 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000051 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000051 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000051 1 11 00.png image/png nmr/set04/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000051 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 bmse000051 _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 bmse000051 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000051 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 bmse000051 _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 bmse000051 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000051 1 3 '1D 1H' 1 $sample_1 bmse000051 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000051 1 5 '1D 13C' 1 $sample_1 bmse000051 1 6 '1D DEPT90' 1 $sample_1 bmse000051 1 7 '1D DEPT135' 1 $sample_1 bmse000051 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000051 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000051 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000051 1 11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000051 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 bmse000051 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 C1 C 13 133.531 2 C1 bmse000051 1 2 1 1 1 C2 C 13 133.531 2 C2 bmse000051 1 3 1 1 1 C3 C 13 118.610 2 C3 bmse000051 1 4 1 1 1 C4 C 13 118.610 2 C4 bmse000051 1 5 1 1 1 C5 C 13 38.277 1 C5 bmse000051 1 6 1 1 1 C6 C 13 129.523 1 C6 bmse000051 1 7 1 1 1 C7 C 13 157.683 1 C7 bmse000051 1 8 1 1 1 C8 C 13 58.838 1 C8 bmse000051 1 9 1 1 1 C9 C 13 176.964 1 C9 bmse000051 1 10 1 1 1 H14 H 1 7.192 2 H14 bmse000051 1 11 1 1 1 H15 H 1 7.192 2 H15 bmse000051 1 12 1 1 1 H16 H 1 6.898 2 H16 bmse000051 1 13 1 1 1 H17 H 1 6.898 2 H17 bmse000051 1 14 1 1 1 H18 H 1 3.200 1 H18 bmse000051 1 15 1 1 1 H18 H 1 3.055 1 H18 bmse000051 1 16 1 1 1 H19 H 1 3.200 1 H19 bmse000051 1 17 1 1 1 H19 H 1 3.055 1 H19 bmse000051 1 18 1 1 1 H20 H 1 3.936 1 H20 bmse000051 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000051 1 1 2 bmse000051 1 2 3 bmse000051 1 2 4 bmse000051 1 3 10 bmse000051 1 3 11 bmse000051 1 4 12 bmse000051 1 4 13 bmse000051 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 bmse000051 _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 bmse000051 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 bmse000051 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000051 1 2 bmse000051 1 3 bmse000051 1 4 bmse000051 1 5 bmse000051 1 6 bmse000051 1 7 bmse000051 1 8 bmse000051 1 9 bmse000051 1 10 bmse000051 1 11 bmse000051 1 12 bmse000051 1 13 bmse000051 1 14 bmse000051 1 15 bmse000051 1 16 bmse000051 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 0.24 Height bmse000051 1 2 0.26 Height bmse000051 1 3 0.23 Height bmse000051 1 4 0.20 Height bmse000051 1 5 0.08 Height bmse000051 1 6 0.09 Height bmse000051 1 7 0.09 Height bmse000051 1 8 0.08 Height bmse000051 1 9 0.06 Height bmse000051 1 10 0.07 Height bmse000051 1 11 0.10 Height bmse000051 1 12 0.09 Height bmse000051 1 13 0.10 Height bmse000051 1 14 0.10 Height bmse000051 1 15 0.07 Height bmse000051 1 16 0.07 Height bmse000051 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 7.1909 bmse000051 1 2 1 7.1740 bmse000051 1 3 1 6.8964 bmse000051 1 4 1 6.8794 bmse000051 1 5 1 3.9407 bmse000051 1 6 1 3.9304 bmse000051 1 7 1 3.9252 bmse000051 1 8 1 3.9149 bmse000051 1 9 1 3.2103 bmse000051 1 10 1 3.2001 bmse000051 1 11 1 3.1809 bmse000051 1 12 1 3.1707 bmse000051 1 13 1 3.0685 bmse000051 1 14 1 3.0529 bmse000051 1 15 1 3.0391 bmse000051 1 16 1 3.0236 bmse000051 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 bmse000051 _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 bmse000051 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 bmse000051 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000051 2 2 bmse000051 2 3 bmse000051 2 4 bmse000051 2 5 bmse000051 2 6 bmse000051 2 7 bmse000051 2 8 bmse000051 2 9 bmse000051 2 10 bmse000051 2 11 bmse000051 2 12 bmse000051 2 13 bmse000051 2 14 bmse000051 2 15 bmse000051 2 16 bmse000051 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 1.86 Height bmse000051 2 2 2.03 Height bmse000051 2 3 1.80 Height bmse000051 2 4 1.59 Height bmse000051 2 5 0.49 Height bmse000051 2 6 0.65 Height bmse000051 2 7 0.62 Height bmse000051 2 8 0.51 Height bmse000051 2 9 0.47 Height bmse000051 2 10 0.47 Height bmse000051 2 11 0.69 Height bmse000051 2 12 0.66 Height bmse000051 2 13 0.69 Height bmse000051 2 14 0.67 Height bmse000051 2 15 0.48 Height bmse000051 2 16 0.45 Height bmse000051 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 7.1584 bmse000051 2 2 1 7.1415 bmse000051 2 3 1 6.8497 bmse000051 2 4 1 6.8328 bmse000051 2 5 1 3.8140 bmse000051 2 6 1 3.8032 bmse000051 2 7 1 3.7989 bmse000051 2 8 1 3.7884 bmse000051 2 9 1 3.1303 bmse000051 2 10 1 3.1199 bmse000051 2 11 1 3.1014 bmse000051 2 12 1 3.0911 bmse000051 2 13 1 2.9871 bmse000051 2 14 1 2.9718 bmse000051 2 15 1 2.9583 bmse000051 2 16 1 2.9430 bmse000051 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 bmse000051 _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 bmse000051 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 bmse000051 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000051 3 2 bmse000051 3 3 bmse000051 3 4 bmse000051 3 5 bmse000051 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 2 0.5 integration bmse000051 3 2 1.5 ? integration bmse000051 3 3 0.8 ? integration bmse000051 3 4 1 0.5 integration bmse000051 3 5 1 0.5 integration bmse000051 3 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 7.192 bmse000051 3 2 1 6.898 bmse000051 3 3 1 3.936 bmse000051 3 4 1 3.200 bmse000051 3 5 1 3.055 bmse000051 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 7.192 1 1 1 1 H14 bmse000051 3 1 1 7.192 1 1 1 1 H15 bmse000051 3 2 1 6.898 1 1 1 1 H16 bmse000051 3 2 1 6.898 1 1 1 1 H17 bmse000051 3 3 1 3.936 1 1 1 1 H20 bmse000051 3 4 1 3.200 1 1 1 1 H18 bmse000051 3 4 1 3.200 1 1 1 1 H19 bmse000051 3 5 1 3.055 1 1 1 1 H18 bmse000051 3 5 1 3.055 1 1 1 1 H19 bmse000051 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000051 3 2 bmse000051 3 3 bmse000051 3 4 bmse000051 3 5 bmse000051 3 6 bmse000051 3 7 bmse000051 3 8 bmse000051 3 9 bmse000051 3 10 bmse000051 3 11 bmse000051 3 12 bmse000051 3 13 bmse000051 3 14 bmse000051 3 15 bmse000051 3 16 bmse000051 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 106983368 Height bmse000051 3 2 114583384 Height bmse000051 3 3 115336328 Height bmse000051 3 4 105393440 Height bmse000051 3 5 32012798 Height bmse000051 3 6 42435860 Height bmse000051 3 7 43900532 Height bmse000051 3 8 34390876 Height bmse000051 3 9 27649140 Height bmse000051 3 10 28057456 Height bmse000051 3 11 39064328 Height bmse000051 3 12 36616832 Height bmse000051 3 13 39374604 Height bmse000051 3 14 38796932 Height bmse000051 3 15 29314980 Height bmse000051 3 16 26866940 Height bmse000051 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 7.002 bmse000051 3 2 1 6.986 bmse000051 3 3 1 6.601 bmse000051 3 4 1 6.584 bmse000051 3 5 1 3.432 bmse000051 3 6 1 3.420 bmse000051 3 7 1 3.417 bmse000051 3 8 1 3.405 bmse000051 3 9 1 2.873 bmse000051 3 10 1 2.862 bmse000051 3 11 1 2.846 bmse000051 3 12 1 2.835 bmse000051 3 13 1 2.709 bmse000051 3 14 1 2.694 bmse000051 3 15 1 2.682 bmse000051 3 16 1 2.667 bmse000051 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 bmse000051 _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 bmse000051 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 bmse000051 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000051 4 2 bmse000051 4 3 bmse000051 4 4 bmse000051 4 5 bmse000051 4 6 bmse000051 4 7 bmse000051 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 1 176.964 bmse000051 4 2 1 157.683 bmse000051 4 3 1 133.531 bmse000051 4 4 1 129.523 bmse000051 4 5 1 118.610 bmse000051 4 6 1 58.838 bmse000051 4 7 1 38.277 bmse000051 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 1 176.964 1 1 1 1 C9 bmse000051 4 2 1 157.683 1 1 1 1 C7 bmse000051 4 3 1 133.531 1 1 1 1 C1 bmse000051 4 3 1 133.531 1 1 1 1 C2 bmse000051 4 4 1 129.523 1 1 1 1 C6 bmse000051 4 5 1 118.610 1 1 1 1 C3 bmse000051 4 5 1 118.610 1 1 1 1 C4 bmse000051 4 6 1 58.838 1 1 1 1 C8 bmse000051 4 7 1 38.277 1 1 1 1 C5 bmse000051 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000051 4 2 bmse000051 4 3 bmse000051 4 4 bmse000051 4 5 bmse000051 4 6 bmse000051 4 7 bmse000051 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 161506384 Height bmse000051 4 2 233199184 Height bmse000051 4 3 738789184 Height bmse000051 4 4 271821056 Height bmse000051 4 5 813912640 Height bmse000051 4 6 281537280 Height bmse000051 4 7 302851008 Height bmse000051 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 1 185.397 bmse000051 4 2 1 166.562 bmse000051 4 3 1 133.450 bmse000051 4 4 1 126.800 bmse000051 4 5 1 121.163 bmse000051 4 6 1 60.265 bmse000051 4 7 1 42.435 bmse000051 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 bmse000051 _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 bmse000051 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 bmse000051 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000051 5 2 bmse000051 5 3 bmse000051 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 1 133.538 bmse000051 5 2 1 118.616 bmse000051 5 3 1 58.840 bmse000051 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 1 133.538 1 1 1 1 C1 bmse000051 5 1 1 133.538 1 1 1 1 C2 bmse000051 5 2 1 118.616 1 1 1 1 C3 bmse000051 5 2 1 118.616 1 1 1 1 C4 bmse000051 5 3 1 58.840 1 1 1 1 C8 bmse000051 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 bmse000051 _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 bmse000051 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 bmse000051 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000051 6 2 bmse000051 6 3 bmse000051 6 4 bmse000051 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 1 133.536 positive bmse000051 6 2 1 118.612 positive bmse000051 6 3 1 58.842 positive bmse000051 6 4 1 38.276 negative bmse000051 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 1 133.536 1 1 1 1 C1 bmse000051 6 1 1 133.536 1 1 1 1 C2 bmse000051 6 2 1 118.612 1 1 1 1 C3 bmse000051 6 2 1 118.612 1 1 1 1 C4 bmse000051 6 3 1 58.842 1 1 1 1 C8 bmse000051 6 4 1 38.276 1 1 1 1 C5 bmse000051 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 bmse000051 _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 bmse000051 7 2 C 13 'Full C' 18854.049891114 bmse000051 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 bmse000051 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000051 7 2 bmse000051 7 3 bmse000051 7 4 bmse000051 7 5 bmse000051 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 7.187 1JCH bmse000051 7 1 2 133.530 1JCH bmse000051 7 2 1 6.894 1JCH bmse000051 7 2 2 118.523 1JCH bmse000051 7 3 1 3.928 1JCH bmse000051 7 3 2 58.849 1JCH bmse000051 7 4 1 3.181 1JCH bmse000051 7 4 2 38.297 1JCH bmse000051 7 5 1 3.044 1JCH bmse000051 7 5 2 38.300 1JCH bmse000051 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 7.187 1 1 1 1 H14 bmse000051 7 1 1 7.187 1 1 1 1 H15 bmse000051 7 1 2 133.530 1 1 1 1 C1 bmse000051 7 1 2 133.530 1 1 1 1 C2 bmse000051 7 2 1 6.894 1 1 1 1 H16 bmse000051 7 2 1 6.894 1 1 1 1 H17 bmse000051 7 2 2 118.523 1 1 1 1 C3 bmse000051 7 2 2 118.523 1 1 1 1 C4 bmse000051 7 3 1 3.928 1 1 1 1 H20 bmse000051 7 3 2 58.849 1 1 1 1 C8 bmse000051 7 4 1 3.181 1 1 1 1 H18 bmse000051 7 4 1 3.181 1 1 1 1 H19 bmse000051 7 4 2 38.297 1 1 1 1 C5 bmse000051 7 5 1 3.044 1 1 1 1 H18 bmse000051 7 5 1 3.044 1 1 1 1 H19 bmse000051 7 5 2 38.300 1 1 1 1 C5 bmse000051 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 bmse000051 _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 bmse000051 8 2 C 13 'Full C' 29664.5950108848 bmse000051 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 bmse000051 8 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000051 8 2 bmse000051 8 3 bmse000051 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 3.937 LR bmse000051 8 1 2 129.469 LR bmse000051 8 2 1 3.191 LR bmse000051 8 2 2 133.448 LR bmse000051 8 3 1 3.191 LR bmse000051 8 3 2 129.415 LR bmse000051 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 3.937 1 1 1 1 H20 bmse000051 8 1 2 129.469 1 1 1 1 C6 bmse000051 8 2 1 3.191 1 1 1 1 H18 bmse000051 8 2 1 3.191 1 1 1 1 H19 bmse000051 8 2 2 133.448 1 1 1 1 C1 bmse000051 8 2 2 133.448 1 1 1 1 C2 bmse000051 8 3 1 3.191 1 1 1 1 H18 bmse000051 8 3 1 3.191 1 1 1 1 H19 bmse000051 8 3 2 129.415 1 1 1 1 C6 bmse000051 8 stop_ save_