data_bmse000525

#######################
#  Entry information  #
#######################

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000525
   _Entry.Title                         jasmonic
   _Entry.Version_type                  update
   _Entry.Submission_date               2008-09-24
   _Entry.Accession_date                2008-09-24
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2008-09-24
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.7
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000525
   _Entry.BMRB_internal_directory_name  jasmonic_acid

   loop_
      _Entry_author.Ordinal
      _Entry_author.Given_name
      _Entry_author.Family_name
      _Entry_author.Middle_initials
      _Entry_author.Entry_ID

     1   Francisca   Jofre      ?    bmse000525    
     2   Mark        Anderson   E.   bmse000525    
     3   John        Markley    L.   bmse000525    

   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   bmse000525    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000525    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   12   bmse000525    
     '1H chemical shifts'    17   bmse000525    
     '1H chemical shifts'    17   bmse000525    

   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    .   .   2008-09-24   2008-09-24   original   BMRB     'Original spectra from MMC'                                                            bmse000525    
     2    .   .   2008-10-21   2008-09-24   update     BMRB     'Fixed IUPAC erroneous IUPAC names'                                                    bmse000525    
     3    .   .   2008-10-21   2008-09-24   update     BMRB     'Added assembly and entity information'                                                bmse000525    
     4    .   .   2008-10-28   2008-09-24   update     BMRB     'added image and structure file paths'                                                 bmse000525    
     5    .   .   2008-11-03   2008-09-24   update     BMRB     'Altered tag names due to dictionary update'                                           bmse000525    
     6    .   .   2008-12-23   2008-09-24   update     Author   'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre'            bmse000525    
     7    .   .   2009-06-05   2008-09-24   update     Author   'Updated data with new 13C reference'                                                  bmse000525    
     8    .   .   2009-06-18   2008-09-24   update     Author   'removed previous assignments,'                                                        bmse000525    
     9    .   .   2009-06-18   2008-09-24   update     Author   'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre'            bmse000525    
     10   .   .   2009-07-20   2008-09-24   update     BMRB     'Updated the InChI string to match PubChem'                                            bmse000525    
     11   .   .   2010-02-18   2008-09-24   update     Author   'updated peak lists and data because of new referencing'                               bmse000525    
     12   .   .   2010-11-11   2008-09-24   update     BMRB     'Reset sweep widths to those found in parameter files'                                 bmse000525    
     13   .   .   2010-11-11   2008-09-24   update     BMRB     'Updated chem comp Paramagnetic and Aromatic'                                          bmse000525    
     14   .   .   2011-03-04   2008-09-24   update     BMRB     'Fixed peak list ID issue'                                                             bmse000525    
     15   .   .   2011-04-04   2008-09-24   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000525    
     16   .   .   2011-04-11   2008-09-24   update     BMRB     'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char'                  bmse000525    
     17   .   .   2011-09-09   2008-09-24   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000525    
     18   .   .   2011-09-21   2008-09-24   update     BMRB     'Standardized Experiment_file data paths'                                              bmse000525    
     19   .   .   2011-09-21   2008-09-24   update     BMRB     'Added base dir to data file path'                                                     bmse000525    
     20   .   .   2011-12-14   2008-09-24   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000525    
     21   .   .   2012-09-13   2008-09-24   update     BMRB     'Added PubChem SID 85165306 to database loop'                                          bmse000525    
     22   .   .   2012-10-17   2008-09-24   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000525    
     23   .   .   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000525    
     24   .   .   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000525    

   stop_

save_

###############
#  Citations  #
###############

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000525
   _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.   bmse000525   1    
     2    T.   Barrett      T.   ?    bmse000525   1    
     3    D.   Benson       D.   A.   bmse000525   1    
     4    S.   Bryant       S.   H.   bmse000525   1    
     5    K.   Canese       K.   ?    bmse000525   1    
     6    V.   Chetvenin    V.   ?    bmse000525   1    
     7    D.   Church       D.   M.   bmse000525   1    
     8    M.   DiCuccio     M.   ?    bmse000525   1    
     9    R.   Edgar        R.   ?    bmse000525   1    
     10   S.   Federhen     S.   ?    bmse000525   1    
     11   L.   Geer         L.   Y.   bmse000525   1    
     12   W.   Helmberg     W.   ?    bmse000525   1    
     13   Y.   Kapustin     Y.   ?    bmse000525   1    
     14   D.   Kenton       D.   L.   bmse000525   1    
     15   O.   Khovayko     O.   ?    bmse000525   1    
     16   D.   Lipman       D.   J.   bmse000525   1    
     17   T.   Madden       T.   L.   bmse000525   1    
     18   D.   Maglott      D.   R.   bmse000525   1    
     19   J.   Ostell       J.   ?    bmse000525   1    
     20   K.   Pruitt       K.   D.   bmse000525   1    
     21   G.   Schuler      G.   D.   bmse000525   1    
     22   L.   Schriml      L.   M.   bmse000525   1    
     23   E.   Sequeira     E.   ?    bmse000525   1    
     24   S.   Sherry       S.   T.   bmse000525   1    
     25   K.   Sirotkin     K.   ?    bmse000525   1    
     26   A.   Souvorov     A.   ?    bmse000525   1    
     27   G.   Starchenko   G.   ?    bmse000525   1    
     28   T.   Suzek        T.   O.   bmse000525   1    
     29   R.   Tatusov      R.   ?    bmse000525   1    
     30   T.   Tatusova     T.   A.   bmse000525   1    
     31   L.   Bagner       L.   ?    bmse000525   1    
     32   E.   Yaschenko    E.   ?    bmse000525   1    

   stop_

save_

#############################################
#  Molecular system (assembly) description  #
#############################################

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000525
   _Assembly.ID                    1
   _Assembly.Name                  'jasmonic acid'
   _Assembly.Number_of_components  1
   _Assembly.Organic_ligands       0
   _Assembly.Non_standard_bonds    no
   _Assembly.Paramagnetic          no
   _Assembly.Thiol_state           'not reported'

   loop_
      _Entity_assembly.ID
      _Entity_assembly.Entity_assembly_name
      _Entity_assembly.Entity_ID
      _Entity_assembly.Entity_label
      _Entity_assembly.Experimental_data_reported
      _Entity_assembly.Physical_state
      _Entity_assembly.Conformational_isomer
      _Entity_assembly.Chemical_exchange_state
      _Entity_assembly.Entry_ID
      _Entity_assembly.Assembly_ID

     1   jasmonic-acid   1   $jasmonic-acid   yes   native   no   no   bmse000525   1    

   stop_

save_

    ####################################
    #  Biological polymers and ligands #
    ####################################

save_jasmonic-acid
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     jasmonic-acid
   _Entity.Entry_ID                         bmse000525
   _Entity.ID                               1
   _Entity.Name                             jasmonic-acid
   _Entity.Type                             non-polymer
   _Entity.Ambiguous_conformational_states  no
   _Entity.Ambiguous_chem_comp_sites        no
   _Entity.Nstd_monomer                     no
   _Entity.Nstd_chirality                   no
   _Entity.Nstd_linkage                     no
   _Entity.Paramagnetic                     no
   _Entity.Thiol_state                      'not reported'

   loop_
      _Entity_comp_index.ID
      _Entity_comp_index.Comp_ID
      _Entity_comp_index.Comp_label
      _Entity_comp_index.Entry_ID
      _Entity_comp_index.Entity_ID

     1   1   $chem_comp_1   bmse000525   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      bmse000525
   _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   $jasmonic-acid   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000525   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      bmse000525
   _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   $jasmonic-acid   'chemical synthesis'   bmse000525   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                     bmse000525
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         'jasmonic acid'
   _Chem_comp.Type                         non-polymer
   _Chem_comp.BMRB_code                    bmse000525
   _Chem_comp.InChI_code                   InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     no
   _Chem_comp.Formula                      'C12 H18 O3'
   _Chem_comp.Formula_weight               210.26952
   _Chem_comp.Formula_mono_iso_wt_nat      210.1255944441
   _Chem_comp.Formula_mono_iso_wt_13C      222.1658524977
   _Chem_comp.Formula_mono_iso_wt_15N      210.1255944441
   _Chem_comp.Formula_mono_iso_wt_13C_15N  222.1658524977
   _Chem_comp.Image_file_name              bmse000525.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000525.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

     'Jasmonic acid'                                                     synonym   bmse000525   1    
     '()-1alpha,2beta-3-Oxo-2-(cis-2-pentenyl)cyclopentaneacetic acid'   synonym   bmse000525   1    
     2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate             synonym   bmse000525   1    
     '(-)-Jasmonic acid'                                                 synonym   bmse000525   1    
     '(1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid'            synonym   bmse000525   1    
     '3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid'                       synonym   bmse000525   1    
     'Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, (1R,2R)-'       synonym   bmse000525   1    
     Jasmonate                                                           synonym   bmse000525   1    
     '(1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid'            synonym   bmse000525   1    
     '{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid'     synonym   bmse000525   1    
     '{(1R,2R)-3-Oxo-2-[(Z)pent-2-enyl]cyclopent-2-enyl}acetic acid'     synonym   bmse000525   1    
     '()-Jasmonic acid'                                                  synonym   bmse000525   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/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
;
INCHI   na       na      bmse000525   1    
     InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1    INCHI   ALATIS   3.003   bmse000525   1    

   stop_

   loop_
      _Chem_comp_systematic_name.Name
      _Chem_comp_systematic_name.Naming_system
      _Chem_comp_systematic_name.Entry_ID
      _Chem_comp_systematic_name.Comp_ID

     '2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid'     PUBCHEM_IUPAC_NAME               bmse000525   1    
     '2-[(1R,2R)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid'    PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000525   1    
     '2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid'     PUBCHEM_IUPAC_OPENEYE_NAME       bmse000525   1    
     '2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid'     PUBCHEM_IUPAC_CAS_NAME           bmse000525   1    
     '2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]ethanoic acid'   PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000525   1    

   stop_

   loop_
      _Chem_comp_SMILES.Type
      _Chem_comp_SMILES.String
      _Chem_comp_SMILES.Entry_ID
      _Chem_comp_SMILES.Comp_ID

     canonical   CCC=CCC1C(CCC1=O)CC(=O)O              bmse000525   1    
     isomeric    CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)O   bmse000525   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

     O13   O   7.6751   -1.3157   1    bmse000525   1    
     O14   O   2.4607   -1.6759   2    bmse000525   1    
     O15   O   3.6197   -2.9630   3    bmse000525   1    
     C9    C   5.1060   -1.6248   4    bmse000525   1    
     C10   C   5.9150   -1.0370   5    bmse000525   1    
     C6    C   5.4150   -2.5758   6    bmse000525   1    
     C7    C   6.4150   -2.5758   7    bmse000525   1    
     C11   C   6.7240   -1.6248   8    bmse000525   1    
     C8    C   4.1550   -1.3157   9    bmse000525   1    
     C5    C   5.9150   -0.0370   10   bmse000525   1    
     C4    C   6.7811   0.4630    11   bmse000525   1    
     C12   C   3.4118   -1.9849   12   bmse000525   1    
     C3    C   6.7811   1.4630    13   bmse000525   1    
     C2    C   5.9150   1.9630    14   bmse000525   1    
     C1    C   5.9150   2.9630    15   bmse000525   1    
     H31   H   4.6676   -2.0632   16   bmse000525   1    
     H32   H   6.4674   -0.7555   17   bmse000525   1    
     H25   H   5.4798   -3.1924   18   bmse000525   1    
     H26   H   4.8086   -2.7047   19   bmse000525   1    
     H27   H   7.0215   -2.7047   20   bmse000525   1    
     H28   H   6.3502   -3.1924   21   bmse000525   1    
     H29   H   4.4460   -0.7683   22   bmse000525   1    
     H30   H   3.6664   -0.9340   23   bmse000525   1    
     H23   H   5.7030   0.5456    24   bmse000525   1    
     H24   H   5.3044   -0.1446   25   bmse000525   1    
     H22   H   7.3180   0.1530    26   bmse000525   1    
     H21   H   7.3180   1.7730    27   bmse000525   1    
     H19   H   5.7030   1.3804    28   bmse000525   1    
     H20   H   5.3044   2.0707    29   bmse000525   1    
     H33   H   2.0000   -2.0907   30   bmse000525   1    
     H18   H   5.2950   2.9630    31   bmse000525   1    
     H16   H   5.9150   3.5830    32   bmse000525   1    
     H17   H   6.5350   2.9630    33   bmse000525   1    

   stop_

   loop_
      _Atom_nomenclature.Atom_ID
      _Atom_nomenclature.Atom_name
      _Atom_nomenclature.Naming_system
      _Atom_nomenclature.Entry_ID
      _Atom_nomenclature.Comp_ID

     O13   O1    BMRB     bmse000525   1    
     O14   O2    BMRB     bmse000525   1    
     O15   O3    BMRB     bmse000525   1    
     C9    C4    BMRB     bmse000525   1    
     C10   C5    BMRB     bmse000525   1    
     C6    C6    BMRB     bmse000525   1    
     C7    C7    BMRB     bmse000525   1    
     C11   C8    BMRB     bmse000525   1    
     C8    C9    BMRB     bmse000525   1    
     C5    C10   BMRB     bmse000525   1    
     C4    C11   BMRB     bmse000525   1    
     C12   C12   BMRB     bmse000525   1    
     C3    C13   BMRB     bmse000525   1    
     C2    C14   BMRB     bmse000525   1    
     C1    C15   BMRB     bmse000525   1    
     H31   H16   BMRB     bmse000525   1    
     H32   H17   BMRB     bmse000525   1    
     H25   H18   BMRB     bmse000525   1    
     H26   H19   BMRB     bmse000525   1    
     H27   H20   BMRB     bmse000525   1    
     H28   H21   BMRB     bmse000525   1    
     H29   H22   BMRB     bmse000525   1    
     H30   H23   BMRB     bmse000525   1    
     H23   H24   BMRB     bmse000525   1    
     H24   H25   BMRB     bmse000525   1    
     H22   H26   BMRB     bmse000525   1    
     H21   H27   BMRB     bmse000525   1    
     H19   H28   BMRB     bmse000525   1    
     H20   H29   BMRB     bmse000525   1    
     H33   H30   BMRB     bmse000525   1    
     H18   H31   BMRB     bmse000525   1    
     H16   H32   BMRB     bmse000525   1    
     H17   H33   BMRB     bmse000525   1    
     O13   O13   ALATIS   bmse000525   1    
     O14   O14   ALATIS   bmse000525   1    
     O15   O15   ALATIS   bmse000525   1    
     C9    C9    ALATIS   bmse000525   1    
     C10   C10   ALATIS   bmse000525   1    
     C6    C6    ALATIS   bmse000525   1    
     C7    C7    ALATIS   bmse000525   1    
     C11   C11   ALATIS   bmse000525   1    
     C8    C8    ALATIS   bmse000525   1    
     C5    C5    ALATIS   bmse000525   1    
     C4    C4    ALATIS   bmse000525   1    
     C12   C12   ALATIS   bmse000525   1    
     C3    C3    ALATIS   bmse000525   1    
     C2    C2    ALATIS   bmse000525   1    
     C1    C1    ALATIS   bmse000525   1    
     H31   H31   ALATIS   bmse000525   1    
     H32   H32   ALATIS   bmse000525   1    
     H25   H25   ALATIS   bmse000525   1    
     H26   H26   ALATIS   bmse000525   1    
     H27   H27   ALATIS   bmse000525   1    
     H28   H28   ALATIS   bmse000525   1    
     H29   H29   ALATIS   bmse000525   1    
     H30   H30   ALATIS   bmse000525   1    
     H23   H23   ALATIS   bmse000525   1    
     H24   H24   ALATIS   bmse000525   1    
     H22   H22   ALATIS   bmse000525   1    
     H21   H21   ALATIS   bmse000525   1    
     H19   H19   ALATIS   bmse000525   1    
     H20   H20   ALATIS   bmse000525   1    
     H33   H33   ALATIS   bmse000525   1    
     H18   H18   ALATIS   bmse000525   1    
     H16   H16   ALATIS   bmse000525   1    
     H17   H17   ALATIS   bmse000525   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   O13   C11   bmse000525   1    
     2    covalent   SING   O14   C12   bmse000525   1    
     3    covalent   SING   O14   H33   bmse000525   1    
     4    covalent   DOUB   O15   C12   bmse000525   1    
     5    covalent   SING   C9    C10   bmse000525   1    
     6    covalent   SING   C9    C6    bmse000525   1    
     7    covalent   SING   C9    C8    bmse000525   1    
     8    covalent   SING   C9    H31   bmse000525   1    
     9    covalent   SING   C10   C11   bmse000525   1    
     10   covalent   SING   C10   C5    bmse000525   1    
     11   covalent   SING   C10   H32   bmse000525   1    
     12   covalent   SING   C6    C7    bmse000525   1    
     13   covalent   SING   C6    H25   bmse000525   1    
     14   covalent   SING   C6    H26   bmse000525   1    
     15   covalent   SING   C7    C11   bmse000525   1    
     16   covalent   SING   C7    H27   bmse000525   1    
     17   covalent   SING   C7    H28   bmse000525   1    
     18   covalent   SING   C8    C12   bmse000525   1    
     19   covalent   SING   C8    H29   bmse000525   1    
     20   covalent   SING   C8    H30   bmse000525   1    
     21   covalent   SING   C5    C4    bmse000525   1    
     22   covalent   SING   C5    H23   bmse000525   1    
     23   covalent   SING   C5    H24   bmse000525   1    
     24   covalent   DOUB   C4    C3    bmse000525   1    
     25   covalent   SING   C4    H22   bmse000525   1    
     26   covalent   SING   C3    C2    bmse000525   1    
     27   covalent   SING   C3    H21   bmse000525   1    
     28   covalent   SING   C2    C1    bmse000525   1    
     29   covalent   SING   C2    H19   bmse000525   1    
     30   covalent   SING   C2    H20   bmse000525   1    
     31   covalent   SING   C1    H18   bmse000525   1    
     32   covalent   SING   C1    H16   bmse000525   1    
     33   covalent   SING   C1    H17   bmse000525   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          85165306          sid                 'jasmonic acid'   'matching entry'   bmse000525   1    
     no    PubChem          5281166           cid                 'jasmonic acid'   'matching entry'   bmse000525   1    
     no    PubChem          39290070          sid                 'jasmonic acid'   'matching entry'   bmse000525   1    
     no    PubChem          11113268          sid                 'jasmonic acid'   'matching entry'   bmse000525   1    
     no    PubChem          10684             sid                 'jasmonic acid'   'matching entry'   bmse000525   1    
     no    PubChem          8144531           sid                 'jasmonic acid'   'matching entry'   bmse000525   1    
     no    PubChem          682572            sid                 'jasmonic acid'   'matching entry'   bmse000525   1    
     no    PubChem          24896192          sid                 'jasmonic acid'   'matching entry'   bmse000525   1    
     no    'CAS Registry'   6894-38-8         'registry number'   'jasmonic acid'   'matching entry'   bmse000525   1    
     no    Sigma-Aldrich    J2500_SIGMA       ?                   'jasmonic acid'   'matching entry'   bmse000525   1    
     no    ChEBI            CHEBI:18292       ?                   'jasmonic acid'   'matching entry'   bmse000525   1    
     no    ChemIDplus       006894388         ?                   'jasmonic acid'   'matching entry'   bmse000525   1    
     no    ChemSpider       4444606           ?                   'jasmonic acid'   'matching entry'   bmse000525   1    
     no    KEGG             C08491            'compound ID'       'jasmonic acid'   'matching entry'   bmse000525   1    
     no    NCGC             NCGC00017349-01   ?                   'jasmonic acid'   'matching entry'   bmse000525   1    
     yes   MMCD             cq_05177          ?                   'jasmonic acid'   'matching entry'   bmse000525   1    
     yes   MDL              MFCD0017441       ?                   'jasmonic acid'   'matching entry'   bmse000525   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   bmse000525   1    

   stop_

save_

#####################################
#  Sample contents and methodology  #
#####################################
	 
    ########################
    #  Sample description  #
    ########################

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000525
   _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.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

     1   'jasmonic acid'   'natural abundance'   1   $jasmonic-acid   Solute      Saturated   1   Sigma   'jasmonic acid'   n/a   bmse000525   1    
     2   CDCl3             ?                     1   ?                Solvent     100         %   ?       ?                 ?     bmse000525   1    
     3   TMS               ?                     1   ?                Reference   0.5         %   ?       ?                 ?     bmse000525   1    

   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      bmse000525
   _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            n/a   pH   bmse000525   1    
     temperature   298   K    bmse000525   1    

   stop_

save_

############################
#  Computer software used  #
############################

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000525
   _Software.ID            1
   _Software.Name          NMRPipe

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax'   bmse000525   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Processing   bmse000525   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000525
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000525   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000525   2    
     Processing        bmse000525   2    
     'Data analysis'   bmse000525   2    
     'Peak picking'    bmse000525   2    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      bmse000525
   _Software.ID            3
   _Software.Name          NMRDraw
   _Software.Version       2.3

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax'   bmse000525   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000525   3    
     'Peak picking'    bmse000525   3    

   stop_

save_

save_software_4
   _Software.Sf_category   software
   _Software.Sf_framecode  software_4
   _Software.Entry_ID      bmse000525
   _Software.ID            4
   _Software.Name          NUTS
   _Software.Version       '1D Version - 20060331'

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Acorn NMR Inc.'   bmse000525   4    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000525   4    
     'Peak picking'    bmse000525   4    

   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        bmse000525
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  500

save_

    #############################
    #  NMR applied experiments  #
    #############################

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse000525
   _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'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000525   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000525   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000525   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000525   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000525   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000525   1    
     7   '2D [1H,13C]-HMBC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000525   1    
     8   '2D [1H,1H]-COSY'    yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000525   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   1H                text/directory   nmr/set01/          'NMR experiment directory'   bmse000525   1    
     1   1H.png            image/png        nmr/set01/spectra   'Spectral image'             bmse000525   1    
     2   HH_TOCSY          text/directory   nmr/set01/          'NMR experiment directory'   bmse000525   1    
     2   HH_TOCSY.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000525   1    
     3   13C               text/directory   nmr/set01/          'NMR experiment directory'   bmse000525   1    
     3   13C.png           image/png        nmr/set01/spectra   'Spectral image'             bmse000525   1    
     4   DEPT_90           text/directory   nmr/set01/          'NMR experiment directory'   bmse000525   1    
     4   DEPT_90.png       image/png        nmr/set01/spectra   'Spectral image'             bmse000525   1    
     5   DEPT_135          text/directory   nmr/set01/          'NMR experiment directory'   bmse000525   1    
     5   DEPT_135.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000525   1    
     6   1H_13C_HSQC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000525   1    
     6   1H_13C_HSQC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000525   1    
     7   1H_13C_HMBC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000525   1    
     7   1H_13C_HMBC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000525   1    
     8   HH_COSY           text/directory   nmr/set01/          'NMR experiment directory'   bmse000525   1    
     8   HH_COSY.png       image/png        nmr/set01/spectra   'Spectral image'             bmse000525   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      bmse000525
   _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    TMS   'methyl protons'   ppm   0.00   internal   direct     1.000000000   bmse000525   1    
     C   13   TMS   'methyl protons'   ppm   0.00   ?          indirect   1.000000000   bmse000525   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                     bmse000525
   _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'              1   $sample_1   bmse000525   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000525   1    
     3   '1D 13C'             1   $sample_1   bmse000525   1    
     4   '1D DEPT90'          1   $sample_1   bmse000525   1    
     5   '1D DEPT135'         1   $sample_1   bmse000525   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000525   1    
     7   '2D [1H,13C]-HMBC'   1   $sample_1   bmse000525   1    
     8   '2D [1H,1H]-COSY'    1   $sample_1   bmse000525   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_2   bmse000525   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   C9    C   13   38.000    4   C4    bmse000525   1    
     2    1   1   1   C10   C   13   54.119    1   C5    bmse000525   1    
     3    1   1   1   C6    C   13   27.439    4   C6    bmse000525   1    
     4    1   1   1   C7    C   13   38.976    4   C7    bmse000525   1    
     5    1   1   1   C11   C   13   219.262   1   C8    bmse000525   1    
     6    1   1   1   C8    C   13   38.000    4   C9    bmse000525   1    
     7    1   1   1   C5    C   13   25.727    4   C10   bmse000525   1    
     8    1   1   1   C4    C   13   125.053   1   C11   bmse000525   1    
     9    1   1   1   C12   C   13   178.425   1   C12   bmse000525   1    
     10   1   1   1   C3    C   13   134.512   1   C13   bmse000525   1    
     11   1   1   1   C2    C   13   20.854    1   C14   bmse000525   1    
     12   1   1   1   C1    C   13   14.353    1   C15   bmse000525   1    
     13   1   1   1   H31   H   1    2.365     4   H16   bmse000525   1    
     14   1   1   1   H32   H   1    1.927     1   H17   bmse000525   1    
     15   1   1   1   H25   H   1    1.532     4   H18   bmse000525   1    
     16   1   1   1   H26   H   1    2.365     4   H19   bmse000525   1    
     17   1   1   1   H27   H   1    2.365     4   H20   bmse000525   1    
     18   1   1   1   H28   H   1    2.101     4   H21   bmse000525   1    
     19   1   1   1   H29   H   1    2.784     4   H22   bmse000525   1    
     20   1   1   1   H30   H   1    2.365     4   H23   bmse000525   1    
     21   1   1   1   H23   H   1    2.365     4   H24   bmse000525   1    
     22   1   1   1   H24   H   1    1.532     4   H25   bmse000525   1    
     23   1   1   1   H22   H   1    5.263     1   H26   bmse000525   1    
     24   1   1   1   H21   H   1    5.471     1   H27   bmse000525   1    
     25   1   1   1   H19   H   1    2.101     4   H28   bmse000525   1    
     26   1   1   1   H20   H   1    2.101     4   H29   bmse000525   1    
     27   1   1   1   H18   H   1    0.963     1   H31   bmse000525   1    
     28   1   1   1   H16   H   1    0.963     1   H32   bmse000525   1    
     29   1   1   1   H17   H   1    0.963     1   H33   bmse000525   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   3    bmse000525   1    
     1   7    bmse000525   1    
     2   4    bmse000525   1    
     2   6    bmse000525   1    
     3   13   bmse000525   1    
     4   15   bmse000525   1    
     4   16   bmse000525   1    
     5   17   bmse000525   1    
     5   18   bmse000525   1    
     5   19   bmse000525   1    
     5   20   bmse000525   1    
     6   21   bmse000525   1    
     6   22   bmse000525   1    

   stop_

save_

    #########################
    #  Spectral peak lists  #
    #########################

save_spectral_peak_1H
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H
   _Spectral_peak_list.Entry_ID                       bmse000525
   _Spectral_peak_list.ID                             1
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  1
   _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'   7002.80112044818   bmse000525   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

     2   $software_2   bmse000525   1    
     4   $software_4   bmse000525   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000525   1    
     2   bmse000525   1    
     3   bmse000525   1    
     4   bmse000525   1    
     5   bmse000525   1    
     6   bmse000525   1    
     7   bmse000525   1    
     8   bmse000525   1    

   stop_

   loop_
      _Peak_general_char.Peak_ID
      _Peak_general_char.Intensity_val
      _Peak_general_char.Measurement_method
      _Peak_general_char.Entry_ID
      _Peak_general_char.Spectral_peak_list_ID

     1   1   integration   bmse000525   1    
     2   1   integration   bmse000525   1    
     3   1   integration   bmse000525   1    
     4   8   integration   bmse000525   1    
     5   3   integration   bmse000525   1    
     6   1   integration   bmse000525   1    
     7   1   integration   bmse000525   1    
     8   3   integration   bmse000525   1    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Coupling_pattern
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   5.468   q   bmse000525   1    
     2   1   5.260   q   bmse000525   1    
     3   1   2.781   d   bmse000525   1    
     4   1   2.362   m   bmse000525   1    
     5   1   2.098   m   bmse000525   1    
     6   1   1.924   m   bmse000525   1    
     7   1   1.529   m   bmse000525   1    
     8   1   0.960   t   bmse000525   1    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_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   5.468   1   1   1   H21   bmse000525   1    
     2   1   5.260   1   1   1   H22   bmse000525   1    
     3   1   2.781   1   1   1   H27   bmse000525   1    
     3   1   2.781   1   1   1   H28   bmse000525   1    
     3   1   2.781   1   1   1   H29   bmse000525   1    
     3   1   2.781   1   1   1   H30   bmse000525   1    
     4   1   2.362   1   1   1   H31   bmse000525   1    
     4   1   2.362   1   1   1   H25   bmse000525   1    
     4   1   2.362   1   1   1   H26   bmse000525   1    
     4   1   2.362   1   1   1   H27   bmse000525   1    
     4   1   2.362   1   1   1   H28   bmse000525   1    
     4   1   2.362   1   1   1   H29   bmse000525   1    
     4   1   2.362   1   1   1   H30   bmse000525   1    
     4   1   2.362   1   1   1   H23   bmse000525   1    
     4   1   2.362   1   1   1   H24   bmse000525   1    
     5   1   2.098   1   1   1   H31   bmse000525   1    
     5   1   2.098   1   1   1   H27   bmse000525   1    
     5   1   2.098   1   1   1   H28   bmse000525   1    
     5   1   2.098   1   1   1   H29   bmse000525   1    
     5   1   2.098   1   1   1   H30   bmse000525   1    
     5   1   2.098   1   1   1   H19   bmse000525   1    
     5   1   2.098   1   1   1   H20   bmse000525   1    
     6   1   1.924   1   1   1   H32   bmse000525   1    
     7   1   1.529   1   1   1   H25   bmse000525   1    
     7   1   1.529   1   1   1   H26   bmse000525   1    
     7   1   1.529   1   1   1   H23   bmse000525   1    
     7   1   1.529   1   1   1   H24   bmse000525   1    
     8   1   0.960   1   1   1   H18   bmse000525   1    
     8   1   0.960   1   1   1   H16   bmse000525   1    
     8   1   0.960   1   1   1   H17   bmse000525   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000525   1    
     2    bmse000525   1    
     3    bmse000525   1    
     4    bmse000525   1    
     5    bmse000525   1    
     6    bmse000525   1    
     7    bmse000525   1    
     8    bmse000525   1    
     9    bmse000525   1    
     10   bmse000525   1    
     11   bmse000525   1    
     12   bmse000525   1    
     13   bmse000525   1    
     14   bmse000525   1    
     15   bmse000525   1    
     16   bmse000525   1    
     17   bmse000525   1    
     18   bmse000525   1    
     19   bmse000525   1    
     20   bmse000525   1    
     21   bmse000525   1    
     22   bmse000525   1    
     23   bmse000525   1    
     24   bmse000525   1    
     25   bmse000525   1    
     26   bmse000525   1    
     27   bmse000525   1    
     28   bmse000525   1    
     29   bmse000525   1    
     30   bmse000525   1    
     31   bmse000525   1    
     32   bmse000525   1    
     33   bmse000525   1    
     34   bmse000525   1    
     35   bmse000525   1    
     36   bmse000525   1    
     37   bmse000525   1    
     38   bmse000525   1    
     39   bmse000525   1    
     40   bmse000525   1    
     41   bmse000525   1    
     42   bmse000525   1    
     43   bmse000525   1    
     44   bmse000525   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    5.077     Height   bmse000525   1    
     2    10.803    Height   bmse000525   1    
     3    12.790    Height   bmse000525   1    
     4    7.219     Height   bmse000525   1    
     5    6.529     Height   bmse000525   1    
     6    13.333    Height   bmse000525   1    
     7    11.104    Height   bmse000525   1    
     8    11.184    Height   bmse000525   1    
     9    5.334     Height   bmse000525   1    
     10   23.325    Height   bmse000525   1    
     11   27.156    Height   bmse000525   1    
     12   16.904    Height   bmse000525   1    
     13   34.174    Height   bmse000525   1    
     14   41.425    Height   bmse000525   1    
     15   67.698    Height   bmse000525   1    
     16   59.240    Height   bmse000525   1    
     17   38.424    Height   bmse000525   1    
     18   43.358    Height   bmse000525   1    
     19   28.064    Height   bmse000525   1    
     20   17.172    Height   bmse000525   1    
     21   12.517    Height   bmse000525   1    
     22   13.473    Height   bmse000525   1    
     23   14.697    Height   bmse000525   1    
     24   12.928    Height   bmse000525   1    
     25   17.437    Height   bmse000525   1    
     26   12.779    Height   bmse000525   1    
     27   10.706    Height   bmse000525   1    
     28   13.675    Height   bmse000525   1    
     29   26.952    Height   bmse000525   1    
     30   38.777    Height   bmse000525   1    
     31   28.566    Height   bmse000525   1    
     32   10.653    Height   bmse000525   1    
     33   14.424    Height   bmse000525   1    
     34   15.765    Height   bmse000525   1    
     35   15.190    Height   bmse000525   1    
     36   11.011    Height   bmse000525   1    
     37   11.131    Height   bmse000525   1    
     38   15.839    Height   bmse000525   1    
     39   12.455    Height   bmse000525   1    
     40   10.159    Height   bmse000525   1    
     41   10.431    Height   bmse000525   1    
     42   52.028    Height   bmse000525   1    
     43   101.561   Height   bmse000525   1    
     44   51.240    Height   bmse000525   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   5.493   bmse000525   1    
     2    1   5.478   bmse000525   1    
     3    1   5.457   bmse000525   1    
     4    1   5.443   bmse000525   1    
     5    1   5.286   bmse000525   1    
     6    1   5.271   bmse000525   1    
     7    1   5.252   bmse000525   1    
     8    1   5.249   bmse000525   1    
     9    1   5.234   bmse000525   1    
     10   1   2.790   bmse000525   1    
     11   1   2.767   bmse000525   1    
     12   1   2.417   bmse000525   1    
     13   1   2.400   bmse000525   1    
     14   1   2.390   bmse000525   1    
     15   1   2.379   bmse000525   1    
     16   1   2.362   bmse000525   1    
     17   1   2.337   bmse000525   1    
     18   1   2.332   bmse000525   1    
     19   1   2.308   bmse000525   1    
     20   1   2.286   bmse000525   1    
     21   1   2.275   bmse000525   1    
     22   1   2.168   bmse000525   1    
     23   1   2.151   bmse000525   1    
     24   1   2.145   bmse000525   1    
     25   1   2.130   bmse000525   1    
     26   1   2.113   bmse000525   1    
     27   1   2.107   bmse000525   1    
     28   1   2.090   bmse000525   1    
     29   1   2.073   bmse000525   1    
     30   1   2.057   bmse000525   1    
     31   1   2.043   bmse000525   1    
     32   1   2.029   bmse000525   1    
     33   1   1.932   bmse000525   1    
     34   1   1.923   bmse000525   1    
     35   1   1.914   bmse000525   1    
     36   1   1.550   bmse000525   1    
     37   1   1.546   bmse000525   1    
     38   1   1.529   bmse000525   1    
     39   1   1.522   bmse000525   1    
     40   1   1.510   bmse000525   1    
     41   1   1.506   bmse000525   1    
     42   1   0.976   bmse000525   1    
     43   1   0.961   bmse000525   1    
     44   1   0.946   bmse000525   1    

   stop_

save_

save_spectral_peak_13C
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_13C
   _Spectral_peak_list.Entry_ID                       bmse000525
   _Spectral_peak_list.ID                             2
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  3
   _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'   30303.0303030303   bmse000525   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

     2   $software_2   bmse000525   2    
     4   $software_4   bmse000525   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000525   2    
     2    bmse000525   2    
     3    bmse000525   2    
     4    bmse000525   2    
     5    bmse000525   2    
     6    bmse000525   2    
     7    bmse000525   2    
     8    bmse000525   2    
     9    bmse000525   2    
     10   bmse000525   2    
     11   bmse000525   2    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1    1   219.006   bmse000525   2    
     2    1   178.169   bmse000525   2    
     3    1   134.256   bmse000525   2    
     4    1   124.797   bmse000525   2    
     5    1   53.863    bmse000525   2    
     6    1   38.720    bmse000525   2    
     7    1   37.744    bmse000525   2    
     8    1   27.183    bmse000525   2    
     9    1   25.471    bmse000525   2    
     10   1   20.598    bmse000525   2    
     11   1   14.097    bmse000525   2    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_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   219.006   1   1   1   C11   bmse000525   2    
     2    1   178.169   1   1   1   C12   bmse000525   2    
     3    1   134.256   1   1   1   C3    bmse000525   2    
     4    1   124.797   1   1   1   C4    bmse000525   2    
     5    1   53.863    1   1   1   C10   bmse000525   2    
     6    1   38.720    1   1   1   C7    bmse000525   2    
     6    1   38.720    1   1   1   C8    bmse000525   2    
     7    1   37.744    1   1   1   C9    bmse000525   2    
     7    1   37.744    1   1   1   C7    bmse000525   2    
     7    1   37.744    1   1   1   C8    bmse000525   2    
     8    1   27.183    1   1   1   C6    bmse000525   2    
     8    1   27.183    1   1   1   C5    bmse000525   2    
     9    1   25.471    1   1   1   C6    bmse000525   2    
     9    1   25.471    1   1   1   C5    bmse000525   2    
     10   1   20.598    1   1   1   C2    bmse000525   2    
     11   1   14.097    1   1   1   C1    bmse000525   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000525   2    
     2    bmse000525   2    
     3    bmse000525   2    
     4    bmse000525   2    
     5    bmse000525   2    
     6    bmse000525   2    
     7    bmse000525   2    
     8    bmse000525   2    
     9    bmse000525   2    
     10   bmse000525   2    
     11   bmse000525   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    26.590    Height   bmse000525   2    
     2    23.029    Height   bmse000525   2    
     3    59.955    Height   bmse000525   2    
     4    52.450    Height   bmse000525   2    
     5    70.496    Height   bmse000525   2    
     6    47.434    Height   bmse000525   2    
     7    101.174   Height   bmse000525   2    
     8    51.351    Height   bmse000525   2    
     9    58.008    Height   bmse000525   2    
     10   41.846    Height   bmse000525   2    
     11   37.971    Height   bmse000525   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   219.002   bmse000525   2    
     2    1   178.172   bmse000525   2    
     3    1   134.266   bmse000525   2    
     4    1   124.806   bmse000525   2    
     5    1   53.884    bmse000525   2    
     6    1   38.740    bmse000525   2    
     7    1   37.768    bmse000525   2    
     8    1   27.200    bmse000525   2    
     9    1   25.495    bmse000525   2    
     10   1   20.618    bmse000525   2    
     11   1   14.124    bmse000525   2    

   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                       bmse000525
   _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                  4
   _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'   28943.5600578871   bmse000525   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

     2   $software_2   bmse000525   3    
     4   $software_4   bmse000525   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000525   3    
     2   bmse000525   3    
     3   bmse000525   3    
     4   bmse000525   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   134.256   bmse000525   3    
     2   1   124.796   bmse000525   3    
     3   1   53.865    bmse000525   3    
     4   1   37.750    bmse000525   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_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   134.256   1   1   1   C3    bmse000525   3    
     2   1   124.796   1   1   1   C4    bmse000525   3    
     3   1   53.865    1   1   1   C10   bmse000525   3    
     4   1   37.750    1   1   1   C9    bmse000525   3    

   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                       bmse000525
   _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 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'   28943.5600578871   bmse000525   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

     2   $software_2   bmse000525   4    
     4   $software_4   bmse000525   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000525   4    
     2    bmse000525   4    
     3    bmse000525   4    
     4    bmse000525   4    
     5    bmse000525   4    
     6    bmse000525   4    
     7    bmse000525   4    
     8    bmse000525   4    
     9    bmse000525   4    
     10   bmse000525   4    

   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   134.256   positive   bmse000525   4    
     2    1   124.796   positive   bmse000525   4    
     3    1   53.865    positive   bmse000525   4    
     4    1   38.720    negative   bmse000525   4    
     5    1   37.750    positive   bmse000525   4    
     6    1   37.736    negative   bmse000525   4    
     7    1   27.187    negative   bmse000525   4    
     8    1   25.472    negative   bmse000525   4    
     9    1   20.595    negative   bmse000525   4    
     10   1   14.101    positive   bmse000525   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_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   134.256   1   1   1   C3    bmse000525   4    
     2    1   124.796   1   1   1   C4    bmse000525   4    
     3    1   53.865    1   1   1   C10   bmse000525   4    
     4    1   38.720    1   1   1   C7    bmse000525   4    
     4    1   38.720    1   1   1   C8    bmse000525   4    
     5    1   37.750    1   1   1   C9    bmse000525   4    
     6    1   37.736    1   1   1   C7    bmse000525   4    
     6    1   37.736    1   1   1   C8    bmse000525   4    
     7    1   27.187    1   1   1   C6    bmse000525   4    
     7    1   27.187    1   1   1   C5    bmse000525   4    
     8    1   25.472    1   1   1   C6    bmse000525   4    
     8    1   25.472    1   1   1   C5    bmse000525   4    
     9    1   20.595    1   1   1   C2    bmse000525   4    
     10   1   14.101    1   1   1   C1    bmse000525   4    

   stop_

save_

save_spectral_peak_1H_13C_HSQC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H_13C_HSQC
   _Spectral_peak_list.Entry_ID                       bmse000525
   _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                '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'   4699.24812030075   bmse000525   5    
     2   C   13   'Full C'   21367.5213675214   bmse000525   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   bmse000525   5    
     3   $software_3   bmse000525   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000525   5    
     2    bmse000525   5    
     3    bmse000525   5    
     4    bmse000525   5    
     5    bmse000525   5    
     6    bmse000525   5    
     7    bmse000525   5    
     8    bmse000525   5    
     9    bmse000525   5    
     10   bmse000525   5    
     11   bmse000525   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   5.466     bmse000525   5    
     1    2   134.575   bmse000525   5    
     2    1   5.260     bmse000525   5    
     2    2   125.283   bmse000525   5    
     3    1   1.924     bmse000525   5    
     3    2   54.205    bmse000525   5    
     4    1   2.783     bmse000525   5    
     4    2   38.973    bmse000525   5    
     5    1   2.354     bmse000525   5    
     5    2   38.273    bmse000525   5    
     6    1   2.133     bmse000525   5    
     6    2   38.252    bmse000525   5    
     7    1   2.301     bmse000525   5    
     7    2   27.624    bmse000525   5    
     8    1   1.533     bmse000525   5    
     8    2   27.641    bmse000525   5    
     9    1   2.386     bmse000525   5    
     9    2   25.638    bmse000525   5    
     10   1   2.059     bmse000525   5    
     10   2   21.000    bmse000525   5    
     11   1   0.964     bmse000525   5    
     11   2   14.355    bmse000525   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_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   5.466     1   1   1   H21   bmse000525   5    
     1    2   134.575   1   1   1   C3    bmse000525   5    
     2    1   5.260     1   1   1   H22   bmse000525   5    
     2    2   125.283   1   1   1   C4    bmse000525   5    
     3    1   1.924     1   1   1   H32   bmse000525   5    
     3    2   54.205    1   1   1   C10   bmse000525   5    
     4    1   2.783     1   1   1   H27   bmse000525   5    
     4    1   2.783     1   1   1   H28   bmse000525   5    
     4    1   2.783     1   1   1   H29   bmse000525   5    
     4    1   2.783     1   1   1   H30   bmse000525   5    
     4    2   38.973    1   1   1   C7    bmse000525   5    
     4    2   38.973    1   1   1   C8    bmse000525   5    
     5    1   2.354     1   1   1   H31   bmse000525   5    
     5    1   2.354     1   1   1   H25   bmse000525   5    
     5    1   2.354     1   1   1   H26   bmse000525   5    
     5    1   2.354     1   1   1   H27   bmse000525   5    
     5    1   2.354     1   1   1   H28   bmse000525   5    
     5    1   2.354     1   1   1   H29   bmse000525   5    
     5    1   2.354     1   1   1   H30   bmse000525   5    
     5    1   2.354     1   1   1   H23   bmse000525   5    
     5    1   2.354     1   1   1   H24   bmse000525   5    
     5    1   2.354     1   1   1   H19   bmse000525   5    
     5    1   2.354     1   1   1   H20   bmse000525   5    
     5    2   38.273    1   1   1   C9    bmse000525   5    
     5    2   38.273    1   1   1   C7    bmse000525   5    
     5    2   38.273    1   1   1   C8    bmse000525   5    
     6    1   2.133     1   1   1   H31   bmse000525   5    
     6    1   2.133     1   1   1   H25   bmse000525   5    
     6    1   2.133     1   1   1   H26   bmse000525   5    
     6    1   2.133     1   1   1   H27   bmse000525   5    
     6    1   2.133     1   1   1   H28   bmse000525   5    
     6    1   2.133     1   1   1   H29   bmse000525   5    
     6    1   2.133     1   1   1   H30   bmse000525   5    
     6    1   2.133     1   1   1   H23   bmse000525   5    
     6    1   2.133     1   1   1   H24   bmse000525   5    
     6    1   2.133     1   1   1   H19   bmse000525   5    
     6    1   2.133     1   1   1   H20   bmse000525   5    
     6    2   38.252    1   1   1   C9    bmse000525   5    
     6    2   38.252    1   1   1   C7    bmse000525   5    
     6    2   38.252    1   1   1   C8    bmse000525   5    
     7    1   2.301     1   1   1   H25   bmse000525   5    
     7    1   2.301     1   1   1   H26   bmse000525   5    
     7    1   2.301     1   1   1   H23   bmse000525   5    
     7    1   2.301     1   1   1   H22   bmse000525   5    
     7    2   27.624    1   1   1   C6    bmse000525   5    
     7    2   27.624    1   1   1   C5    bmse000525   5    
     8    1   1.533     1   1   1   H25   bmse000525   5    
     8    1   1.533     1   1   1   H26   bmse000525   5    
     8    1   1.533     1   1   1   H23   bmse000525   5    
     8    1   1.533     1   1   1   H22   bmse000525   5    
     8    2   27.641    1   1   1   C6    bmse000525   5    
     8    2   27.641    1   1   1   C5    bmse000525   5    
     9    1   2.386     1   1   1   H25   bmse000525   5    
     9    1   2.386     1   1   1   H26   bmse000525   5    
     9    1   2.386     1   1   1   H23   bmse000525   5    
     9    1   2.386     1   1   1   H22   bmse000525   5    
     9    2   25.638    1   1   1   C6    bmse000525   5    
     9    2   25.638    1   1   1   C5    bmse000525   5    
     10   1   2.059     1   1   1   H31   bmse000525   5    
     10   1   2.059     1   1   1   H27   bmse000525   5    
     10   1   2.059     1   1   1   H28   bmse000525   5    
     10   1   2.059     1   1   1   H29   bmse000525   5    
     10   1   2.059     1   1   1   H30   bmse000525   5    
     10   1   2.059     1   1   1   H19   bmse000525   5    
     10   1   2.059     1   1   1   H20   bmse000525   5    
     10   2   21.000    1   1   1   C2    bmse000525   5    
     11   1   0.964     1   1   1   H18   bmse000525   5    
     11   1   0.964     1   1   1   H16   bmse000525   5    
     11   1   0.964     1   1   1   H17   bmse000525   5    
     11   2   14.355    1   1   1   C1    bmse000525   5    

   stop_

save_