data_bmse000148

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000148
   _Entry.Title                         diethyl_oxalacetate
   _Entry.Version_type                  update
   _Entry.Submission_date               2006-02-23
   _Entry.Accession_date                2006-02-23
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2006-02-23
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.21
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000148
   _Entry.BMRB_internal_directory_name  diethyl_oxalacetate

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

     1   Qiu         Cui        ?    bmse000148    
     2   Ian         Lewis      ?    bmse000148    
     3   Mark        Anderson   E.   bmse000148    
     4   Francisca   Jofre      ?    bmse000148    
     5   John        Markley    L.   bmse000148    

   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   bmse000148    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000148    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   35   bmse000148    
     '1H chemical shifts'    30   bmse000148    

   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'                                                            bmse000148    
     2    2007-07-13   2006-02-23   update     BMRB   '_Chem_comp_atom loop added to chem_comp saveframe'                                    bmse000148    
     3    2007-09-11   2006-02-23   update     BMRB   'STAR format corrections'                                                              bmse000148    
     4    2008-03-17   2006-02-23   update     BMRB   'Added, optionally populated, loop value _Peak_char.Coupling_pattern'                  bmse000148    
     5    2008-10-21   2006-02-23   update     BMRB   'Added assembly and entity information'                                                bmse000148    
     6    2008-11-03   2006-02-23   update     BMRB   'Altered tag names due to dictionary update'                                           bmse000148    
     7    2008-11-11   2006-02-23   update     BMRB   'corrected experiment IDs for some spectral peak lists'                                bmse000148    
     8    2009-07-20   2006-02-23   update     BMRB   'Updated the InChI string to match PubChem'                                            bmse000148    
     9    2010-07-22   2006-02-23   update     BMRB   'Removed bad 13C data and spectra'                                                     bmse000148    
     10   2010-10-08   2006-02-23   update     BMRB   'Removed empty loops for database compliance'                                          bmse000148    
     11   2010-11-09   2006-02-23   update     BMRB   'Reset sweep widths to those found in parameter files'                                 bmse000148    
     12   2011-04-04   2006-02-23   update     BMRB   'Added Provenance tag to chem_comp'                                                    bmse000148    
     13   2011-04-07   2006-02-23   update     BMRB   'Removed/fixed empty _Assigned_peak_chem_shift loops'                                  bmse000148    
     14   2011-04-11   2006-02-23   update     BMRB   'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char'                  bmse000148    
     15   2011-09-09   2006-02-23   update     BMRB   'Brought up to date with latest Dictionary'                                            bmse000148    
     16   2011-09-21   2006-02-23   update     BMRB   'Added base dir to data file path'                                                     bmse000148    
     17   2011-12-14   2006-02-23   update     BMRB   'Set Assembly.Name to match Chem_comp.name'                                            bmse000148    
     18   2012-09-13   2006-02-23   update     BMRB   'Added PubChem SID 85164977 to database loop'                                          bmse000148    
     19   2012-10-15   2006-02-23   update     BMRB   'removed existing spectral peaks'                                                      bmse000148    
     20   2012-10-15   2006-02-23   update     BMRB   'Updating or adding assignments'                                                       bmse000148    
     21   2012-10-17   2006-02-23   update     BMRB   'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000148    
     22   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000148    
     23   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse000148    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000148
   _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.   bmse000148   1    
     2    T.   Barrett      T.   ?    bmse000148   1    
     3    D.   Benson       D.   A.   bmse000148   1    
     4    S.   Bryant       S.   H.   bmse000148   1    
     5    K.   Canese       K.   ?    bmse000148   1    
     6    V.   Chetvenin    V.   ?    bmse000148   1    
     7    D.   Church       D.   M.   bmse000148   1    
     8    M.   DiCuccio     M.   ?    bmse000148   1    
     9    R.   Edgar        R.   ?    bmse000148   1    
     10   S.   Federhen     S.   ?    bmse000148   1    
     11   L.   Geer         L.   Y.   bmse000148   1    
     12   W.   Helmberg     W.   ?    bmse000148   1    
     13   Y.   Kapustin     Y.   ?    bmse000148   1    
     14   D.   Kenton       D.   L.   bmse000148   1    
     15   O.   Khovayko     O.   ?    bmse000148   1    
     16   D.   Lipman       D.   J.   bmse000148   1    
     17   T.   Madden       T.   L.   bmse000148   1    
     18   D.   Maglott      D.   R.   bmse000148   1    
     19   J.   Ostell       J.   ?    bmse000148   1    
     20   K.   Pruitt       K.   D.   bmse000148   1    
     21   G.   Schuler      G.   D.   bmse000148   1    
     22   L.   Schriml      L.   M.   bmse000148   1    
     23   E.   Sequeira     E.   ?    bmse000148   1    
     24   S.   Sherry       S.   T.   bmse000148   1    
     25   K.   Sirotkin     K.   ?    bmse000148   1    
     26   A.   Souvorov     A.   ?    bmse000148   1    
     27   G.   Starchenko   G.   ?    bmse000148   1    
     28   T.   Suzek        T.   O.   bmse000148   1    
     29   R.   Tatusov      R.   ?    bmse000148   1    
     30   T.   Tatusova     T.   A.   bmse000148   1    
     31   L.   Bagner       L.   ?    bmse000148   1    
     32   E.   Yaschenko    E.   ?    bmse000148   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000148
   _Assembly.ID                    1
   _Assembly.Name                  'Diethyl oxalacetate'
   _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   diethyl_oxalacetate   1   $diethyl_oxalacetate   yes   native   no   no   bmse000148   1    

   stop_

save_

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

save_diethyl_oxalacetate
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     diethyl_oxalacetate
   _Entity.Entry_ID                         bmse000148
   _Entity.ID                               1
   _Entity.Name                             'Diethyl oxalacetate'
   _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   bmse000148   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      bmse000148
   _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   $diethyl_oxalacetate   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000148   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      bmse000148
   _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   $diethyl_oxalacetate   'chemical synthesis'   bmse000148   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                         bmse000148
   _Chem_comp.ID                               1
   _Chem_comp.Provenance                       PubChem
   _Chem_comp.Name                             'Diethyl oxalacetate'
   _Chem_comp.Type                             non-polymer
   _Chem_comp.InChI_code                       InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3
   _Chem_comp.Paramagnetic                     no
   _Chem_comp.Aromatic                         no
   _Chem_comp.Formula                          'C8 H12 O5'
   _Chem_comp.Formula_weight                   188.1778800000
   _Chem_comp.Formula_mono_iso_wt_nat          188.068473496
   _Chem_comp.Formula_mono_iso_wt_13C          196.095312198
   _Chem_comp.Formula_mono_iso_wt_15N          188.068473496
   _Chem_comp.Formula_mono_iso_wt_13C_15N      196.095312198
   _Chem_comp.Image_file_name                  bmse000148.png
   _Chem_comp.Image_file_format                png
   _Chem_comp.Struct_file_name                 bmse000148.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

     'Diethyl oxalacetate'                           synonym   bmse000148   1    
     'Butanedioic acid, oxo-, diethyl ester (9CI)'   synonym   bmse000148   1    
     'Diethyl oxaloacetate'                          synonym   bmse000148   1    
     'Ethyl oxalacetate'                             synonym   bmse000148   1    
     'Oxalacetic acid, diethyl ester (8CI)'          synonym   bmse000148   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/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3   INCHI   na       na      bmse000148   1    
     InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3   INCHI   ALATIS   3.003   bmse000148   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

     'diethyl 2-oxobutanedioate'          IUPAC               bmse000148   1    
     '2-oxosuccinic acid diethyl ester'   IUPAC_TRADITIONAL   bmse000148   1    
     'diethyl 2-oxobutanedioate'          IUPAC_CAS           bmse000148   1    
     'diethyl 2-oxobutanedioate'          IUPAC_OPENEYE       bmse000148   1    
     'diethyl 2-oxobutanedioate'          IUPAC_SYSTEMATIC    bmse000148   1    

   stop_

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

     isomeric    CCOC(=O)CC(=O)C(=O)OCC   bmse000148   1    
     canonical   CCOC(=O)CC(=O)C(=O)OCC   bmse000148   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    0.2500    1    bmse000148   1    
     C3    C   2.8660    -0.2500   2    bmse000148   1    
     O12   O   3.7321    0.2500    3    bmse000148   1    
     C7    C   4.5981    -0.2500   4    bmse000148   1    
     O10   O   4.5981    -1.2500   5    bmse000148   1    
     C5    C   5.4641    0.2500    6    bmse000148   1    
     C6    C   6.3301    -0.2500   7    bmse000148   1    
     O9    O   6.3301    -1.2500   8    bmse000148   1    
     C8    C   7.1962    0.2500    9    bmse000148   1    
     O11   O   7.1962    1.2500    10   bmse000148   1    
     O13   O   8.0622    -0.2500   11   bmse000148   1    
     C4    C   8.9282    0.2500    12   bmse000148   1    
     C2    C   9.7942    -0.2500   13   bmse000148   1    
     H14   H   2.3100    0.7869    14   bmse000148   1    
     H16   H   1.4631    0.5600    15   bmse000148   1    
     H15   H   1.6900    -0.2869   16   bmse000148   1    
     H20   H   2.4675    -0.7249   17   bmse000148   1    
     H21   H   3.2646    -0.7249   18   bmse000148   1    
     H24   H   5.8626    0.7249    19   bmse000148   1    
     H25   H   5.0656    0.7249    20   bmse000148   1    
     H22   H   9.3267    0.7249    21   bmse000148   1    
     H23   H   8.5297    0.7249    22   bmse000148   1    
     H19   H   9.4842    -0.7869   23   bmse000148   1    
     H17   H   10.3312   -0.5600   24   bmse000148   1    
     H18   H   10.1042   0.2869    25   bmse000148   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     bmse000148   1    
     C3    C2    BMRB     bmse000148   1    
     O12   O3    BMRB     bmse000148   1    
     C7    C4    BMRB     bmse000148   1    
     O10   O5    BMRB     bmse000148   1    
     C5    C6    BMRB     bmse000148   1    
     C6    C7    BMRB     bmse000148   1    
     O9    O8    BMRB     bmse000148   1    
     C8    C9    BMRB     bmse000148   1    
     O11   O10   BMRB     bmse000148   1    
     O13   O11   BMRB     bmse000148   1    
     C4    C12   BMRB     bmse000148   1    
     C2    C13   BMRB     bmse000148   1    
     H14   H14   BMRB     bmse000148   1    
     H16   H15   BMRB     bmse000148   1    
     H15   H16   BMRB     bmse000148   1    
     H20   H17   BMRB     bmse000148   1    
     H21   H18   BMRB     bmse000148   1    
     H24   H19   BMRB     bmse000148   1    
     H25   H20   BMRB     bmse000148   1    
     H22   H21   BMRB     bmse000148   1    
     H23   H22   BMRB     bmse000148   1    
     H19   H23   BMRB     bmse000148   1    
     H17   H24   BMRB     bmse000148   1    
     H18   H25   BMRB     bmse000148   1    
     C1    C1    ALATIS   bmse000148   1    
     C3    C3    ALATIS   bmse000148   1    
     O12   O12   ALATIS   bmse000148   1    
     C7    C7    ALATIS   bmse000148   1    
     O10   O10   ALATIS   bmse000148   1    
     C5    C5    ALATIS   bmse000148   1    
     C6    C6    ALATIS   bmse000148   1    
     O9    O9    ALATIS   bmse000148   1    
     C8    C8    ALATIS   bmse000148   1    
     O11   O11   ALATIS   bmse000148   1    
     O13   O13   ALATIS   bmse000148   1    
     C4    C4    ALATIS   bmse000148   1    
     C2    C2    ALATIS   bmse000148   1    
     H14   H14   ALATIS   bmse000148   1    
     H16   H16   ALATIS   bmse000148   1    
     H15   H15   ALATIS   bmse000148   1    
     H20   H20   ALATIS   bmse000148   1    
     H21   H21   ALATIS   bmse000148   1    
     H24   H24   ALATIS   bmse000148   1    
     H25   H25   ALATIS   bmse000148   1    
     H22   H22   ALATIS   bmse000148   1    
     H23   H23   ALATIS   bmse000148   1    
     H19   H19   ALATIS   bmse000148   1    
     H17   H17   ALATIS   bmse000148   1    
     H18   H18   ALATIS   bmse000148   1    

   stop_

   loop_
      _Chem_comp_bond.ID
      _Chem_comp_bond.Type
      _Chem_comp_bond.Value_order
      _Chem_comp_bond.Atom_ID_1
      _Chem_comp_bond.Atom_ID_2
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

     1    covalent   SING   C1    C3    bmse000148   1    
     2    covalent   SING   C1    H14   bmse000148   1    
     3    covalent   SING   C1    H16   bmse000148   1    
     4    covalent   SING   C1    H15   bmse000148   1    
     5    covalent   SING   C3    O12   bmse000148   1    
     6    covalent   SING   C3    H20   bmse000148   1    
     7    covalent   SING   C3    H21   bmse000148   1    
     8    covalent   SING   O12   C7    bmse000148   1    
     9    covalent   DOUB   C7    O10   bmse000148   1    
     10   covalent   SING   C7    C5    bmse000148   1    
     11   covalent   SING   C5    C6    bmse000148   1    
     12   covalent   SING   C5    H24   bmse000148   1    
     13   covalent   SING   C5    H25   bmse000148   1    
     14   covalent   DOUB   C6    O9    bmse000148   1    
     15   covalent   SING   C6    C8    bmse000148   1    
     16   covalent   DOUB   C8    O11   bmse000148   1    
     17   covalent   SING   C8    O13   bmse000148   1    
     18   covalent   SING   O13   C4    bmse000148   1    
     19   covalent   SING   C4    C2    bmse000148   1    
     20   covalent   SING   C4    H22   bmse000148   1    
     21   covalent   SING   C4    H23   bmse000148   1    
     22   covalent   SING   C2    H19   bmse000148   1    
     23   covalent   SING   C2    H17   bmse000148   1    
     24   covalent   SING   C2    H18   bmse000148   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          85164977    sid                 'Diethyl oxalacetate'   'matching entry'   bmse000148   1    
     no   PubChem          209052      sid                 'Diethyl oxalacetate'   'matching entry'   bmse000148   1    
     no   PubChem          66951       cid                 'Diethyl oxalacetate'   'matching entry'   bmse000148   1    
     no   'CAS Registry'   108-56-5    'registry number'   'Diethyl oxalacetate'   'matching entry'   bmse000148   1    
     no   EINECS           203-594-1   ?                   'Diethyl oxalacetate'   'matching entry'   bmse000148   1    
     no   NSC              68476       ?                   'Diethyl oxalacetate'   'matching entry'   bmse000148   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   bmse000148   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000148
   _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   'Diethyl oxalacetate'   'natural abundance'   1   $diethyl_oxalacetate   Solute      100   mM   Fluka   'Diethyl oxalacetate sodium salt'   354129   bmse000148   1    
     2   D2O                     ?                     1   ?                      Solvent     100   %    ?       ?                                   ?        bmse000148   1    
     3   'sodium phosphate'      ?                     1   ?                      Buffer      50    mM   ?       ?                                   ?        bmse000148   1    
     4   'sodium azide'          ?                     1   ?                      Cytocide    500   uM   ?       ?                                   ?        bmse000148   1    
     5   DSS                     ?                     1   ?                      Reference   500   uM   ?       ?                                   ?        bmse000148   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      bmse000148
   _Sample_condition_list.ID            1

   loop_
      _Sample_condition_variable.Type
      _Sample_condition_variable.Val
      _Sample_condition_variable.Val_units
      _Sample_condition_variable.Entry_ID
      _Sample_condition_variable.Sample_condition_list_ID

     pH            7.4   pH   bmse000148   1    
     temperature   298   K    bmse000148   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000148
   _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'   bmse000148   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Processing   bmse000148   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000148
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000148   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000148   2    
     Processing        bmse000148   2    
     'Data analysis'   bmse000148   2    
     'Peak picking'    bmse000148   2    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      bmse000148
   _Software.ID            3
   _Software.Name          TopSpin
   _Software.Version       2.1

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000148   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000148   3    
     Processing        bmse000148   3    
     'Data analysis'   bmse000148   3    
     'Peak picking'    bmse000148   3    

   stop_

save_

#########################
#  Experimental detail  #
#########################

    ##################################
    #  NMR Spectrometer definitions  #
    ##################################

save_Bruker_DMX_400
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_400
   _NMR_spectrometer.Entry_ID        bmse000148
   _NMR_spectrometer.ID              1
   _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      bmse000148
   _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_400   bmse000148   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000148   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000148   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000148   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000148   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000148   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'   bmse000148   1    
     1   1H.png            image/png        nmr/set01/spectra            'Spectral image'             bmse000148   1    
     2   HH_TOCSY          text/directory   nmr/set01/                   'NMR experiment directory'   bmse000148   1    
     2   HH_TOCSY.png      image/png        nmr/set01/spectra            'Spectral image'             bmse000148   1    
     3   13C               text/directory   nmr/set01/                   'NMR experiment directory'   bmse000148   1    
     4   DEPT_90           text/directory   nmr/set01/                   'NMR experiment directory'   bmse000148   1    
     5   DEPT_135          text/directory   nmr/set01/                   'NMR experiment directory'   bmse000148   1    
     5   00.png            image/png        nmr/set01/spectra/DEPT_135   'Spectral image'             bmse000148   1    
     5   01.png            image/png        nmr/set01/spectra/DEPT_135   'Spectral image'             bmse000148   1    
     6   1H_13C_HSQC       text/directory   nmr/set01/                   'NMR experiment directory'   bmse000148   1    
     6   1H_13C_HSQC.png   image/png        nmr/set01/spectra            'Spectral image'             bmse000148   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      bmse000148
   _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   bmse000148   1    
     C   13   DSS   'methyl protons'   ppm   0.00   ?          indirect   0.251449530   bmse000148   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                     bmse000148
   _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   bmse000148   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000148   1    
     3   '1D 13C'             1   $sample_1   bmse000148   1    
     4   '1D DEPT90'          1   $sample_1   bmse000148   1    
     5   '1D DEPT135'         1   $sample_1   bmse000148   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000148   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_3   bmse000148   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   19.505    4   C1    bmse000148   1    
     2    1   1   1   C1    C   13   16.435    4   C1    bmse000148   1    
     3    1   1   1   C1    C   13   16.026    4   C1    bmse000148   1    
     4    1   1   1   C1    C   13   15.831    4   C1    bmse000148   1    
     5    1   1   1   C3    C   13   66.403    4   C2    bmse000148   1    
     6    1   1   1   C3    C   13   64.807    4   C2    bmse000148   1    
     7    1   1   1   C3    C   13   63.225    4   C2    bmse000148   1    
     8    1   1   1   C3    C   13   60.143    4   C2    bmse000148   1    
     9    1   1   1   C7    C   13   175.410   4   C4    bmse000148   1    
     10   1   1   1   C7    C   13   174.309   4   C4    bmse000148   1    
     11   1   1   1   C7    C   13   173.433   4   C4    bmse000148   1    
     12   1   1   1   C7    C   13   168.105   4   C4    bmse000148   1    
     13   1   1   1   C7    C   13   163.075   4   C4    bmse000148   1    
     14   1   1   1   C5    C   13   66.403    4   C6    bmse000148   1    
     15   1   1   1   C5    C   13   64.807    4   C6    bmse000148   1    
     16   1   1   1   C5    C   13   63.225    4   C6    bmse000148   1    
     17   1   1   1   C5    C   13   60.143    4   C6    bmse000148   1    
     18   1   1   1   C6    C   13   175.410   4   C7    bmse000148   1    
     19   1   1   1   C6    C   13   174.309   4   C7    bmse000148   1    
     20   1   1   1   C6    C   13   173.433   4   C7    bmse000148   1    
     21   1   1   1   C6    C   13   168.105   4   C7    bmse000148   1    
     22   1   1   1   C6    C   13   163.075   4   C7    bmse000148   1    
     23   1   1   1   C8    C   13   175.410   4   C9    bmse000148   1    
     24   1   1   1   C8    C   13   174.309   4   C9    bmse000148   1    
     25   1   1   1   C8    C   13   173.433   4   C9    bmse000148   1    
     26   1   1   1   C8    C   13   168.105   4   C9    bmse000148   1    
     27   1   1   1   C8    C   13   163.075   4   C9    bmse000148   1    
     28   1   1   1   C4    C   13   66.403    4   C12   bmse000148   1    
     29   1   1   1   C4    C   13   64.807    4   C12   bmse000148   1    
     30   1   1   1   C4    C   13   63.225    4   C12   bmse000148   1    
     31   1   1   1   C4    C   13   60.143    4   C12   bmse000148   1    
     32   1   1   1   C2    C   13   19.505    4   C13   bmse000148   1    
     33   1   1   1   C2    C   13   16.435    4   C13   bmse000148   1    
     34   1   1   1   C2    C   13   16.026    4   C13   bmse000148   1    
     35   1   1   1   C2    C   13   15.831    4   C13   bmse000148   1    
     36   1   1   1   H14   H   1    1.250     4   H14   bmse000148   1    
     37   1   1   1   H14   H   1    1.171     4   H14   bmse000148   1    
     38   1   1   1   H16   H   1    1.250     4   H15   bmse000148   1    
     39   1   1   1   H16   H   1    1.171     4   H15   bmse000148   1    
     40   1   1   1   H15   H   1    1.250     4   H16   bmse000148   1    
     41   1   1   1   H15   H   1    1.171     4   H16   bmse000148   1    
     42   1   1   1   H20   H   1    4.211     4   H17   bmse000148   1    
     43   1   1   1   H20   H   1    4.118     4   H17   bmse000148   1    
     44   1   1   1   H20   H   1    3.642     4   H17   bmse000148   1    
     45   1   1   1   H21   H   1    4.211     4   H18   bmse000148   1    
     46   1   1   1   H21   H   1    4.118     4   H18   bmse000148   1    
     47   1   1   1   H21   H   1    3.642     4   H18   bmse000148   1    
     48   1   1   1   H24   H   1    4.211     4   H19   bmse000148   1    
     49   1   1   1   H24   H   1    4.118     4   H19   bmse000148   1    
     50   1   1   1   H24   H   1    3.642     4   H19   bmse000148   1    
     51   1   1   1   H25   H   1    4.211     4   H20   bmse000148   1    
     52   1   1   1   H25   H   1    4.118     4   H20   bmse000148   1    
     53   1   1   1   H25   H   1    3.642     4   H20   bmse000148   1    
     54   1   1   1   H22   H   1    4.211     4   H21   bmse000148   1    
     55   1   1   1   H22   H   1    4.118     4   H21   bmse000148   1    
     56   1   1   1   H22   H   1    3.642     4   H21   bmse000148   1    
     57   1   1   1   H23   H   1    4.211     4   H22   bmse000148   1    
     58   1   1   1   H23   H   1    4.118     4   H22   bmse000148   1    
     59   1   1   1   H23   H   1    3.642     4   H22   bmse000148   1    
     60   1   1   1   H19   H   1    1.250     4   H23   bmse000148   1    
     61   1   1   1   H19   H   1    1.171     4   H23   bmse000148   1    
     62   1   1   1   H17   H   1    1.250     4   H24   bmse000148   1    
     63   1   1   1   H17   H   1    1.171     4   H24   bmse000148   1    
     64   1   1   1   H18   H   1    1.250     4   H25   bmse000148   1    
     65   1   1   1   H18   H   1    1.171     4   H25   bmse000148   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                       bmse000148
   _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'   4807.69230769231   bmse000148   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   bmse000148   1    
     3   $software_3   bmse000148   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000148   1    
     2   bmse000148   1    
     3   bmse000148   1    
     4   bmse000148   1    
     5   bmse000148   1    

   stop_

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

     1   2   0.5   integration   bmse000148   1    
     2   1   0.5   integration   bmse000148   1    
     3   1   0.5   integration   bmse000148   1    
     4   3   0.5   integration   bmse000148   1    
     5   3   0.5   integration   bmse000148   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   4.211   m   bmse000148   1    
     2   1   4.118   q   bmse000148   1    
     3   1   3.642   q   bmse000148   1    
     4   1   1.250   m   bmse000148   1    
     5   1   1.171   t   bmse000148   1    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_assembly_ID
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   4.211   1   1   1   1   H20   bmse000148   1    
     1   1   4.211   1   1   1   1   H21   bmse000148   1    
     1   1   4.211   1   1   1   1   H24   bmse000148   1    
     1   1   4.211   1   1   1   1   H25   bmse000148   1    
     1   1   4.211   1   1   1   1   H22   bmse000148   1    
     1   1   4.211   1   1   1   1   H23   bmse000148   1    
     2   1   4.118   1   1   1   1   H20   bmse000148   1    
     2   1   4.118   1   1   1   1   H21   bmse000148   1    
     2   1   4.118   1   1   1   1   H24   bmse000148   1    
     2   1   4.118   1   1   1   1   H25   bmse000148   1    
     2   1   4.118   1   1   1   1   H22   bmse000148   1    
     2   1   4.118   1   1   1   1   H23   bmse000148   1    
     3   1   3.642   1   1   1   1   H20   bmse000148   1    
     3   1   3.642   1   1   1   1   H21   bmse000148   1    
     3   1   3.642   1   1   1   1   H24   bmse000148   1    
     3   1   3.642   1   1   1   1   H25   bmse000148   1    
     3   1   3.642   1   1   1   1   H22   bmse000148   1    
     3   1   3.642   1   1   1   1   H23   bmse000148   1    
     4   1   1.250   1   1   1   1   H14   bmse000148   1    
     4   1   1.250   1   1   1   1   H16   bmse000148   1    
     4   1   1.250   1   1   1   1   H15   bmse000148   1    
     4   1   1.250   1   1   1   1   H19   bmse000148   1    
     4   1   1.250   1   1   1   1   H17   bmse000148   1    
     4   1   1.250   1   1   1   1   H18   bmse000148   1    
     5   1   1.171   1   1   1   1   H14   bmse000148   1    
     5   1   1.171   1   1   1   1   H16   bmse000148   1    
     5   1   1.171   1   1   1   1   H15   bmse000148   1    
     5   1   1.171   1   1   1   1   H19   bmse000148   1    
     5   1   1.171   1   1   1   1   H17   bmse000148   1    
     5   1   1.171   1   1   1   1   H18   bmse000148   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                       bmse000148
   _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'   25062.656641604   bmse000148   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   bmse000148   2    
     3   $software_3   bmse000148   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000148   2    
     2    bmse000148   2    
     3    bmse000148   2    
     4    bmse000148   2    
     5    bmse000148   2    
     6    bmse000148   2    
     7    bmse000148   2    
     8    bmse000148   2    
     9    bmse000148   2    
     10   bmse000148   2    
     11   bmse000148   2    
     12   bmse000148   2    
     13   bmse000148   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   175.410   bmse000148   2    
     2    1   174.309   bmse000148   2    
     3    1   173.433   bmse000148   2    
     4    1   168.105   bmse000148   2    
     5    1   163.075   bmse000148   2    
     6    1   66.403    bmse000148   2    
     7    1   64.807    bmse000148   2    
     8    1   63.225    bmse000148   2    
     9    1   60.143    bmse000148   2    
     10   1   19.505    bmse000148   2    
     11   1   16.435    bmse000148   2    
     12   1   16.026    bmse000148   2    
     13   1   15.831    bmse000148   2    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_assembly_ID
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1    1   175.410   1   1   1   1   C7   bmse000148   2    
     1    1   175.410   1   1   1   1   C6   bmse000148   2    
     1    1   175.410   1   1   1   1   C8   bmse000148   2    
     2    1   174.309   1   1   1   1   C7   bmse000148   2    
     2    1   174.309   1   1   1   1   C6   bmse000148   2    
     2    1   174.309   1   1   1   1   C8   bmse000148   2    
     3    1   173.433   1   1   1   1   C7   bmse000148   2    
     3    1   173.433   1   1   1   1   C6   bmse000148   2    
     3    1   173.433   1   1   1   1   C8   bmse000148   2    
     4    1   168.105   1   1   1   1   C7   bmse000148   2    
     4    1   168.105   1   1   1   1   C6   bmse000148   2    
     4    1   168.105   1   1   1   1   C8   bmse000148   2    
     5    1   163.075   1   1   1   1   C7   bmse000148   2    
     5    1   163.075   1   1   1   1   C6   bmse000148   2    
     5    1   163.075   1   1   1   1   C8   bmse000148   2    
     6    1   66.403    1   1   1   1   C4   bmse000148   2    
     6    1   66.403    1   1   1   1   C3   bmse000148   2    
     6    1   66.403    1   1   1   1   C5   bmse000148   2    
     7    1   64.807    1   1   1   1   C4   bmse000148   2    
     7    1   64.807    1   1   1   1   C3   bmse000148   2    
     7    1   64.807    1   1   1   1   C5   bmse000148   2    
     8    1   63.225    1   1   1   1   C4   bmse000148   2    
     8    1   63.225    1   1   1   1   C3   bmse000148   2    
     8    1   63.225    1   1   1   1   C5   bmse000148   2    
     9    1   60.143    1   1   1   1   C4   bmse000148   2    
     9    1   60.143    1   1   1   1   C3   bmse000148   2    
     9    1   60.143    1   1   1   1   C5   bmse000148   2    
     10   1   19.505    1   1   1   1   C1   bmse000148   2    
     10   1   19.505    1   1   1   1   C2   bmse000148   2    
     11   1   16.435    1   1   1   1   C1   bmse000148   2    
     11   1   16.435    1   1   1   1   C2   bmse000148   2    
     12   1   16.026    1   1   1   1   C1   bmse000148   2    
     12   1   16.026    1   1   1   1   C2   bmse000148   2    
     13   1   15.831    1   1   1   1   C1   bmse000148   2    
     13   1   15.831    1   1   1   1   C2   bmse000148   2    

   stop_

save_

save_spectral_peak_DEPT_135
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_DEPT_135
   _Spectral_peak_list.Entry_ID                       bmse000148
   _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                  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'   17123.2876712329   bmse000148   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   bmse000148   3    
     3   $software_3   bmse000148   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000148   3    
     2   bmse000148   3    
     3   bmse000148   3    
     4   bmse000148   3    
     5   bmse000148   3    
     6   bmse000148   3    
     7   bmse000148   3    
     8   bmse000148   3    

   stop_

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

     1   1   66.404   negative   bmse000148   3    
     2   1   64.809   negative   bmse000148   3    
     3   1   63.226   negative   bmse000148   3    
     4   1   60.145   negative   bmse000148   3    
     5   1   19.507   positive   bmse000148   3    
     6   1   16.435   positive   bmse000148   3    
     7   1   16.030   positive   bmse000148   3    
     8   1   15.835   positive   bmse000148   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   66.404   1   1   1   1   C4   bmse000148   3    
     1   1   66.404   1   1   1   1   C3   bmse000148   3    
     1   1   66.404   1   1   1   1   C5   bmse000148   3    
     2   1   64.809   1   1   1   1   C4   bmse000148   3    
     2   1   64.809   1   1   1   1   C3   bmse000148   3    
     2   1   64.809   1   1   1   1   C5   bmse000148   3    
     3   1   63.226   1   1   1   1   C4   bmse000148   3    
     3   1   63.226   1   1   1   1   C3   bmse000148   3    
     3   1   63.226   1   1   1   1   C5   bmse000148   3    
     4   1   60.145   1   1   1   1   C4   bmse000148   3    
     4   1   60.145   1   1   1   1   C3   bmse000148   3    
     4   1   60.145   1   1   1   1   C5   bmse000148   3    
     5   1   19.507   1   1   1   1   C1   bmse000148   3    
     5   1   19.507   1   1   1   1   C2   bmse000148   3    
     6   1   16.435   1   1   1   1   C1   bmse000148   3    
     6   1   16.435   1   1   1   1   C2   bmse000148   3    
     7   1   16.030   1   1   1   1   C1   bmse000148   3    
     7   1   16.030   1   1   1   1   C2   bmse000148   3    
     8   1   15.835   1   1   1   1   C1   bmse000148   3    
     8   1   15.835   1   1   1   1   C2   bmse000148   3    

   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                       bmse000148
   _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                  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'   4807.69230769231   bmse000148   4    
     2   C   13   'Full C'   6641.2086999834    bmse000148   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   bmse000148   4    
     3   $software_3   bmse000148   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000148   4    
     2    bmse000148   4    
     3    bmse000148   4    
     4    bmse000148   4    
     5    bmse000148   4    
     6    bmse000148   4    
     7    bmse000148   4    
     8    bmse000148   4    
     9    bmse000148   4    
     10   bmse000148   4    
     11   bmse000148   4    
     12   bmse000148   4    
     13   bmse000148   4    
     14   bmse000148   4    
     15   bmse000148   4    
     16   bmse000148   4    

   stop_

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

     1    1   4.210    1JCH   bmse000148   4    
     1    2   66.434   1JCH   bmse000148   4    
     2    1   4.083    1JCH   bmse000148   4    
     2    2   64.824   1JCH   bmse000148   4    
     3    1   4.175    1JCH   bmse000148   4    
     3    2   63.225   1JCH   bmse000148   4    
     4    1   4.151    1JCH   bmse000148   4    
     4    2   63.225   1JCH   bmse000148   4    
     5    1   3.624    1JCH   bmse000148   4    
     5    2   60.147   1JCH   bmse000148   4    
     6    1   3.601    1JCH   bmse000148   4    
     6    2   60.139   1JCH   bmse000148   4    
     7    1   1.152    1JCH   bmse000148   4    
     7    2   19.501   1JCH   bmse000148   4    
     8    1   1.126    1JCH   bmse000148   4    
     8    2   19.491   1JCH   bmse000148   4    
     9    1   1.242    1JCH   bmse000148   4    
     9    2   16.438   1JCH   bmse000148   4    
     10   1   1.149    1JCH   bmse000148   4    
     10   2   16.029   1JCH   bmse000148   4    
     11   1   1.126    1JCH   bmse000148   4    
     11   2   16.029   1JCH   bmse000148   4    
     12   1   1.208    1JCH   bmse000148   4    
     12   2   15.824   1JCH   bmse000148   4    
     13   1   1.184    1JCH   bmse000148   4    
     13   2   15.824   1JCH   bmse000148   4    
     14   1   1.206    LR     bmse000148   4    
     14   2   66.500   LR     bmse000148   4    
     15   1   1.150    LR     bmse000148   4    
     15   2   64.798   LR     bmse000148   4    
     16   1   1.244    LR     bmse000148   4    
     16   2   63.180   LR     bmse000148   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   4.210    1   1   1   1   H20   bmse000148   4    
     1    1   4.210    1   1   1   1   H21   bmse000148   4    
     1    1   4.210    1   1   1   1   H24   bmse000148   4    
     1    1   4.210    1   1   1   1   H25   bmse000148   4    
     1    1   4.210    1   1   1   1   H22   bmse000148   4    
     1    1   4.210    1   1   1   1   H23   bmse000148   4    
     1    2   66.434   1   1   1   1   C4    bmse000148   4    
     1    2   66.434   1   1   1   1   C3    bmse000148   4    
     1    2   66.434   1   1   1   1   C5    bmse000148   4    
     2    1   4.083    1   1   1   1   H20   bmse000148   4    
     2    1   4.083    1   1   1   1   H21   bmse000148   4    
     2    1   4.083    1   1   1   1   H24   bmse000148   4    
     2    1   4.083    1   1   1   1   H25   bmse000148   4    
     2    1   4.083    1   1   1   1   H22   bmse000148   4    
     2    1   4.083    1   1   1   1   H23   bmse000148   4    
     2    2   64.824   1   1   1   1   C4    bmse000148   4    
     2    2   64.824   1   1   1   1   C3    bmse000148   4    
     2    2   64.824   1   1   1   1   C5    bmse000148   4    
     3    1   4.175    1   1   1   1   H20   bmse000148   4    
     3    1   4.175    1   1   1   1   H21   bmse000148   4    
     3    1   4.175    1   1   1   1   H24   bmse000148   4    
     3    1   4.175    1   1   1   1   H25   bmse000148   4    
     3    1   4.175    1   1   1   1   H22   bmse000148   4    
     3    1   4.175    1   1   1   1   H23   bmse000148   4    
     3    2   63.225   1   1   1   1   C4    bmse000148   4    
     3    2   63.225   1   1   1   1   C3    bmse000148   4    
     3    2   63.225   1   1   1   1   C5    bmse000148   4    
     4    1   4.151    1   1   1   1   H20   bmse000148   4    
     4    1   4.151    1   1   1   1   H21   bmse000148   4    
     4    1   4.151    1   1   1   1   H24   bmse000148   4    
     4    1   4.151    1   1   1   1   H25   bmse000148   4    
     4    1   4.151    1   1   1   1   H22   bmse000148   4    
     4    1   4.151    1   1   1   1   H23   bmse000148   4    
     4    2   63.225   1   1   1   1   C4    bmse000148   4    
     4    2   63.225   1   1   1   1   C3    bmse000148   4    
     4    2   63.225   1   1   1   1   C5    bmse000148   4    
     5    1   3.624    1   1   1   1   H20   bmse000148   4    
     5    1   3.624    1   1   1   1   H21   bmse000148   4    
     5    1   3.624    1   1   1   1   H24   bmse000148   4    
     5    1   3.624    1   1   1   1   H25   bmse000148   4    
     5    1   3.624    1   1   1   1   H22   bmse000148   4    
     5    1   3.624    1   1   1   1   H23   bmse000148   4    
     5    2   60.147   1   1   1   1   C4    bmse000148   4    
     5    2   60.147   1   1   1   1   C3    bmse000148   4    
     5    2   60.147   1   1   1   1   C5    bmse000148   4    
     6    1   3.601    1   1   1   1   H20   bmse000148   4    
     6    1   3.601    1   1   1   1   H21   bmse000148   4    
     6    1   3.601    1   1   1   1   H24   bmse000148   4    
     6    1   3.601    1   1   1   1   H25   bmse000148   4    
     6    1   3.601    1   1   1   1   H22   bmse000148   4    
     6    1   3.601    1   1   1   1   H23   bmse000148   4    
     6    2   60.139   1   1   1   1   C4    bmse000148   4    
     6    2   60.139   1   1   1   1   C3    bmse000148   4    
     6    2   60.139   1   1   1   1   C5    bmse000148   4    
     7    1   1.152    1   1   1   1   H14   bmse000148   4    
     7    1   1.152    1   1   1   1   H16   bmse000148   4    
     7    1   1.152    1   1   1   1   H15   bmse000148   4    
     7    1   1.152    1   1   1   1   H19   bmse000148   4    
     7    1   1.152    1   1   1   1   H17   bmse000148   4    
     7    1   1.152    1   1   1   1   H18   bmse000148   4    
     7    2   19.501   1   1   1   1   C1    bmse000148   4    
     7    2   19.501   1   1   1   1   C2    bmse000148   4    
     8    1   1.126    1   1   1   1   H14   bmse000148   4    
     8    1   1.126    1   1   1   1   H16   bmse000148   4    
     8    1   1.126    1   1   1   1   H15   bmse000148   4    
     8    1   1.126    1   1   1   1   H19   bmse000148   4    
     8    1   1.126    1   1   1   1   H17   bmse000148   4    
     8    1   1.126    1   1   1   1   H18   bmse000148   4    
     8    2   19.491   1   1   1   1   C1    bmse000148   4    
     8    2   19.491   1   1   1   1   C2    bmse000148   4    
     9    1   1.242    1   1   1   1   H14   bmse000148   4    
     9    1   1.242    1   1   1   1   H16   bmse000148   4    
     9    1   1.242    1   1   1   1   H15   bmse000148   4    
     9    1   1.242    1   1   1   1   H19   bmse000148   4    
     9    1   1.242    1   1   1   1   H17   bmse000148   4    
     9    1   1.242    1   1   1   1   H18   bmse000148   4    
     9    2   16.438   1   1   1   1   C1    bmse000148   4    
     9    2   16.438   1   1   1   1   C2    bmse000148   4    
     10   1   1.149    1   1   1   1   H14   bmse000148   4    
     10   1   1.149    1   1   1   1   H16   bmse000148   4    
     10   1   1.149    1   1   1   1   H15   bmse000148   4    
     10   1   1.149    1   1   1   1   H19   bmse000148   4    
     10   1   1.149    1   1   1   1   H17   bmse000148   4    
     10   1   1.149    1   1   1   1   H18   bmse000148   4    
     10   2   16.029   1   1   1   1   C1    bmse000148   4    
     10   2   16.029   1   1   1   1   C2    bmse000148   4    
     11   1   1.126    1   1   1   1   H14   bmse000148   4    
     11   1   1.126    1   1   1   1   H16   bmse000148   4    
     11   1   1.126    1   1   1   1   H15   bmse000148   4    
     11   1   1.126    1   1   1   1   H19   bmse000148   4    
     11   1   1.126    1   1   1   1   H17   bmse000148   4    
     11   1   1.126    1   1   1   1   H18   bmse000148   4    
     11   2   16.029   1   1   1   1   C1    bmse000148   4    
     11   2   16.029   1   1   1   1   C2    bmse000148   4    
     12   1   1.208    1   1   1   1   H14   bmse000148   4    
     12   1   1.208    1   1   1   1   H16   bmse000148   4    
     12   1   1.208    1   1   1   1   H15   bmse000148   4    
     12   1   1.208    1   1   1   1   H19   bmse000148   4    
     12   1   1.208    1   1   1   1   H17   bmse000148   4    
     12   1   1.208    1   1   1   1   H18   bmse000148   4    
     12   2   15.824   1   1   1   1   C1    bmse000148   4    
     12   2   15.824   1   1   1   1   C2    bmse000148   4    
     13   1   1.184    1   1   1   1   H14   bmse000148   4    
     13   1   1.184    1   1   1   1   H16   bmse000148   4    
     13   1   1.184    1   1   1   1   H15   bmse000148   4    
     13   1   1.184    1   1   1   1   H19   bmse000148   4    
     13   1   1.184    1   1   1   1   H17   bmse000148   4    
     13   1   1.184    1   1   1   1   H18   bmse000148   4    
     13   2   15.824   1   1   1   1   C1    bmse000148   4    
     13   2   15.824   1   1   1   1   C2    bmse000148   4    
     14   1   1.206    1   1   1   1   H14   bmse000148   4    
     14   1   1.206    1   1   1   1   H16   bmse000148   4    
     14   1   1.206    1   1   1   1   H15   bmse000148   4    
     14   1   1.206    1   1   1   1   H19   bmse000148   4    
     14   1   1.206    1   1   1   1   H17   bmse000148   4    
     14   1   1.206    1   1   1   1   H18   bmse000148   4    
     14   2   66.500   1   1   1   1   C4    bmse000148   4    
     14   2   66.500   1   1   1   1   C3    bmse000148   4    
     14   2   66.500   1   1   1   1   C5    bmse000148   4    
     15   1   1.150    1   1   1   1   H14   bmse000148   4    
     15   1   1.150    1   1   1   1   H16   bmse000148   4    
     15   1   1.150    1   1   1   1   H15   bmse000148   4    
     15   1   1.150    1   1   1   1   H19   bmse000148   4    
     15   1   1.150    1   1   1   1   H17   bmse000148   4    
     15   1   1.150    1   1   1   1   H18   bmse000148   4    
     15   2   64.798   1   1   1   1   C4    bmse000148   4    
     15   2   64.798   1   1   1   1   C3    bmse000148   4    
     15   2   64.798   1   1   1   1   C5    bmse000148   4    
     16   1   1.244    1   1   1   1   H14   bmse000148   4    
     16   1   1.244    1   1   1   1   H16   bmse000148   4    
     16   1   1.244    1   1   1   1   H15   bmse000148   4    
     16   1   1.244    1   1   1   1   H19   bmse000148   4    
     16   1   1.244    1   1   1   1   H17   bmse000148   4    
     16   1   1.244    1   1   1   1   H18   bmse000148   4    
     16   2   63.180   1   1   1   1   C4    bmse000148   4    
     16   2   63.180   1   1   1   1   C3    bmse000148   4    
     16   2   63.180   1   1   1   1   C5    bmse000148   4    

   stop_

save_
