data_bmse000198

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000198
   _Entry.Title                         6_phosphogluconic_acid
   _Entry.Version_type                  update
   _Entry.Submission_date               2006-02-23
   _Entry.Accession_date                2006-02-23
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2006-02-23
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.21
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000198
   _Entry.BMRB_internal_directory_name  6_phosphogluconic_acid

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

     1   Qiu      Cui        ?    bmse000198    
     2   Ian      Lewis      ?    bmse000198    
     3   Gareth   Westler    ?    bmse000198    
     4   Mark     Anderson   E.   bmse000198    
     5   John     Markley    L.   bmse000198    

   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   bmse000198    

   stop_

   loop_
      _Release.Release_number
      _Release.Format_type
      _Release.Format_version
      _Release.Date
      _Release.Submission_date
      _Release.Type
      _Release.Author
      _Release.Detail
      _Release.Entry_ID

     1    .   .   2006-02-23   2006-02-23   original   BMRB     'Original spectra from MMC'                                                            bmse000198    
     2    .   .   2007-07-13   2006-02-23   update     BMRB     '_Chem_comp_atom loop added to chem_comp saveframe'                                    bmse000198    
     3    .   .   2007-09-11   2006-02-23   update     BMRB     'STAR format corrections'                                                              bmse000198    
     4    .   .   2007-10-03   2006-02-23   update     Author   'Transitions provided by Gareth Westler'                                               bmse000198    
     5    .   .   2008-03-17   2006-02-23   update     BMRB     'Added, optionally populated, loop value _Peak_char.Coupling_pattern'                  bmse000198    
     6    .   .   2008-10-21   2006-02-23   update     BMRB     'Added assembly and entity information'                                                bmse000198    
     7    .   .   2008-11-03   2006-02-23   update     BMRB     'Altered tag names due to dictionary update'                                           bmse000198    
     8    .   .   2009-07-20   2006-02-23   update     BMRB     'Updated the InChI string to match PubChem'                                            bmse000198    
     9    .   .   2010-10-08   2006-02-23   update     BMRB     'Removed empty loops for database compliance'                                          bmse000198    
     10   .   .   2010-11-09   2006-02-23   update     BMRB     'Reset sweep widths to those found in parameter files'                                 bmse000198    
     11   .   .   2010-11-30   2006-02-23   update     BMRB     'Added 1 PDB ID to Chem_comp_db_link'                                                  bmse000198    
     12   .   .   2011-04-04   2006-02-23   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000198    
     13   .   .   2011-04-07   2006-02-23   update     BMRB     'Removed/fixed empty _Assigned_peak_chem_shift loops'                                  bmse000198    
     14   .   .   2011-04-11   2006-02-23   update     BMRB     'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char'                  bmse000198    
     15   .   .   2011-09-09   2006-02-23   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000198    
     16   .   .   2011-09-21   2006-02-23   update     BMRB     'Added base dir to data file path'                                                     bmse000198    
     17   .   .   2011-12-14   2006-02-23   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000198    
     18   .   .   2012-09-13   2006-02-23   update     BMRB     'Added PubChem SID 85165016 to database loop'                                          bmse000198    
     19   .   .   2012-10-17   2006-02-23   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000198    
     20   .   .   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000198    
     21   .   .   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000198    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000198
   _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.   bmse000198   1    
     2    T.   Barrett      T.   ?    bmse000198   1    
     3    D.   Benson       D.   A.   bmse000198   1    
     4    S.   Bryant       S.   H.   bmse000198   1    
     5    K.   Canese       K.   ?    bmse000198   1    
     6    V.   Chetvenin    V.   ?    bmse000198   1    
     7    D.   Church       D.   M.   bmse000198   1    
     8    M.   DiCuccio     M.   ?    bmse000198   1    
     9    R.   Edgar        R.   ?    bmse000198   1    
     10   S.   Federhen     S.   ?    bmse000198   1    
     11   L.   Geer         L.   Y.   bmse000198   1    
     12   W.   Helmberg     W.   ?    bmse000198   1    
     13   Y.   Kapustin     Y.   ?    bmse000198   1    
     14   D.   Kenton       D.   L.   bmse000198   1    
     15   O.   Khovayko     O.   ?    bmse000198   1    
     16   D.   Lipman       D.   J.   bmse000198   1    
     17   T.   Madden       T.   L.   bmse000198   1    
     18   D.   Maglott      D.   R.   bmse000198   1    
     19   J.   Ostell       J.   ?    bmse000198   1    
     20   K.   Pruitt       K.   D.   bmse000198   1    
     21   G.   Schuler      G.   D.   bmse000198   1    
     22   L.   Schriml      L.   M.   bmse000198   1    
     23   E.   Sequeira     E.   ?    bmse000198   1    
     24   S.   Sherry       S.   T.   bmse000198   1    
     25   K.   Sirotkin     K.   ?    bmse000198   1    
     26   A.   Souvorov     A.   ?    bmse000198   1    
     27   G.   Starchenko   G.   ?    bmse000198   1    
     28   T.   Suzek        T.   O.   bmse000198   1    
     29   R.   Tatusov      R.   ?    bmse000198   1    
     30   T.   Tatusova     T.   A.   bmse000198   1    
     31   L.   Bagner       L.   ?    bmse000198   1    
     32   E.   Yaschenko    E.   ?    bmse000198   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000198
   _Assembly.ID                    1
   _Assembly.Name                  '6-Phosphogluconic 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   6_phosphogluconic_acid   1   $6_phosphogluconic_acid   yes   native   no   no   bmse000198   1    

   stop_

save_

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

save_6_phosphogluconic_acid
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     6_phosphogluconic_acid
   _Entity.Entry_ID                         bmse000198
   _Entity.ID                               1
   _Entity.Name                             '6-Phosphogluconic 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   bmse000198   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      bmse000198
   _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   $6_phosphogluconic_acid   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000198   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      bmse000198
   _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   $6_phosphogluconic_acid   'chemical synthesis'   bmse000198   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                     bmse000198
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         '6-Phosphogluconic acid'
   _Chem_comp.Type                         non-polymer
   _Chem_comp.InChI_code                   InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     no
   _Chem_comp.Formula                      'C6 H13 O10 P'
   _Chem_comp.Formula_weight               276.1351810000
   _Chem_comp.Formula_mono_iso_wt_nat      276.024633148
   _Chem_comp.Formula_mono_iso_wt_13C      282.044762175
   _Chem_comp.Formula_mono_iso_wt_15N      276.024633148
   _Chem_comp.Formula_mono_iso_wt_13C_15N  282.044762175
   _Chem_comp.Image_file_name              bmse000198.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000198.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

     'D-Gluconic acid 6-(dihydrogen phosphate)'   synonym   bmse000198   1    
     6-Phospho-D-gluconate                        synonym   bmse000198   1    
     6-Phosphogluconate                           synonym   bmse000198   1    
     'Gluconic acid-6-phosphate'                  synonym   bmse000198   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/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
;
INCHI   na       na      bmse000198   1    
     InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1    INCHI   ALATIS   3.003   bmse000198   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

     '(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid'   IUPAC   bmse000198   1    

   stop_

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

     isomeric    C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O   bmse000198   1    
     canonical   C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O                    bmse000198   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

     C6    C   3.4030    -0.2500   1    bmse000198   1    
     C5    C   4.2690    0.2500    2    bmse000198   1    
     C4    C   5.1350    -0.2500   3    bmse000198   1    
     C3    C   6.0010    0.2500    4    bmse000198   1    
     C2    C   6.8671    -0.2500   5    bmse000198   1    
     C1    C   7.7331    0.2500    6    bmse000198   1    
     O11   O   2.5369    0.2500    7    bmse000198   1    
     O12   O   3.4030    -1.2500   8    bmse000198   1    
     O10   O   4.2690    1.2500    9    bmse000198   1    
     O9    O   5.1350    -1.2500   10   bmse000198   1    
     O8    O   6.0010    1.2500    11   bmse000198   1    
     O7    O   6.8671    -1.2500   12   bmse000198   1    
     O16   O   8.5991    -0.2500   13   bmse000198   1    
     P17   P   9.4651    0.2500    14   bmse000198   1    
     O13   O   8.9651    1.1160    15   bmse000198   1    
     O14   O   10.3312   0.7500    16   bmse000198   1    
     O15   O   9.9651    -0.6160   17   bmse000198   1    
     H23   H   4.8059    0.5600    18   bmse000198   1    
     H22   H   5.6719    -0.5600   19   bmse000198   1    
     H21   H   6.5380    0.5600    20   bmse000198   1    
     H20   H   6.3301    -0.5600   21   bmse000198   1    
     H18   H   8.1316    0.7249    22   bmse000198   1    
     H19   H   7.3346    0.7249    23   bmse000198   1    
     H28   H   2.0000    -0.0600   24   bmse000198   1    
     H27   H   3.7321    1.5600    25   bmse000198   1    
     H26   H   4.5981    -1.5600   26   bmse000198   1    
     H25   H   6.5380    1.5600    27   bmse000198   1    
     H24   H   7.4040    -1.5600   28   bmse000198   1    
     H29   H   10.8681   0.4400    29   bmse000198   1    
     H30   H   9.6551    -1.1530   30   bmse000198   1    

   stop_

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

     C6    C1    BMRB     bmse000198   1    
     C5    C2    BMRB     bmse000198   1    
     C4    C3    BMRB     bmse000198   1    
     C3    C4    BMRB     bmse000198   1    
     C2    C5    BMRB     bmse000198   1    
     C1    C6    BMRB     bmse000198   1    
     O11   O7    BMRB     bmse000198   1    
     O12   O8    BMRB     bmse000198   1    
     O10   O9    BMRB     bmse000198   1    
     O9    O10   BMRB     bmse000198   1    
     O8    O11   BMRB     bmse000198   1    
     O7    O12   BMRB     bmse000198   1    
     O16   O13   BMRB     bmse000198   1    
     P17   P14   BMRB     bmse000198   1    
     O13   O15   BMRB     bmse000198   1    
     O14   O16   BMRB     bmse000198   1    
     O15   O17   BMRB     bmse000198   1    
     H23   H18   BMRB     bmse000198   1    
     H22   H19   BMRB     bmse000198   1    
     H21   H20   BMRB     bmse000198   1    
     H20   H21   BMRB     bmse000198   1    
     H18   H22   BMRB     bmse000198   1    
     H19   H23   BMRB     bmse000198   1    
     H28   H24   BMRB     bmse000198   1    
     H27   H25   BMRB     bmse000198   1    
     H26   H26   BMRB     bmse000198   1    
     H25   H27   BMRB     bmse000198   1    
     H24   H28   BMRB     bmse000198   1    
     H29   H29   BMRB     bmse000198   1    
     H30   H30   BMRB     bmse000198   1    
     C6    C6    ALATIS   bmse000198   1    
     C5    C5    ALATIS   bmse000198   1    
     C4    C4    ALATIS   bmse000198   1    
     C3    C3    ALATIS   bmse000198   1    
     C2    C2    ALATIS   bmse000198   1    
     C1    C1    ALATIS   bmse000198   1    
     O11   O11   ALATIS   bmse000198   1    
     O12   O12   ALATIS   bmse000198   1    
     O10   O10   ALATIS   bmse000198   1    
     O9    O9    ALATIS   bmse000198   1    
     O8    O8    ALATIS   bmse000198   1    
     O7    O7    ALATIS   bmse000198   1    
     O16   O16   ALATIS   bmse000198   1    
     P17   P17   ALATIS   bmse000198   1    
     O13   O13   ALATIS   bmse000198   1    
     O14   O14   ALATIS   bmse000198   1    
     O15   O15   ALATIS   bmse000198   1    
     H23   H23   ALATIS   bmse000198   1    
     H22   H22   ALATIS   bmse000198   1    
     H21   H21   ALATIS   bmse000198   1    
     H20   H20   ALATIS   bmse000198   1    
     H18   H18   ALATIS   bmse000198   1    
     H19   H19   ALATIS   bmse000198   1    
     H28   H28   ALATIS   bmse000198   1    
     H27   H27   ALATIS   bmse000198   1    
     H26   H26   ALATIS   bmse000198   1    
     H25   H25   ALATIS   bmse000198   1    
     H24   H24   ALATIS   bmse000198   1    
     H29   H29   ALATIS   bmse000198   1    
     H30   H30   ALATIS   bmse000198   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   C6    C5    bmse000198   1    
     2    covalent   SING   C6    O11   bmse000198   1    
     3    covalent   DOUB   C6    O12   bmse000198   1    
     4    covalent   SING   C5    C4    bmse000198   1    
     5    covalent   SING   C5    O10   bmse000198   1    
     6    covalent   SING   C5    H23   bmse000198   1    
     7    covalent   SING   C4    C3    bmse000198   1    
     8    covalent   SING   C4    O9    bmse000198   1    
     9    covalent   SING   C4    H22   bmse000198   1    
     10   covalent   SING   C3    C2    bmse000198   1    
     11   covalent   SING   C3    O8    bmse000198   1    
     12   covalent   SING   C3    H21   bmse000198   1    
     13   covalent   SING   C2    C1    bmse000198   1    
     14   covalent   SING   C2    O7    bmse000198   1    
     15   covalent   SING   C2    H20   bmse000198   1    
     16   covalent   SING   C1    O16   bmse000198   1    
     17   covalent   SING   C1    H18   bmse000198   1    
     18   covalent   SING   C1    H19   bmse000198   1    
     19   covalent   SING   O11   H28   bmse000198   1    
     20   covalent   SING   O10   H27   bmse000198   1    
     21   covalent   SING   O9    H26   bmse000198   1    
     22   covalent   SING   O8    H25   bmse000198   1    
     23   covalent   SING   O7    H24   bmse000198   1    
     24   covalent   SING   O16   P17   bmse000198   1    
     25   covalent   DOUB   P17   O13   bmse000198   1    
     26   covalent   SING   P17   O14   bmse000198   1    
     27   covalent   SING   P17   O15   bmse000198   1    
     28   covalent   SING   O14   H29   bmse000198   1    
     29   covalent   SING   O15   H30   bmse000198   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          85165016    sid                    '6-Phosphogluconic acid'   'matching entry'   bmse000198   1    
     no   PubChem          668246      sid                    '6-Phosphogluconic acid'   'matching entry'   bmse000198   1    
     no   PubChem          91493       cid                    '6-Phosphogluconic acid'   'matching entry'   bmse000198   1    
     no   PubChem          3638        sid                    '6-Phosphogluconic acid'   'matching entry'   bmse000198   1    
     no   KEGG             C00345      'compound ID'          '6-Phosphogluconic acid'   'matching entry'   bmse000198   1    
     no   'CAS Registry'   2464-13-3   'registry number'      '6-Phosphogluconic acid'   'matching entry'   bmse000198   1    
     no   'CAS Registry'   921-62-0    'registry number'      '6-Phosphogluconic acid'   'matching entry'   bmse000198   1    
     no   CHEBI            16863       ?                      '6-Phosphogluconic acid'   'matching entry'   bmse000198   1    
     no   EINECS           213-069-9   ?                      '6-Phosphogluconic acid'   'matching entry'   bmse000198   1    
     no   PDB              6PG         'Chemical Component'   '6-Phosphogluconic acid'   'matching entry'   bmse000198   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   bmse000198   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000198
   _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   6-Phospho-D-gluconate   'natural abundance'   1   $6_phosphogluconic_acid   Solute      100   mM   Sigma   '6-Phosphogluconic acid trisodium salt'   044K7004   bmse000198   1    
     2   D2O                     ?                     1   ?                         Solvent     100   %    ?       ?                                         ?          bmse000198   1    
     3   'sodium phosphate'      ?                     1   ?                         Buffer      50    mM   ?       ?                                         ?          bmse000198   1    
     4   'sodium azide'          ?                     1   ?                         Cytocide    500   uM   ?       ?                                         ?          bmse000198   1    
     5   DSS                     ?                     1   ?                         Reference   500   uM   ?       ?                                         ?          bmse000198   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      bmse000198
   _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   bmse000198   1    
     temperature   298   K    bmse000198   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000198
   _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'   bmse000198   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Processing   bmse000198   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000198
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000198   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000198   2    
     Processing        bmse000198   2    
     'Data analysis'   bmse000198   2    
     'Peak picking'    bmse000198   2    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      bmse000198
   _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'   bmse000198   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000198   3    
     'Peak picking'    bmse000198   3    

   stop_

save_

save_software_4
   _Software.Sf_category   software
   _Software.Sf_framecode  software_4
   _Software.Entry_ID      bmse000198
   _Software.ID            4
   _Software.Name          NUTS
   _Software.Version       '1D Version - 20060331'

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Acorn NMR Inc.'   bmse000198   4    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000198   4    
     'Peak picking'    bmse000198   4    

   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        bmse000198
   _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      bmse000198
   _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   bmse000198   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000198   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000198   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000198   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000198   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000198   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'   bmse000198   1    
     1   1H.list            text/plain       nmr/set01/transitions        'Peak list'                  bmse000198   1    
     1   1H.png             image/png        nmr/set01/spectra            'Spectral image'             bmse000198   1    
     2   HH_TOCSY           text/directory   nmr/set01/                   'NMR experiment directory'   bmse000198   1    
     2   HH_TOCSY.list      text/plain       nmr/set01/transitions        'Peak list'                  bmse000198   1    
     2   HH_TOCSY.png       image/png        nmr/set01/spectra            'Spectral image'             bmse000198   1    
     3   13C                text/directory   nmr/set01/                   'NMR experiment directory'   bmse000198   1    
     3   13C.list           text/plain       nmr/set01/transitions        'Peak list'                  bmse000198   1    
     3   13C.png            image/png        nmr/set01/spectra            'Spectral image'             bmse000198   1    
     4   DEPT_90            text/directory   nmr/set01/                   'NMR experiment directory'   bmse000198   1    
     4   DEPT_90.list       text/plain       nmr/set01/transitions        'Peak list'                  bmse000198   1    
     4   DEPT_90.png        image/png        nmr/set01/spectra            'Spectral image'             bmse000198   1    
     5   DEPT_135           text/directory   nmr/set01/                   'NMR experiment directory'   bmse000198   1    
     5   DEPT_135.list      text/plain       nmr/set01/transitions        'Peak list'                  bmse000198   1    
     5   00.png             image/png        nmr/set01/spectra/DEPT_135   'Spectral image'             bmse000198   1    
     5   01.png             image/png        nmr/set01/spectra/DEPT_135   'Spectral image'             bmse000198   1    
     6   1H_13C_HSQC        text/directory   nmr/set01/                   'NMR experiment directory'   bmse000198   1    
     6   1H_13C_HSQC.list   text/plain       nmr/set01/transitions        'Peak list'                  bmse000198   1    
     6   1H_13C_HSQC.png    image/png        nmr/set01/spectra            'Spectral image'             bmse000198   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      bmse000198
   _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   bmse000198   1    
     C   13   DSS   'methyl protons'   ppm   0.00   ?          indirect   0.251449530   bmse000198   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                       bmse000198
   _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   bmse000198   1    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     1   $software_2   bmse000198   1    
     2   $software_4   bmse000198   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000198   1    
     2    bmse000198   1    
     3    bmse000198   1    
     4    bmse000198   1    
     5    bmse000198   1    
     6    bmse000198   1    
     7    bmse000198   1    
     8    bmse000198   1    
     9    bmse000198   1    
     10   bmse000198   1    
     11   bmse000198   1    
     12   bmse000198   1    
     13   bmse000198   1    
     14   bmse000198   1    
     15   bmse000198   1    
     16   bmse000198   1    
     17   bmse000198   1    
     18   bmse000198   1    
     19   bmse000198   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    1.93    Height   bmse000198   1    
     2    7.93    Height   bmse000198   1    
     3    9.34    Height   bmse000198   1    
     4    5.29    Height   bmse000198   1    
     5    7.48    Height   bmse000198   1    
     6    4.70    Height   bmse000198   1    
     7    1.02    Height   bmse000198   1    
     8    5.83    Height   bmse000198   1    
     9    7.41    Height   bmse000198   1    
     10   3.95    Height   bmse000198   1    
     11   0.85    Height   bmse000198   1    
     12   1.84    Height   bmse000198   1    
     13   12.50   Height   bmse000198   1    
     14   0.67    Height   bmse000198   1    
     15   0.68    Height   bmse000198   1    
     16   4.16    Height   bmse000198   1    
     17   0.66    Height   bmse000198   1    
     18   1.30    Height   bmse000198   1    
     19   0.57    Height   bmse000198   1    

   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   4.7638   bmse000198   1    
     2    1   4.1751   bmse000198   1    
     3    1   4.1662   bmse000198   1    
     4    1   4.0819   bmse000198   1    
     5    1   4.0751   bmse000198   1    
     6    1   4.0674   bmse000198   1    
     7    1   3.9978   bmse000198   1    
     8    1   3.9683   bmse000198   1    
     9    1   3.9558   bmse000198   1    
     10   1   3.9371   bmse000198   1    
     11   1   3.9086   bmse000198   1    
     12   1   3.8426   bmse000198   1    
     13   1   3.8168   bmse000198   1    
     14   1   3.6506   bmse000198   1    
     15   1   3.6329   bmse000198   1    
     16   1   3.3415   bmse000198   1    
     17   1   1.1880   bmse000198   1    
     18   1   1.1703   bmse000198   1    
     19   1   1.1526   bmse000198   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse000198   1    
     2   bmse000198   1    
     3   bmse000198   1    
     4   bmse000198   1    
     5   bmse000198   1    
     6   bmse000198   1    
     7   bmse000198   1    
     8   bmse000198   1    
     9   bmse000198   1    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   1.714   Height   bmse000198   1    
     2   2.030   Height   bmse000198   1    
     3   1.131   Height   bmse000198   1    
     4   1.631   Height   bmse000198   1    
     5   1.022   Height   bmse000198   1    
     6   1.258   Height   bmse000198   1    
     7   1.612   Height   bmse000198   1    
     8   0.866   Height   bmse000198   1    
     9   2.741   Height   bmse000198   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   4.174   bmse000198   1    
     2   1   4.165   bmse000198   1    
     3   1   4.081   bmse000198   1    
     4   1   4.074   bmse000198   1    
     5   1   4.067   bmse000198   1    
     6   1   3.968   bmse000198   1    
     7   1   3.955   bmse000198   1    
     8   1   3.936   bmse000198   1    
     9   1   3.816   bmse000198   1    

   stop_

save_

save_spectral_peak_HH_TOCSY
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_HH_TOCSY
   _Spectral_peak_list.Entry_ID                       bmse000198
   _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                  2
   _Spectral_peak_list.Experiment_name                '2D [1H,1H]-TOCSY'
   _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   bmse000198   2    
     2   H   1   'Full H'   1980.68828918049   bmse000198   2    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     1   $software_1   bmse000198   2    
     3   $software_3   bmse000198   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000198   2    
     2    bmse000198   2    
     3    bmse000198   2    
     4    bmse000198   2    
     5    bmse000198   2    
     6    bmse000198   2    
     7    bmse000198   2    
     8    bmse000198   2    
     9    bmse000198   2    
     10   bmse000198   2    
     11   bmse000198   2    
     12   bmse000198   2    
     13   bmse000198   2    
     14   bmse000198   2    
     15   bmse000198   2    
     16   bmse000198   2    
     17   bmse000198   2    
     18   bmse000198   2    
     19   bmse000198   2    
     20   bmse000198   2    
     21   bmse000198   2    
     22   bmse000198   2    
     23   bmse000198   2    
     24   bmse000198   2    
     25   bmse000198   2    
     26   bmse000198   2    
     27   bmse000198   2    
     28   bmse000198   2    
     29   bmse000198   2    
     30   bmse000198   2    
     31   bmse000198   2    
     32   bmse000198   2    
     33   bmse000198   2    
     34   bmse000198   2    
     35   bmse000198   2    
     36   bmse000198   2    
     37   bmse000198   2    
     38   bmse000198   2    
     39   bmse000198   2    
     40   bmse000198   2    
     41   bmse000198   2    
     42   bmse000198   2    
     43   bmse000198   2    
     44   bmse000198   2    

   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    9.045888e+04   Height   bmse000198   2    
     1    1.702984e+05   Volume   bmse000198   2    
     2    1.291317e+07   Height   bmse000198   2    
     2    9.753798e+07   Volume   bmse000198   2    
     3    1.170911e+07   Height   bmse000198   2    
     3    8.273125e+07   Volume   bmse000198   2    
     4    8.841951e+05   Height   bmse000198   2    
     4    5.150116e+07   Volume   bmse000198   2    
     5    6.489116e+05   Height   bmse000198   2    
     5    3.159150e+06   Volume   bmse000198   2    
     6    1.688163e+05   Height   bmse000198   2    
     6    3.637174e+06   Volume   bmse000198   2    
     7    1.063158e+07   Height   bmse000198   2    
     7    8.904702e+07   Volume   bmse000198   2    
     8    7.964660e+06   Height   bmse000198   2    
     8    5.999702e+07   Volume   bmse000198   2    
     9    3.952120e+06   Height   bmse000198   2    
     9    3.117733e+07   Volume   bmse000198   2    
     10   2.084607e+05   Height   bmse000198   2    
     10   2.630608e+06   Volume   bmse000198   2    
     11   5.979254e+05   Height   bmse000198   2    
     11   3.375839e+06   Volume   bmse000198   2    
     12   1.832388e+06   Height   bmse000198   2    
     12   1.621033e+07   Volume   bmse000198   2    
     13   1.085765e+05   Height   bmse000198   2    
     13   5.567403e+05   Volume   bmse000198   2    
     14   4.735666e+05   Height   bmse000198   2    
     14   4.970592e+06   Volume   bmse000198   2    
     15   1.486250e+07   Height   bmse000198   2    
     15   2.985155e+08   Volume   bmse000198   2    
     16   7.059702e+06   Height   bmse000198   2    
     16   7.704405e+07   Volume   bmse000198   2    
     17   6.220518e+05   Height   bmse000198   2    
     17   4.607578e+07   Volume   bmse000198   2    
     18   3.358004e+05   Height   bmse000198   2    
     18   1.215046e+07   Volume   bmse000198   2    
     19   2.051090e+06   Height   bmse000198   2    
     19   3.490312e+07   Volume   bmse000198   2    
     20   6.114909e+05   Height   bmse000198   2    
     20   5.093218e+06   Volume   bmse000198   2    
     21   1.837755e+05   Height   bmse000198   2    
     21   9.114876e+05   Volume   bmse000198   2    
     22   1.735738e+05   Height   bmse000198   2    
     22   1.542186e+06   Volume   bmse000198   2    
     23   2.426557e+06   Height   bmse000198   2    
     23   2.211011e+07   Volume   bmse000198   2    
     24   1.518378e+07   Height   bmse000198   2    
     24   1.297622e+08   Volume   bmse000198   2    
     25   2.440818e+07   Height   bmse000198   2    
     25   1.845713e+08   Volume   bmse000198   2    
     26   9.614284e+05   Height   bmse000198   2    
     26   7.951236e+06   Volume   bmse000198   2    
     27   4.065501e+06   Height   bmse000198   2    
     27   3.221754e+07   Volume   bmse000198   2    
     28   1.248846e+05   Height   bmse000198   2    
     28   1.914058e+06   Volume   bmse000198   2    
     29   1.102630e+05   Height   bmse000198   2    
     29   3.400348e+05   Volume   bmse000198   2    
     30   1.258867e+05   Height   bmse000198   2    
     30   3.749483e+05   Volume   bmse000198   2    
     31   7.515870e+04   Height   bmse000198   2    
     31   7.263666e+04   Volume   bmse000198   2    
     32   3.059596e+05   Height   bmse000198   2    
     32   2.471800e+06   Volume   bmse000198   2    
     33   9.675511e+04   Height   bmse000198   2    
     33   3.134327e+05   Volume   bmse000198   2    
     34   3.278912e+05   Height   bmse000198   2    
     34   2.648220e+06   Volume   bmse000198   2    
     35   1.085609e+05   Height   bmse000198   2    
     35   3.326625e+05   Volume   bmse000198   2    
     36   9.554333e+04   Height   bmse000198   2    
     36   5.176856e+05   Volume   bmse000198   2    
     37   1.187095e+05   Height   bmse000198   2    
     37   5.176856e+05   Volume   bmse000198   2    
     38   2.467439e+06   Height   bmse000198   2    
     38   1.260761e+07   Volume   bmse000198   2    
     39   1.276872e+05   Height   bmse000198   2    
     39   4.335503e+05   Volume   bmse000198   2    
     40   1.021679e+05   Height   bmse000198   2    
     40   3.607708e+05   Volume   bmse000198   2    
     41   8.940268e+04   Height   bmse000198   2    
     41   3.178287e+05   Volume   bmse000198   2    
     42   6.954519e+05   Height   bmse000198   2    
     42   4.597316e+06   Volume   bmse000198   2    
     43   1.061622e+05   Height   bmse000198   2    
     43   4.892324e+05   Volume   bmse000198   2    
     44   2.173841e+05   Height   bmse000198   2    
     44   1.831482e+06   Volume   bmse000198   2    

   stop_

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

     1    1   4.361   2.287   bmse000198   2    
     1    2   4.357   4.157   bmse000198   2    
     2    1   4.181   2.341   bmse000198   2    
     2    2   4.176   3.555   bmse000198   2    
     3    1   4.086   2.235   bmse000198   2    
     3    2   4.176   3.667   bmse000198   2    
     4    1   4.237   4.573   bmse000198   2    
     4    2   4.172   2.741   bmse000198   2    
     5    1   3.822   1.891   bmse000198   2    
     5    2   4.171   3.371   bmse000198   2    
     6    1   4.167   2.561   bmse000198   2    
     6    2   4.152   2.818   bmse000198   2    
     7    1   4.181   2.349   bmse000198   2    
     7    2   4.082   3.669   bmse000198   2    
     8    1   4.086   2.242   bmse000198   2    
     8    2   4.082   3.775   bmse000198   2    
     9    1   3.827   2.363   bmse000198   2    
     9    2   4.081   3.555   bmse000198   2    
     10   1   4.353   3.584   bmse000198   2    
     10   2   4.073   2.652   bmse000198   2    
     11   1   3.971   2.536   bmse000198   2    
     11   2   4.074   2.583   bmse000198   2    
     12   1   3.962   2.526   bmse000198   2    
     12   2   4.008   3.377   bmse000198   2    
     13   1   4.082   2.671   bmse000198   2    
     13   2   4.004   3.866   bmse000198   2    
     14   1   4.081   2.544   bmse000198   2    
     14   2   3.972   2.957   bmse000198   2    
     15   1   3.974   2.363   bmse000198   2    
     15   2   3.974   9.605   bmse000198   2    
     16   1   3.824   2.211   bmse000198   2    
     16   2   3.963   3.912   bmse000198   2    
     17   1   4.069   5.865   bmse000198   2    
     17   2   3.957   2.869   bmse000198   2    
     18   1   4.071   4.353   bmse000198   2    
     18   2   3.941   2.987   bmse000198   2    
     19   1   3.976   2.537   bmse000198   2    
     19   2   3.920   4.136   bmse000198   2    
     20   1   3.825   2.333   bmse000198   2    
     20   2   3.915   3.246   bmse000198   2    
     21   1   3.896   1.876   bmse000198   2    
     21   2   3.907   3.808   bmse000198   2    
     22   1   3.870   2.687   bmse000198   2    
     22   2   3.870   3.531   bmse000198   2    
     23   1   3.969   2.850   bmse000198   2    
     23   2   3.850   2.665   bmse000198   2    
     24   1   3.970   2.739   bmse000198   2    
     24   2   3.825   3.035   bmse000198   2    
     25   1   3.826   2.375   bmse000198   2    
     25   2   3.824   3.461   bmse000198   2    
     26   1   4.177   2.991   bmse000198   2    
     26   2   3.819   2.642   bmse000198   2    
     27   1   4.085   2.464   bmse000198   2    
     27   2   3.822   3.300   bmse000198   2    
     28   1   4.236   3.490   bmse000198   2    
     28   2   3.814   1.894   bmse000198   2    
     29   1   3.901   2.927   bmse000198   2    
     29   2   3.789   2.953   bmse000198   2    
     30   1   3.707   2.250   bmse000198   2    
     30   2   3.706   2.724   bmse000198   2    
     31   1   1.178   2.898   bmse000198   2    
     31   2   3.674   2.880   bmse000198   2    
     32   1   3.651   2.685   bmse000198   2    
     32   2   3.657   2.849   bmse000198   2    
     33   1   1.176   2.628   bmse000198   2    
     33   2   3.658   2.998   bmse000198   2    
     34   1   3.649   2.601   bmse000198   2    
     34   2   3.640   2.784   bmse000198   2    
     35   1   1.173   2.778   bmse000198   2    
     35   2   3.640   2.607   bmse000198   2    
     36   1   3.447   4.137   bmse000198   2    
     36   2   3.343   2.291   bmse000198   2    
     37   1   3.416   2.739   bmse000198   2    
     37   2   3.344   2.206   bmse000198   2    
     38   1   3.352   2.283   bmse000198   2    
     38   2   3.348   2.767   bmse000198   2    
     39   1   2.397   2.509   bmse000198   2    
     39   2   2.398   2.738   bmse000198   2    
     40   1   3.657   3.654   bmse000198   2    
     40   2   1.194   2.875   bmse000198   2    
     41   1   3.653   3.326   bmse000198   2    
     41   2   1.177   3.101   bmse000198   2    
     42   1   1.173   2.397   bmse000198   2    
     42   2   1.177   2.786   bmse000198   2    
     43   1   3.648   3.557   bmse000198   2    
     43   2   1.159   2.531   bmse000198   2    
     44   1   1.172   2.761   bmse000198   2    
     44   2   1.159   2.614   bmse000198   2    

   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                       bmse000198
   _Spectral_peak_list.ID                             3
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  3
   _Spectral_peak_list.Experiment_name                '1D 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   bmse000198   3    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     1   $software_2   bmse000198   3    
     2   $software_4   bmse000198   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000198   3    
     2   bmse000198   3    
     3   bmse000198   3    
     4   bmse000198   3    
     5   bmse000198   3    
     6   bmse000198   3    
     7   bmse000198   3    
     8   bmse000198   3    

   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   3.57    Height   bmse000198   3    
     2   10.24   Height   bmse000198   3    
     3   12.34   Height   bmse000198   3    
     4   12.50   Height   bmse000198   3    
     5   6.13    Height   bmse000198   3    
     6   6.00    Height   bmse000198   3    
     7   5.30    Height   bmse000198   3    
     8   5.02    Height   bmse000198   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   181.6058   bmse000198   3    
     2   1   76.8710    bmse000198   3    
     3   1   74.5728    bmse000198   3    
     4   1   73.5923    bmse000198   3    
     5   1   73.3427    bmse000198   3    
     6   1   73.2817    bmse000198   3    
     7   1   67.8378    bmse000198   3    
     8   1   67.7897    bmse000198   3    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse000198   3    
     2   bmse000198   3    
     3   bmse000198   3    
     4   bmse000198   3    
     5   bmse000198   3    
     6   bmse000198   3    
     7   bmse000198   3    
     8   bmse000198   3    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   26.742   Height   bmse000198   3    
     2   84.101   Height   bmse000198   3    
     3   93.523   Height   bmse000198   3    
     4   95.544   Height   bmse000198   3    
     5   51.454   Height   bmse000198   3    
     6   49.072   Height   bmse000198   3    
     7   41.619   Height   bmse000198   3    
     8   37.750   Height   bmse000198   3    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   181.633   bmse000198   3    
     2   1   76.890    bmse000198   3    
     3   1   74.599    bmse000198   3    
     4   1   73.618    bmse000198   3    
     5   1   73.365    bmse000198   3    
     6   1   73.304    bmse000198   3    
     7   1   67.863    bmse000198   3    
     8   1   67.813    bmse000198   3    

   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                       bmse000198
   _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                  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'   18115.9420289855   bmse000198   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   bmse000198   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000198   4    
     2   bmse000198   4    
     3   bmse000198   4    
     4   bmse000198   4    
     5   bmse000198   4    

   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   10.05   Height   bmse000198   4    
     2   11.04   Height   bmse000198   4    
     3   11.58   Height   bmse000198   4    
     4   5.40    Height   bmse000198   4    
     5   5.36    Height   bmse000198   4    

   stop_

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

     1   1   76.8721   bmse000198   4    
     2   1   74.5758   bmse000198   4    
     3   1   73.5945   bmse000198   4    
     4   1   73.3458   bmse000198   4    
     5   1   73.2849   bmse000198   4    

   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                       bmse000198
   _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                  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'   18115.9420289855   bmse000198   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

     2   $software_2   bmse000198   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000198   5    
     2   bmse000198   5    
     3   bmse000198   5    
     4   bmse000198   5    
     5   bmse000198   5    
     6   bmse000198   5    
     7   bmse000198   5    

   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   -7.27   Height   bmse000198   5    
     2   -8.05   Height   bmse000198   5    
     3   -8.50   Height   bmse000198   5    
     4   -3.95   Height   bmse000198   5    
     5   -3.87   Height   bmse000198   5    
     6   4.47    Height   bmse000198   5    
     7   4.41    Height   bmse000198   5    

   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   76.8726   negative   bmse000198   5    
     2   1   74.5763   negative   bmse000198   5    
     3   1   73.5950   negative   bmse000198   5    
     4   1   73.3464   negative   bmse000198   5    
     5   1   73.2855   negative   bmse000198   5    
     6   1   67.8413   positive   bmse000198   5    
     7   1   67.7928   positive   bmse000198   5    

   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                       bmse000198
   _Spectral_peak_list.ID                             6
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  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   bmse000198   6    
     2   C   13   'Full C'   6641.2086999834    bmse000198   6    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     1   $software_1   bmse000198   6    
     3   $software_3   bmse000198   6    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000198   6    
     2   bmse000198   6    
     3   bmse000198   6    
     4   bmse000198   6    
     5   bmse000198   6    
     6   bmse000198   6    

   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   4.708749e+08   Height   bmse000198   6    
     1   3.254770e+09   Volume   bmse000198   6    
     2   4.143941e+08   Height   bmse000198   6    
     2   3.346524e+09   Volume   bmse000198   6    
     3   3.489569e+08   Height   bmse000198   6    
     3   4.078021e+09   Volume   bmse000198   6    
     4   9.796846e+07   Height   bmse000198   6    
     4   6.906639e+08   Volume   bmse000198   6    
     5   4.454121e+08   Height   bmse000198   6    
     5   2.740259e+09   Volume   bmse000198   6    
     6   2.999230e+08   Height   bmse000198   6    
     6   2.619178e+09   Volume   bmse000198   6    

   stop_

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

     1   1   76.876   2.157   bmse000198   6    
     1   2   4.174    3.669   bmse000198   6    
     2   1   73.595   2.416   bmse000198   6    
     2   2   4.079    3.616   bmse000198   6    
     3   1   67.831   2.244   bmse000198   6    
     3   2   3.960    4.485   bmse000198   6    
     4   1   74.579   2.158   bmse000198   6    
     4   2   3.846    3.025   bmse000198   6    
     5   1   74.573   2.143   bmse000198   6    
     5   2   3.823    3.238   bmse000198   6    
     6   1   73.313   2.312   bmse000198   6    
     6   2   3.822    3.656   bmse000198   6    

   stop_

save_
