data_bmse000423

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000423
   _Entry.Title                         N-acetyl-L-aspartic
   _Entry.Version_type                  update
   _Entry.Submission_date               2008-02-05
   _Entry.Accession_date                2008-02-05
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2008-02-05
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.7
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000423
   _Entry.BMRB_internal_directory_name  N_acetyl_L_aspartic_acid

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

     1   Qiu         Cui        ?    bmse000423    
     2   Ian         Lewis      ?    bmse000423    
     3   Francisca   Jofre      ?    bmse000423    
     4   Mark        Anderson   E.   bmse000423    
     5   John        Markley    L.   bmse000423    

   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   bmse000423    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000423    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   6   bmse000423    
     '1H chemical shifts'    6   bmse000423    

   stop_

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

     1    .   .   2008-02-05   2008-02-05   original   BMRB     'Original spectra from MMC'                                                            bmse000423    
     2    .   .   2008-02-28   2008-02-05   update     BMRB     'Fixed mismatch between software ids and framecodes'                                   bmse000423    
     3    .   .   2008-06-02   2008-02-05   update     Author   'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre'            bmse000423    
     4    .   .   2008-07-09   2008-02-05   update     BMRB     'fixed misplaced 2D coordinates'                                                       bmse000423    
     5    .   .   2008-10-21   2008-02-05   update     BMRB     'Fixed IUPAC erroneous IUPAC names'                                                    bmse000423    
     6    .   .   2008-10-21   2008-02-05   update     BMRB     'Added assembly and entity information'                                                bmse000423    
     7    .   .   2008-10-28   2008-02-05   update     BMRB     'added image and structure file paths'                                                 bmse000423    
     8    .   .   2008-11-03   2008-02-05   update     BMRB     'Altered tag names due to dictionary update'                                           bmse000423    
     9    .   .   2009-07-20   2008-02-05   update     BMRB     'Updated the InChI string to match PubChem'                                            bmse000423    
     10   .   .   2010-11-11   2008-02-05   update     BMRB     'Reset sweep widths to those found in parameter files'                                 bmse000423    
     11   .   .   2011-01-31   2008-02-05   update     BMRB     'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C'                               bmse000423    
     12   .   .   2011-03-04   2008-02-05   update     BMRB     'Fixed peak list ID issue'                                                             bmse000423    
     13   .   .   2011-04-04   2008-02-05   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000423    
     14   .   .   2011-04-11   2008-02-05   update     BMRB     'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char'                  bmse000423    
     15   .   .   2011-09-09   2008-02-05   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000423    
     16   .   .   2011-09-21   2008-02-05   update     BMRB     'Standardized Experiment_file data paths'                                              bmse000423    
     17   .   .   2011-09-21   2008-02-05   update     BMRB     'Added base dir to data file path'                                                     bmse000423    
     18   .   .   2011-12-14   2008-02-05   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000423    
     19   .   .   2012-09-13   2008-02-05   update     BMRB     'Added PubChem SID 85165212 to database loop'                                          bmse000423    
     20   .   .   2012-10-17   2008-02-05   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000423    
     21   .   .   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000423    
     22   .   .   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000423    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000423
   _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.   bmse000423   1    
     2    T.   Barrett      T.   ?    bmse000423   1    
     3    D.   Benson       D.   A.   bmse000423   1    
     4    S.   Bryant       S.   H.   bmse000423   1    
     5    K.   Canese       K.   ?    bmse000423   1    
     6    V.   Chetvenin    V.   ?    bmse000423   1    
     7    D.   Church       D.   M.   bmse000423   1    
     8    M.   DiCuccio     M.   ?    bmse000423   1    
     9    R.   Edgar        R.   ?    bmse000423   1    
     10   S.   Federhen     S.   ?    bmse000423   1    
     11   L.   Geer         L.   Y.   bmse000423   1    
     12   W.   Helmberg     W.   ?    bmse000423   1    
     13   Y.   Kapustin     Y.   ?    bmse000423   1    
     14   D.   Kenton       D.   L.   bmse000423   1    
     15   O.   Khovayko     O.   ?    bmse000423   1    
     16   D.   Lipman       D.   J.   bmse000423   1    
     17   T.   Madden       T.   L.   bmse000423   1    
     18   D.   Maglott      D.   R.   bmse000423   1    
     19   J.   Ostell       J.   ?    bmse000423   1    
     20   K.   Pruitt       K.   D.   bmse000423   1    
     21   G.   Schuler      G.   D.   bmse000423   1    
     22   L.   Schriml      L.   M.   bmse000423   1    
     23   E.   Sequeira     E.   ?    bmse000423   1    
     24   S.   Sherry       S.   T.   bmse000423   1    
     25   K.   Sirotkin     K.   ?    bmse000423   1    
     26   A.   Souvorov     A.   ?    bmse000423   1    
     27   G.   Starchenko   G.   ?    bmse000423   1    
     28   T.   Suzek        T.   O.   bmse000423   1    
     29   R.   Tatusov      R.   ?    bmse000423   1    
     30   T.   Tatusova     T.   A.   bmse000423   1    
     31   L.   Bagner       L.   ?    bmse000423   1    
     32   E.   Yaschenko    E.   ?    bmse000423   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000423
   _Assembly.ID                    1
   _Assembly.Name                  'N-acetyl-L-aspartic 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   N-acetyl-L-aspartic   1   $N-acetyl-L-aspartic   yes   native   no   no   bmse000423   1    

   stop_

save_

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

save_N-acetyl-L-aspartic
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     N-acetyl-L-aspartic
   _Entity.Entry_ID                         bmse000423
   _Entity.ID                               1
   _Entity.Name                             'N-acetyl-L-aspartic 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   bmse000423   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      bmse000423
   _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   $N-acetyl-L-aspartic   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000423   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      bmse000423
   _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   $N-acetyl-L-aspartic   'chemical synthesis'   bmse000423   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                     bmse000423
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         'N-acetyl-L-aspartic acid'
   _Chem_comp.Type                         non-polymer
   _Chem_comp.BMRB_code                    bmse000423
   _Chem_comp.InChI_code                   InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     no
   _Chem_comp.Formula                      'C6 H9 N O5'
   _Chem_comp.Formula_weight               175.13936
   _Chem_comp.Formula_mono_iso_wt_nat      175.0480724046
   _Chem_comp.Formula_mono_iso_wt_13C      181.0682014314
   _Chem_comp.Formula_mono_iso_wt_15N      176.0451072978
   _Chem_comp.Formula_mono_iso_wt_13C_15N  182.0652363246
   _Chem_comp.Image_file_name              bmse000423.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000423.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

     'Acetyl-L-aspartic acid'                synonym   bmse000423   1    
     '(2S)-2-acetamidobutanedioic acid'      synonym   bmse000423   1    
     '(S)-2-(acetylamino)succinic acid'      synonym   bmse000423   1    
     N-Acetylaspartate                       synonym   bmse000423   1    
     'N-acetyl-L-aspartic acid'              synonym   bmse000423   1    
     'Acetylaspartic acid'                   synonym   bmse000423   1    
     N-Acetyl-L-aspartate                    synonym   bmse000423   1    
     'N-Acetylaspartic acid'                 synonym   bmse000423   1    
     'L-N-Acetylaspartic acid'               synonym   bmse000423   1    
     '(S)-2-(acetylamino)butanedioic acid'   synonym   bmse000423   1    
     'L-Aspartic acid, N-acetyl-'            synonym   bmse000423   1    
     'N-Acetyl-L-aspartic acid'              synonym   bmse000423   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/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
;
INCHI   na       na      bmse000423   1    
     InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1    INCHI   ALATIS   3.003   bmse000423   1    

   stop_

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

     '(2S)-2-acetamidobutanedioic acid'   PUBCHEM_IUPAC_NAME               bmse000423   1    
     '(2S)-2-acetamidosuccinic acid'      PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000423   1    
     '(2S)-2-acetamidobutanedioic acid'   PUBCHEM_IUPAC_OPENEYE_NAME       bmse000423   1    
     '(2S)-2-acetamidobutanedioic acid'   PUBCHEM_IUPAC_CAS_NAME           bmse000423   1    
     '(2S)-2-acetamidobutanedioic acid'   PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000423   1    

   stop_

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

     canonical   CC(=O)NC(CC(=O)O)C(=O)O        bmse000423   1    
     isomeric    CC(=O)N[C@@H](CC(=O)O)C(=O)O   bmse000423   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

     O11   O   2.5369   0.6550    1    bmse000423   1    
     O9    O   3.4030   -1.8450   2    bmse000423   1    
     O12   O   3.4030   2.1550    3    bmse000423   1    
     O10   O   2.5369   -0.3450   4    bmse000423   1    
     O8    O   6.0010   -0.3450   5    bmse000423   1    
     N7    N   5.1350   1.1550    6    bmse000423   1    
     C4    C   4.2690   0.6550    7    bmse000423   1    
     C2    C   4.2690   -0.3450   8    bmse000423   1    
     C6    C   3.4030   1.1550    9    bmse000423   1    
     C5    C   3.4030   -0.8450   10   bmse000423   1    
     C3    C   6.0010   0.6550    11   bmse000423   1    
     C1    C   6.8671   1.1550    12   bmse000423   1    
     H18   H   4.2690   1.2750    13   bmse000423   1    
     H16   H   4.4810   -0.9276   14   bmse000423   1    
     H17   H   4.8796   -0.2373   15   bmse000423   1    
     H19   H   5.1350   1.7750    16   bmse000423   1    
     H14   H   7.1771   0.6181    17   bmse000423   1    
     H15   H   7.4040   1.4650    18   bmse000423   1    
     H13   H   6.5571   1.6919    19   bmse000423   1    
     H21   H   2.0000   0.9650    20   bmse000423   1    
     H20   H   2.8660   -2.1550   21   bmse000423   1    

   stop_

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

     O11   O1    BMRB     bmse000423   1    
     O9    O2    BMRB     bmse000423   1    
     O12   O3    BMRB     bmse000423   1    
     O10   O4    BMRB     bmse000423   1    
     O8    O5    BMRB     bmse000423   1    
     N7    N6    BMRB     bmse000423   1    
     C4    C7    BMRB     bmse000423   1    
     C2    C8    BMRB     bmse000423   1    
     C6    C9    BMRB     bmse000423   1    
     C5    C10   BMRB     bmse000423   1    
     C3    C11   BMRB     bmse000423   1    
     C1    C12   BMRB     bmse000423   1    
     H18   H13   BMRB     bmse000423   1    
     H16   H14   BMRB     bmse000423   1    
     H17   H15   BMRB     bmse000423   1    
     H19   H16   BMRB     bmse000423   1    
     H14   H17   BMRB     bmse000423   1    
     H15   H18   BMRB     bmse000423   1    
     H13   H19   BMRB     bmse000423   1    
     H21   H20   BMRB     bmse000423   1    
     H20   H21   BMRB     bmse000423   1    
     O11   O11   ALATIS   bmse000423   1    
     O9    O9    ALATIS   bmse000423   1    
     O12   O12   ALATIS   bmse000423   1    
     O10   O10   ALATIS   bmse000423   1    
     O8    O8    ALATIS   bmse000423   1    
     N7    N7    ALATIS   bmse000423   1    
     C4    C4    ALATIS   bmse000423   1    
     C2    C2    ALATIS   bmse000423   1    
     C6    C6    ALATIS   bmse000423   1    
     C5    C5    ALATIS   bmse000423   1    
     C3    C3    ALATIS   bmse000423   1    
     C1    C1    ALATIS   bmse000423   1    
     H18   H18   ALATIS   bmse000423   1    
     H16   H16   ALATIS   bmse000423   1    
     H17   H17   ALATIS   bmse000423   1    
     H19   H19   ALATIS   bmse000423   1    
     H14   H14   ALATIS   bmse000423   1    
     H15   H15   ALATIS   bmse000423   1    
     H13   H13   ALATIS   bmse000423   1    
     H21   H21   ALATIS   bmse000423   1    
     H20   H20   ALATIS   bmse000423   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   O11   C6    bmse000423   1    
     2    covalent   SING   O11   H21   bmse000423   1    
     3    covalent   SING   O9    C5    bmse000423   1    
     4    covalent   SING   O9    H20   bmse000423   1    
     5    covalent   DOUB   O12   C6    bmse000423   1    
     6    covalent   DOUB   O10   C5    bmse000423   1    
     7    covalent   DOUB   O8    C3    bmse000423   1    
     8    covalent   SING   C4    N7    bmse000423   1    
     9    covalent   SING   N7    C3    bmse000423   1    
     10   covalent   SING   N7    H19   bmse000423   1    
     11   covalent   SING   C4    C2    bmse000423   1    
     12   covalent   SING   C4    C6    bmse000423   1    
     13   covalent   SING   C4    H18   bmse000423   1    
     14   covalent   SING   C2    C5    bmse000423   1    
     15   covalent   SING   C2    H16   bmse000423   1    
     16   covalent   SING   C2    H17   bmse000423   1    
     17   covalent   SING   C3    C1    bmse000423   1    
     18   covalent   SING   C1    H14   bmse000423   1    
     19   covalent   SING   C1    H15   bmse000423   1    
     20   covalent   SING   C1    H13   bmse000423   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                          85165212          sid                 'N-acetyl-L-aspartic acid'   'matching entry'   bmse000423   1    
     no   PubChem                          65065             cid                 'N-acetyl-L-aspartic acid'   'matching entry'   bmse000423   1    
     no   PubChem                          11495406          sid                 'N-acetyl-L-aspartic acid'   'matching entry'   bmse000423   1    
     no   PubChem                          24845104          sid                 'N-acetyl-L-aspartic acid'   'matching entry'   bmse000423   1    
     no   PubChem                          4284              sid                 'N-acetyl-L-aspartic acid'   'matching entry'   bmse000423   1    
     no   PubChem                          8146977           sid                 'N-acetyl-L-aspartic acid'   'matching entry'   bmse000423   1    
     no   PubChem                          43121906          sid                 'N-acetyl-L-aspartic acid'   'matching entry'   bmse000423   1    
     no   PubChem                          207019            sid                 'N-acetyl-L-aspartic acid'   'matching entry'   bmse000423   1    
     no   'CAS Registry'                   997-55-7          'registry number'   'N-acetyl-L-aspartic acid'   'matching entry'   bmse000423   1    
     no   Sigma-Aldrich                    00920_FLUKA       ?                   'N-acetyl-L-aspartic acid'   'matching entry'   bmse000423   1    
     no   ChEBI                            CHEBI:21547       ?                   'N-acetyl-L-aspartic acid'   'matching entry'   bmse000423   1    
     no   ChemBank                         Spectrum_001592   ?                   'N-acetyl-L-aspartic acid'   'matching entry'   bmse000423   1    
     no   ChemIDplus                       000997557         ?                   'N-acetyl-L-aspartic acid'   'matching entry'   bmse000423   1    
     no   ChemSpider                       58576             ?                   'N-acetyl-L-aspartic acid'   'matching entry'   bmse000423   1    
     no   KEGG                             C01042            'compound ID'       'N-acetyl-L-aspartic acid'   'matching entry'   bmse000423   1    
     no   EINECS                           213-643-9         ?                   'N-acetyl-L-aspartic acid'   'matching entry'   bmse000423   1    
     no   'Beilstein Handbook Reference'   4-04-00-03015     ?                   'N-acetyl-L-aspartic acid'   'matching entry'   bmse000423   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   bmse000423   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000423
   _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   'N-acetyl-L-aspartic acid'   'natural abundance'   1   $N-acetyl-L-aspartic   Solute      100   mM   Fluka   'N-acetyl-L-aspartic acid'   00920   bmse000423   1    
     2   D2O                          ?                     1   ?                      Solvent     100   %    ?       ?                            ?       bmse000423   1    
     3   'sodium phosphate'           ?                     1   ?                      Buffer      50    mM   ?       ?                            ?       bmse000423   1    
     4   'sodium azide'               ?                     1   ?                      Cytocide    500   uM   ?       ?                            ?       bmse000423   1    
     5   DSS                          ?                     1   ?                      Reference   500   uM   ?       ?                            ?       bmse000423   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      bmse000423
   _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   bmse000423   1    
     temperature   298   K    bmse000423   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000423
   _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'   bmse000423   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Processing   bmse000423   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000423
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000423   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000423   2    
     Processing        bmse000423   2    
     'Data analysis'   bmse000423   2    
     'Peak picking'    bmse000423   2    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      bmse000423
   _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'   bmse000423   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000423   3    
     'Peak picking'    bmse000423   3    

   stop_

save_

save_software_4
   _Software.Sf_category   software
   _Software.Sf_framecode  software_4
   _Software.Entry_ID      bmse000423
   _Software.ID            4
   _Software.Name          NUTS
   _Software.Version       '1D Version - 20060331'

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Acorn NMR Inc.'   bmse000423   4    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000423   4    
     'Peak picking'    bmse000423   4    

   stop_

save_

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

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

save_Bruker_DMX_500
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_500
   _NMR_spectrometer.Entry_ID        bmse000423
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  500

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse000423
   _Experiment_list.ID            1

   loop_
      _Experiment.ID
      _Experiment.Name
      _Experiment.Raw_data_flag
      _Experiment.Sample_ID
      _Experiment.Sample_label
      _Experiment.Sample_state
      _Experiment.Sample_condition_list_ID
      _Experiment.Sample_condition_list_label
      _Experiment.NMR_spectrometer_ID
      _Experiment.NMR_spectrometer_label
      _Experiment.Entry_ID
      _Experiment.Experiment_list_ID

     1   '1D 1H'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000423   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000423   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000423   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000423   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000423   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000423   1    
     7   '2D [1H,13C]-HMBC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000423   1    

   stop_

   loop_
      _Experiment_file.Experiment_ID
      _Experiment_file.Name
      _Experiment_file.Type
      _Experiment_file.Directory_path
      _Experiment_file.Details
      _Experiment_file.Entry_ID
      _Experiment_file.Experiment_list_ID

     1   1                 text/directory   nmr/set01/          'NMR experiment directory'   bmse000423   1    
     1   1H.png            image/png        nmr/set01/spectra   'Spectral image'             bmse000423   1    
     2   2                 text/directory   nmr/set01/          'NMR experiment directory'   bmse000423   1    
     2   HH_TOCSY.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000423   1    
     3   3                 text/directory   nmr/set01/          'NMR experiment directory'   bmse000423   1    
     3   13C.png           image/png        nmr/set01/spectra   'Spectral image'             bmse000423   1    
     4   4                 text/directory   nmr/set01/          'NMR experiment directory'   bmse000423   1    
     4   DEPT_90.png       image/png        nmr/set01/spectra   'Spectral image'             bmse000423   1    
     5   5                 text/directory   nmr/set01/          'NMR experiment directory'   bmse000423   1    
     5   DEPT_135.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000423   1    
     6   6                 text/directory   nmr/set01/          'NMR experiment directory'   bmse000423   1    
     6   1H_13C_HSQC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000423   1    
     7   7                 text/directory   nmr/set01/          'NMR experiment directory'   bmse000423   1    
     7   1H_13C_HMBC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000423   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      bmse000423
   _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   bmse000423   1    
     C   13   DSS   'methyl protons'   ppm   0.00   ?          indirect   0.251449530   bmse000423   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                     bmse000423
   _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   bmse000423   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000423   1    
     3   '1D 13C'             1   $sample_1   bmse000423   1    
     4   '1D DEPT90'          1   $sample_1   bmse000423   1    
     5   '1D DEPT135'         1   $sample_1   bmse000423   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000423   1    
     7   '2D [1H,13C]-HMBC'   1   $sample_1   bmse000423   1    

   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

     1   $software_2   bmse000423   1    

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1    1   1   1   C4    C   13   55.972    1   C7    bmse000423   1    
     2    1   1   1   C2    C   13   42.354    1   C8    bmse000423   1    
     3    1   1   1   C6    C   13   181.699   4   C9    bmse000423   1    
     4    1   1   1   C5    C   13   181.554   4   C10   bmse000423   1    
     5    1   1   1   C3    C   13   176.239   1   C11   bmse000423   1    
     6    1   1   1   C1    C   13   24.681    1   C12   bmse000423   1    
     7    1   1   1   H18   H   1    4.379     1   H13   bmse000423   1    
     8    1   1   1   H16   H   1    2.684     2   H14   bmse000423   1    
     9    1   1   1   H17   H   1    2.480     2   H15   bmse000423   1    
     10   1   1   1   H14   H   1    2.006     1   H17   bmse000423   1    
     11   1   1   1   H15   H   1    2.006     1   H18   bmse000423   1    
     12   1   1   1   H13   H   1    2.006     1   H19   bmse000423   1    

   stop_

   loop_
      _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
      _Ambiguous_atom_chem_shift.Atom_chem_shift_ID
      _Ambiguous_atom_chem_shift.Entry_ID
      _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID

     1   3   bmse000423   1    
     1   4   bmse000423   1    
     2   8   bmse000423   1    
     2   9   bmse000423   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                       bmse000423
   _Spectral_peak_list.ID                             1
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  1
   _Spectral_peak_list.Experiment_name                '1D 1H'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Sweep_width
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   'Full H'   7002.80112044818   bmse000423   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   bmse000423   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000423   1    
     2   bmse000423   1    
     3   bmse000423   1    
     4   bmse000423   1    

   stop_

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

     1   1   integration   bmse000423   1    
     2   1   integration   bmse000423   1    
     3   1   integration   bmse000423   1    
     4   3   integration   bmse000423   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   4.379   dd   bmse000423   1    
     2   1   2.684   dd   bmse000423   1    
     3   1   2.48    dd   bmse000423   1    
     4   1   2.006   s    bmse000423   1    

   stop_

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

     1   1   4.379   1   1   1   H18   bmse000423   1    
     2   1   2.684   1   1   1   H16   bmse000423   1    
     2   1   2.684   1   1   1   H17   bmse000423   1    
     3   1   2.48    1   1   1   H16   bmse000423   1    
     3   1   2.48    1   1   1   H17   bmse000423   1    
     4   1   2.006   1   1   1   H14   bmse000423   1    
     4   1   2.006   1   1   1   H15   bmse000423   1    
     4   1   2.006   1   1   1   H13   bmse000423   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000423   1    
     2    bmse000423   1    
     3    bmse000423   1    
     4    bmse000423   1    
     5    bmse000423   1    
     6    bmse000423   1    
     7    bmse000423   1    
     8    bmse000423   1    
     9    bmse000423   1    
     10   bmse000423   1    
     11   bmse000423   1    
     12   bmse000423   1    
     13   bmse000423   1    
     14   bmse000423   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    -3.224    Height   bmse000423   1    
     2    4.839     Height   bmse000423   1    
     3    5.013     Height   bmse000423   1    
     4    5.188     Height   bmse000423   1    
     5    4.745     Height   bmse000423   1    
     6    9.632     Height   bmse000423   1    
     7    9.431     Height   bmse000423   1    
     8    12.750    Height   bmse000423   1    
     9    12.554    Height   bmse000423   1    
     10   12.050    Height   bmse000423   1    
     11   11.312    Height   bmse000423   1    
     12   8.736     Height   bmse000423   1    
     13   8.849     Height   bmse000423   1    
     14   100.221   Height   bmse000423   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   4.793   bmse000423   1    
     2    1   4.393   bmse000423   1    
     3    1   4.385   bmse000423   1    
     4    1   4.372   bmse000423   1    
     5    1   4.366   bmse000423   1    
     6    1   2.701   bmse000423   1    
     7    1   2.693   bmse000423   1    
     8    1   2.669   bmse000423   1    
     9    1   2.663   bmse000423   1    
     10   1   2.506   bmse000423   1    
     11   1   2.485   bmse000423   1    
     12   1   2.473   bmse000423   1    
     13   1   2.454   bmse000423   1    
     14   1   2.005   bmse000423   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                       bmse000423
   _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'   27777.7777777778   bmse000423   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   bmse000423   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000423   2    
     2   bmse000423   2    
     3   bmse000423   2    
     4   bmse000423   2    
     5   bmse000423   2    
     6   bmse000423   2    

   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   181.699   s   bmse000423   2    
     2   1   181.554   s   bmse000423   2    
     3   1   176.239   s   bmse000423   2    
     4   1   55.972    s   bmse000423   2    
     5   1   42.354    s   bmse000423   2    
     6   1   24.681    s   bmse000423   2    

   stop_

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

     1   1   181.699   1   1   1   C6   bmse000423   2    
     1   1   181.699   1   1   1   C5   bmse000423   2    
     2   1   181.554   1   1   1   C6   bmse000423   2    
     2   1   181.554   1   1   1   C5   bmse000423   2    
     3   1   176.239   1   1   1   C3   bmse000423   2    
     4   1   55.972    1   1   1   C4   bmse000423   2    
     5   1   42.354    1   1   1   C2   bmse000423   2    
     6   1   24.681    1   1   1   C1   bmse000423   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse000423   2    
     2   bmse000423   2    
     3   bmse000423   2    
     4   bmse000423   2    
     5   bmse000423   2    
     6   bmse000423   2    

   stop_

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

     1   36.165    Height   bmse000423   2    
     2   29.459    Height   bmse000423   2    
     3   32.329    Height   bmse000423   2    
     4   107.927   Height   bmse000423   2    
     5   67.844    Height   bmse000423   2    
     6   61.519    Height   bmse000423   2    

   stop_

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

     1   1   181.708   bmse000423   2    
     2   1   181.556   bmse000423   2    
     3   1   176.248   bmse000423   2    
     4   1   55.987    bmse000423   2    
     5   1   42.372    bmse000423   2    
     6   1   24.702    bmse000423   2    

   stop_

save_

save_spectral_peak_DEPT_90
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_DEPT_90
   _Spectral_peak_list.Entry_ID                       bmse000423
   _Spectral_peak_list.ID                             3
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  4
   _Spectral_peak_list.Experiment_name                '1D DEPT90'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Sweep_width
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   C   13   'Full C'   27662.5172890733   bmse000423   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   bmse000423   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000423   3    

   stop_

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

     1   1   55.959   s   bmse000423   3    

   stop_

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

     1   1   55.959   1   1   1   C4   bmse000423   3    

   stop_

save_

save_spectral_peak_DEPT_135
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_DEPT_135
   _Spectral_peak_list.Entry_ID                       bmse000423
   _Spectral_peak_list.ID                             4
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  5
   _Spectral_peak_list.Experiment_name                '1D DEPT135'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Sweep_width
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   C   13   'Full C'   27662.5172890733   bmse000423   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   bmse000423   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000423   4    
     2   bmse000423   4    
     3   bmse000423   4    

   stop_

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

     1   1   55.959   positive   s   bmse000423   4    
     2   1   42.338   negative   s   bmse000423   4    
     3   1   24.666   positive   s   bmse000423   4    

   stop_

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

     1   1   55.959   1   1   1   C4   bmse000423   4    
     2   1   42.338   1   1   1   C2   bmse000423   4    
     3   1   24.666   1   1   1   C1   bmse000423   4    

   stop_

save_

save_spectral_peak_1H_13C_HSQC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H_13C_HSQC
   _Spectral_peak_list.Entry_ID                       bmse000423
   _Spectral_peak_list.ID                             5
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  6
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HSQC'
   _Spectral_peak_list.Number_of_spectral_dimensions  2

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Sweep_width
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1    'Full H'   7002.80112044818   bmse000423   5    
     2   C   13   'Full C'   22434.0998317442   bmse000423   5    

   stop_

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

     1   $software_1   bmse000423   5    
     3   $software_3   bmse000423   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000423   5    
     2   bmse000423   5    
     3   bmse000423   5    
     4   bmse000423   5    

   stop_

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

     1   1   4.405    bmse000423   5    
     1   2   55.477   bmse000423   5    
     2   1   2.707    bmse000423   5    
     2   2   42.22    bmse000423   5    
     3   1   2.506    bmse000423   5    
     3   2   42.226   bmse000423   5    
     4   1   2.032    bmse000423   5    
     4   2   24.115   bmse000423   5    

   stop_

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

     1   1   4.405    1   1   1   H18   ?                                          bmse000423   5    
     1   2   55.477   1   1   1   C4    'Long range coupling with peak(s) to c8'   bmse000423   5    
     2   1   2.707    1   1   1   H16   ?                                          bmse000423   5    
     2   1   2.707    1   1   1   H17   ?                                          bmse000423   5    
     2   2   42.22    1   1   1   C2    ?                                          bmse000423   5    
     3   1   2.506    1   1   1   H16   ?                                          bmse000423   5    
     3   1   2.506    1   1   1   H17   ?                                          bmse000423   5    
     3   2   42.226   1   1   1   C2    ?                                          bmse000423   5    
     4   1   2.032    1   1   1   H14   ?                                          bmse000423   5    
     4   1   2.032    1   1   1   H15   ?                                          bmse000423   5    
     4   1   2.032    1   1   1   H13   ?                                          bmse000423   5    
     4   2   24.115   1   1   1   C1    ?                                          bmse000423   5    

   stop_

save_

save_spectral_peak_1H_13C_HMBC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H_13C_HMBC
   _Spectral_peak_list.Entry_ID                       bmse000423
   _Spectral_peak_list.ID                             6
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  7
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HMBC'
   _Spectral_peak_list.Number_of_spectral_dimensions  2

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Sweep_width
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1    'Full H'   6510.41666666667   bmse000423   6    
     2   C   13   'Full C'   27662.5172890733   bmse000423   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   bmse000423   6    
     3   $software_3   bmse000423   6    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000423   6    

   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   1.924     bmse000423   6    
     1   2   177.052   bmse000423   6    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_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   1.924     1   1   1   H14   bmse000423   6    
     1   1   1.924     1   1   1   H15   bmse000423   6    
     1   1   1.924     1   1   1   H13   bmse000423   6    
     1   2   177.052   1   1   1   C3    bmse000423   6    

   stop_

save_