data_bmse000058

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000058
   _Entry.Title                         O_succinyl_L_homoserine
   _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/BMSE000058
   _Entry.BMRB_internal_directory_name  O_succinyl_L_homoserine

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

     1   Qiu      Cui        ?    bmse000058    
     2   Ian      Lewis      ?    bmse000058    
     3   Gareth   Westler    ?    bmse000058    
     4   Mark     Anderson   E.   bmse000058    
     5   John     Markley    L.   bmse000058    

   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   bmse000058    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000058    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   5   bmse000058    
     '1H chemical shifts'    9   bmse000058    

   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'                                                            bmse000058    
     2    .   .   2007-07-13   2006-02-23   update     BMRB     '_Chem_comp_atom loop added to chem_comp saveframe'                                    bmse000058    
     3    .   .   2007-09-11   2006-02-23   update     BMRB     'STAR format corrections'                                                              bmse000058    
     4    .   .   2007-10-03   2006-02-23   update     Author   'Transitions and assignments provided by Gareth Westler'                               bmse000058    
     5    .   .   2008-03-17   2006-02-23   update     BMRB     'Added, optionally populated, loop value _Peak_char.Coupling_pattern'                  bmse000058    
     6    .   .   2008-04-24   2006-02-23   update     BMRB     'set _Peak_char.Type values to enumerated values'                                      bmse000058    
     7    .   .   2008-10-21   2006-02-23   update     BMRB     'Added assembly and entity information'                                                bmse000058    
     8    .   .   2008-11-03   2006-02-23   update     BMRB     'Altered tag names due to dictionary update'                                           bmse000058    
     9    .   .   2009-07-20   2006-02-23   update     BMRB     'Updated the InChI string to match PubChem'                                            bmse000058    
     10   .   .   2010-11-08   2006-02-23   update     BMRB     'Reset sweep widths to those found in parameter files'                                 bmse000058    
     11   .   .   2010-11-09   2006-02-23   update     BMRB     'Set NMR_STAR_version to correct version'                                              bmse000058    
     12   .   .   2011-01-28   2006-02-23   update     BMRB     'Reset Formula_mono_iso_wt_13C_15N'                                                    bmse000058    
     13   .   .   2011-04-04   2006-02-23   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000058    
     14   .   .   2011-04-07   2006-02-23   update     BMRB     'Removed/fixed empty _Assigned_peak_chem_shift loops'                                  bmse000058    
     15   .   .   2011-04-11   2006-02-23   update     BMRB     'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char'                  bmse000058    
     16   .   .   2011-09-09   2006-02-23   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000058    
     17   .   .   2011-09-21   2006-02-23   update     BMRB     'Added base dir to data file path'                                                     bmse000058    
     18   .   .   2011-12-08   2006-02-23   update     BMRB     'Changing chemcomp name from O-succinyl-L-homoserine for database consistency'         bmse000058    
     19   .   .   2011-12-14   2006-02-23   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000058    
     20   .   .   2012-09-13   2006-02-23   update     BMRB     'Added PubChem SID 85164906 to database loop'                                          bmse000058    
     21   .   .   2012-10-17   2006-02-23   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000058    
     22   .   .   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000058    
     23   .   .   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000058    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000058
   _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.   bmse000058   1    
     2    T.   Barrett      T.   ?    bmse000058   1    
     3    D.   Benson       D.   A.   bmse000058   1    
     4    S.   Bryant       S.   H.   bmse000058   1    
     5    K.   Canese       K.   ?    bmse000058   1    
     6    V.   Chetvenin    V.   ?    bmse000058   1    
     7    D.   Church       D.   M.   bmse000058   1    
     8    M.   DiCuccio     M.   ?    bmse000058   1    
     9    R.   Edgar        R.   ?    bmse000058   1    
     10   S.   Federhen     S.   ?    bmse000058   1    
     11   L.   Geer         L.   Y.   bmse000058   1    
     12   W.   Helmberg     W.   ?    bmse000058   1    
     13   Y.   Kapustin     Y.   ?    bmse000058   1    
     14   D.   Kenton       D.   L.   bmse000058   1    
     15   O.   Khovayko     O.   ?    bmse000058   1    
     16   D.   Lipman       D.   J.   bmse000058   1    
     17   T.   Madden       T.   L.   bmse000058   1    
     18   D.   Maglott      D.   R.   bmse000058   1    
     19   J.   Ostell       J.   ?    bmse000058   1    
     20   K.   Pruitt       K.   D.   bmse000058   1    
     21   G.   Schuler      G.   D.   bmse000058   1    
     22   L.   Schriml      L.   M.   bmse000058   1    
     23   E.   Sequeira     E.   ?    bmse000058   1    
     24   S.   Sherry       S.   T.   bmse000058   1    
     25   K.   Sirotkin     K.   ?    bmse000058   1    
     26   A.   Souvorov     A.   ?    bmse000058   1    
     27   G.   Starchenko   G.   ?    bmse000058   1    
     28   T.   Suzek        T.   O.   bmse000058   1    
     29   R.   Tatusov      R.   ?    bmse000058   1    
     30   T.   Tatusova     T.   A.   bmse000058   1    
     31   L.   Bagner       L.   ?    bmse000058   1    
     32   E.   Yaschenko    E.   ?    bmse000058   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000058
   _Assembly.ID                    1
   _Assembly.Name                  O-Succinyl-L-homoserine
   _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   O_succinyl_L_homoserine   1   $O_succinyl_L_homoserine   yes   native   no   no   bmse000058   1    

   stop_

save_

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

save_O_succinyl_L_homoserine
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     O_succinyl_L_homoserine
   _Entity.Entry_ID                         bmse000058
   _Entity.ID                               1
   _Entity.Name                             O-succinyl-L-homoserine
   _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   bmse000058   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      bmse000058
   _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   $O_succinyl_L_homoserine   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000058   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      bmse000058
   _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   $O_succinyl_L_homoserine   'chemical synthesis'   bmse000058   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                     bmse000058
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         O-Succinyl-L-homoserine
   _Chem_comp.Type                         non-polymer
   _Chem_comp.InChI_code                   InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     no
   _Chem_comp.Formula                      'C8 H13 N O6'
   _Chem_comp.Formula_weight               219.1919200000
   _Chem_comp.Formula_mono_iso_wt_nat      219.074287155
   _Chem_comp.Formula_mono_iso_wt_13C      227.101125857
   _Chem_comp.Formula_mono_iso_wt_15N      220.071322048
   _Chem_comp.Formula_mono_iso_wt_13C_15N  228.0981607507
   _Chem_comp.Image_file_name              bmse000058.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000058.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

     O-Succinyl-L-homoserine   synonym   bmse000058   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/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1
;
INCHI   na       na      bmse000058   1    
     InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1    INCHI   ALATIS   3.003   bmse000058   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

     '4-[(3S)-3-amino-3-carboxy-propoxy]-4-oxo-butanoic acid'   IUPAC               bmse000058   1    
     '4-[(3S)-3-amino-3-carboxy-propoxy]-4-oxo-butanoic acid'   IUPAC_TRADITIONAL   bmse000058   1    
     '4-[(3S)-3-amino-3-carboxy-propoxy]-4-oxo-butanoic acid'   IUPAC_CAS           bmse000058   1    
     '4-[(3S)-3-amino-3-carboxy-propoxy]-4-oxo-butanoic acid'   IUPAC_OPENEYE       bmse000058   1    
     '4-[(3S)-3-amino-3-carboxy-propoxy]-4-oxo-butanoic acid'   IUPAC_SYSTEMATIC    bmse000058   1    

   stop_

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

     isomeric    C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N   bmse000058   1    
     canonical   C(COC(=O)CCC(=O)O)C(C(=O)O)N        bmse000058   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

     C7    C   3.7321   -0.4400   1    bmse000058   1    
     O15   O   4.5981   0.0600    2    bmse000058   1    
     C2    C   3.7321   -1.4400   3    bmse000058   1    
     O12   O   2.8660   0.0600    4    bmse000058   1    
     C4    C   4.5981   1.0600    5    bmse000058   1    
     C1    C   2.8660   -1.9400   6    bmse000058   1    
     C3    C   5.4641   1.5600    7    bmse000058   1    
     C6    C   2.8660   -2.9400   8    bmse000058   1    
     C5    C   5.4641   2.5600    9    bmse000058   1    
     O10   O   2.0000   -3.4400   10   bmse000058   1    
     O11   O   3.7321   -3.4400   11   bmse000058   1    
     C8    C   6.3301   3.0600    12   bmse000058   1    
     N9    N   4.5981   3.0600    13   bmse000058   1    
     O13   O   7.1962   2.5600    14   bmse000058   1    
     O14   O   6.3301   4.0600    15   bmse000058   1    
     H18   H   3.9441   -2.0226   16   bmse000058   1    
     H19   H   4.3426   -1.3323   17   bmse000058   1    
     H22   H   4.3860   1.6426    18   bmse000058   1    
     H23   H   3.9875   0.9523    19   bmse000058   1    
     H16   H   2.6540   -1.3574   20   bmse000058   1    
     H17   H   2.2554   -2.0477   21   bmse000058   1    
     H20   H   5.6762   0.9774    22   bmse000058   1    
     H21   H   6.0747   1.6677    23   bmse000058   1    
     H24   H   5.4641   3.1800    24   bmse000058   1    
     H27   H   2.0000   -4.0600   25   bmse000058   1    
     H25   H   4.0611   2.7500    26   bmse000058   1    
     H26   H   4.5981   3.6800    27   bmse000058   1    
     H28   H   7.7331   2.8700    28   bmse000058   1    

   stop_

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

     C7    C1    BMRB     bmse000058   1    
     O15   O2    BMRB     bmse000058   1    
     C2    C3    BMRB     bmse000058   1    
     O12   O4    BMRB     bmse000058   1    
     C4    C5    BMRB     bmse000058   1    
     C1    C6    BMRB     bmse000058   1    
     C3    C7    BMRB     bmse000058   1    
     C6    C8    BMRB     bmse000058   1    
     C5    C9    BMRB     bmse000058   1    
     O10   O10   BMRB     bmse000058   1    
     O11   O11   BMRB     bmse000058   1    
     C8    C12   BMRB     bmse000058   1    
     N9    N13   BMRB     bmse000058   1    
     O13   O14   BMRB     bmse000058   1    
     O14   O15   BMRB     bmse000058   1    
     H18   H16   BMRB     bmse000058   1    
     H19   H17   BMRB     bmse000058   1    
     H22   H18   BMRB     bmse000058   1    
     H23   H19   BMRB     bmse000058   1    
     H16   H20   BMRB     bmse000058   1    
     H17   H21   BMRB     bmse000058   1    
     H20   H22   BMRB     bmse000058   1    
     H21   H23   BMRB     bmse000058   1    
     H24   H24   BMRB     bmse000058   1    
     H27   H25   BMRB     bmse000058   1    
     H25   H26   BMRB     bmse000058   1    
     H26   H27   BMRB     bmse000058   1    
     H28   H28   BMRB     bmse000058   1    
     C7    C7    ALATIS   bmse000058   1    
     O15   O15   ALATIS   bmse000058   1    
     C2    C2    ALATIS   bmse000058   1    
     O12   O12   ALATIS   bmse000058   1    
     C4    C4    ALATIS   bmse000058   1    
     C1    C1    ALATIS   bmse000058   1    
     C3    C3    ALATIS   bmse000058   1    
     C6    C6    ALATIS   bmse000058   1    
     C5    C5    ALATIS   bmse000058   1    
     O10   O10   ALATIS   bmse000058   1    
     O11   O11   ALATIS   bmse000058   1    
     C8    C8    ALATIS   bmse000058   1    
     N9    N9    ALATIS   bmse000058   1    
     O13   O13   ALATIS   bmse000058   1    
     O14   O14   ALATIS   bmse000058   1    
     H18   H18   ALATIS   bmse000058   1    
     H19   H19   ALATIS   bmse000058   1    
     H22   H22   ALATIS   bmse000058   1    
     H23   H23   ALATIS   bmse000058   1    
     H16   H16   ALATIS   bmse000058   1    
     H17   H17   ALATIS   bmse000058   1    
     H20   H20   ALATIS   bmse000058   1    
     H21   H21   ALATIS   bmse000058   1    
     H24   H24   ALATIS   bmse000058   1    
     H27   H27   ALATIS   bmse000058   1    
     H25   H25   ALATIS   bmse000058   1    
     H26   H26   ALATIS   bmse000058   1    
     H28   H28   ALATIS   bmse000058   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   C7    O15   bmse000058   1    
     2    covalent   SING   C7    C2    bmse000058   1    
     3    covalent   DOUB   C7    O12   bmse000058   1    
     4    covalent   SING   O15   C4    bmse000058   1    
     5    covalent   SING   C2    C1    bmse000058   1    
     6    covalent   SING   C2    H18   bmse000058   1    
     7    covalent   SING   C2    H19   bmse000058   1    
     8    covalent   SING   C4    C3    bmse000058   1    
     9    covalent   SING   C4    H22   bmse000058   1    
     10   covalent   SING   C4    H23   bmse000058   1    
     11   covalent   SING   C1    C6    bmse000058   1    
     12   covalent   SING   C1    H16   bmse000058   1    
     13   covalent   SING   C1    H17   bmse000058   1    
     14   covalent   SING   C3    C5    bmse000058   1    
     15   covalent   SING   C3    H20   bmse000058   1    
     16   covalent   SING   C3    H21   bmse000058   1    
     17   covalent   SING   C6    O10   bmse000058   1    
     18   covalent   DOUB   C6    O11   bmse000058   1    
     19   covalent   SING   C5    C8    bmse000058   1    
     20   covalent   SING   C5    N9    bmse000058   1    
     21   covalent   SING   C5    H24   bmse000058   1    
     22   covalent   SING   O10   H27   bmse000058   1    
     23   covalent   SING   C8    O13   bmse000058   1    
     24   covalent   DOUB   C8    O14   bmse000058   1    
     25   covalent   SING   N9    H25   bmse000058   1    
     26   covalent   SING   N9    H26   bmse000058   1    
     27   covalent   SING   O13   H28   bmse000058   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          85164906    sid                 O-Succinyl-L-homoserine   'matching entry'   bmse000058   1    
     no   PubChem          4349        sid                 O-Succinyl-L-homoserine   'matching entry'   bmse000058   1    
     no   PubChem          439406      cid                 O-Succinyl-L-homoserine   'matching entry'   bmse000058   1    
     no   KEGG             C01118      'compound ID'       O-Succinyl-L-homoserine   'matching entry'   bmse000058   1    
     no   'CAS Registry'   1492-23-5   'registry number'   O-Succinyl-L-homoserine   'matching entry'   bmse000058   1    
     no   CHEBI            16160       ?                   O-Succinyl-L-homoserine   'matching entry'   bmse000058   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   bmse000058   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000058
   _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   O-Succinyl-L-homoserine   'natural abundance'   1   $O_succinyl_L_homoserine   Solute      100   mM   Sigma   O-succinyl-L-homoserine   s7129   bmse000058   1    
     2   D2O                       ?                     1   ?                          Solvent     100   %    ?       ?                         ?       bmse000058   1    
     3   'sodium phosphate'        ?                     1   ?                          Buffer      50    mM   ?       ?                         ?       bmse000058   1    
     4   'sodium azide'            ?                     1   ?                          Cytocide    500   uM   ?       ?                         ?       bmse000058   1    
     5   DSS                       ?                     1   ?                          Reference   500   uM   ?       ?                         ?       bmse000058   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      bmse000058
   _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   bmse000058   1    
     temperature   298   K    bmse000058   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000058
   _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'   bmse000058   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Processing   bmse000058   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000058
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000058   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000058   2    
     Processing        bmse000058   2    
     'Data analysis'   bmse000058   2    
     'Peak picking'    bmse000058   2    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      bmse000058
   _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'   bmse000058   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000058   3    
     'Peak picking'    bmse000058   3    

   stop_

save_

save_software_4
   _Software.Sf_category   software
   _Software.Sf_framecode  software_4
   _Software.Entry_ID      bmse000058
   _Software.ID            4
   _Software.Name          NUTS
   _Software.Version       '1D Version - 20060331'

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Acorn NMR Inc.'   bmse000058   4    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000058   4    
     'Peak picking'    bmse000058   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        bmse000058
   _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      bmse000058
   _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   bmse000058   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000058   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000058   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000058   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000058   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000058   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'   bmse000058   1    
     1   1H.list            text/plain       nmr/set01/transitions   'Peak list'                  bmse000058   1    
     1   1H.png             image/png        nmr/set01/spectra       'Spectral image'             bmse000058   1    
     2   HH_TOCSY           text/directory   nmr/set01/              'NMR experiment directory'   bmse000058   1    
     2   HH_TOCSY.list      text/plain       nmr/set01/transitions   'Peak list'                  bmse000058   1    
     2   HH_TOCSY.png       image/png        nmr/set01/spectra       'Spectral image'             bmse000058   1    
     3   13C                text/directory   nmr/set01/              'NMR experiment directory'   bmse000058   1    
     3   13C.list           text/plain       nmr/set01/transitions   'Peak list'                  bmse000058   1    
     3   13C.png            image/png        nmr/set01/spectra       'Spectral image'             bmse000058   1    
     4   DEPT_90            text/directory   nmr/set01/              'NMR experiment directory'   bmse000058   1    
     4   DEPT_90.list       text/plain       nmr/set01/transitions   'Peak list'                  bmse000058   1    
     4   DEPT_90.png        image/png        nmr/set01/spectra       'Spectral image'             bmse000058   1    
     5   DEPT_135           text/directory   nmr/set01/              'NMR experiment directory'   bmse000058   1    
     5   DEPT_135.list      text/plain       nmr/set01/transitions   'Peak list'                  bmse000058   1    
     5   DEPT_135.png       image/png        nmr/set01/spectra       'Spectral image'             bmse000058   1    
     6   1H_13C_HSQC        text/directory   nmr/set01/              'NMR experiment directory'   bmse000058   1    
     6   1H_13C_HSQC.list   text/plain       nmr/set01/transitions   'Peak list'                  bmse000058   1    
     6   1H_13C_HSQC.png    image/png        nmr/set01/spectra       'Spectral image'             bmse000058   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      bmse000058
   _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   bmse000058   1    
     C   13   DSS   'methyl protons'   ppm   0.00   ?          indirect   0.251449530   bmse000058   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                     bmse000058
   _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   bmse000058   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000058   1    
     3   '1D 13C'             1   $sample_1   bmse000058   1    
     4   '1D DEPT90'          1   $sample_1   bmse000058   1    
     5   '1D DEPT135'         1   $sample_1   bmse000058   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000058   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   bmse000058   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   C2    C   13   34.644   4   C3    bmse000058   1    
     2    1   1   1   C4    C   13   64.459   1   C5    bmse000058   1    
     3    1   1   1   C1    C   13   33.200   4   C6    bmse000058   1    
     4    1   1   1   C3    C   13   32.044   1   C7    bmse000058   1    
     5    1   1   1   C5    C   13   55.519   1   C9    bmse000058   1    
     6    1   1   1   H18   H   1    2.611    4   H16   bmse000058   1    
     7    1   1   1   H19   H   1    2.469    4   H17   bmse000058   1    
     8    1   1   1   H22   H   1    4.262    1   H18   bmse000058   1    
     9    1   1   1   H23   H   1    4.262    1   H19   bmse000058   1    
     10   1   1   1   H16   H   1    2.611    4   H20   bmse000058   1    
     11   1   1   1   H17   H   1    2.469    4   H21   bmse000058   1    
     12   1   1   1   H20   H   1    2.24     1   H22   bmse000058   1    
     13   1   1   1   H21   H   1    2.24     1   H23   bmse000058   1    
     14   1   1   1   H24   H   1    3.842    1   H24   bmse000058   1    

   stop_

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

     1   1    bmse000058   1    
     1   3    bmse000058   1    
     2   6    bmse000058   1    
     2   7    bmse000058   1    
     2   10   bmse000058   1    
     2   11   bmse000058   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                       bmse000058
   _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   bmse000058   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   bmse000058   1    
     2   $software_4   bmse000058   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000058   1    
     2   bmse000058   1    
     3   bmse000058   1    
     4   bmse000058   1    
     5   bmse000058   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   2   volume   bmse000058   1    
     2   1   volume   bmse000058   1    
     3   2   volume   bmse000058   1    
     4   2   volume   bmse000058   1    
     5   2   volume   bmse000058   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   4.262   t    bmse000058   1    
     2   1   3.842   dd   bmse000058   1    
     3   1   2.611   t    bmse000058   1    
     4   1   2.469   t    bmse000058   1    
     5   1   2.24    dm   bmse000058   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   4.262   1   1   1   H22   bmse000058   1    
     1   1   4.262   1   1   1   H23   bmse000058   1    
     2   1   3.842   1   1   1   H24   bmse000058   1    
     3   1   2.611   1   1   1   H18   bmse000058   1    
     3   1   2.611   1   1   1   H19   bmse000058   1    
     3   1   2.611   1   1   1   H16   bmse000058   1    
     3   1   2.611   1   1   1   H17   bmse000058   1    
     4   1   2.469   1   1   1   H18   bmse000058   1    
     4   1   2.469   1   1   1   H19   bmse000058   1    
     4   1   2.469   1   1   1   H16   bmse000058   1    
     4   1   2.469   1   1   1   H17   bmse000058   1    
     5   1   2.24    1   1   1   H20   bmse000058   1    
     5   1   2.24    1   1   1   H21   bmse000058   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000058   1    
     2    bmse000058   1    
     3    bmse000058   1    
     4    bmse000058   1    
     5    bmse000058   1    
     6    bmse000058   1    
     7    bmse000058   1    
     8    bmse000058   1    
     9    bmse000058   1    
     10   bmse000058   1    
     11   bmse000058   1    
     12   bmse000058   1    
     13   bmse000058   1    
     14   bmse000058   1    
     15   bmse000058   1    
     16   bmse000058   1    
     17   bmse000058   1    
     18   bmse000058   1    
     19   bmse000058   1    
     20   bmse000058   1    
     21   bmse000058   1    
     22   bmse000058   1    
     23   bmse000058   1    
     24   bmse000058   1    
     25   bmse000058   1    
     26   bmse000058   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    1.330   Height   bmse000058   1    
     2    2.705   Height   bmse000058   1    
     3    1.392   Height   bmse000058   1    
     4    0.734   Height   bmse000058   1    
     5    0.895   Height   bmse000058   1    
     6    0.934   Height   bmse000058   1    
     7    0.782   Height   bmse000058   1    
     8    0.971   Height   bmse000058   1    
     9    2.197   Height   bmse000058   1    
     10   1.708   Height   bmse000058   1    
     11   1.845   Height   bmse000058   1    
     12   2.243   Height   bmse000058   1    
     13   1.055   Height   bmse000058   1    
     14   0.100   Height   bmse000058   1    
     15   0.316   Height   bmse000058   1    
     16   0.334   Height   bmse000058   1    
     17   0.301   Height   bmse000058   1    
     18   0.578   Height   bmse000058   1    
     19   0.571   Height   bmse000058   1    
     20   0.199   Height   bmse000058   1    
     21   0.197   Height   bmse000058   1    
     22   0.476   Height   bmse000058   1    
     23   0.513   Height   bmse000058   1    
     24   0.341   Height   bmse000058   1    
     25   0.277   Height   bmse000058   1    
     26   0.098   Height   bmse000058   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   4.277   bmse000058   1    
     2    1   4.262   bmse000058   1    
     3    1   4.246   bmse000058   1    
     4    1   3.857   bmse000058   1    
     5    1   3.844   bmse000058   1    
     6    1   3.838   bmse000058   1    
     7    1   3.826   bmse000058   1    
     8    1   2.626   bmse000058   1    
     9    1   2.610   bmse000058   1    
     10   1   2.592   bmse000058   1    
     11   1   2.486   bmse000058   1    
     12   1   2.468   bmse000058   1    
     13   1   2.453   bmse000058   1    
     14   1   2.348   bmse000058   1    
     15   1   2.333   bmse000058   1    
     16   1   2.320   bmse000058   1    
     17   1   2.309   bmse000058   1    
     18   1   2.294   bmse000058   1    
     19   1   2.281   bmse000058   1    
     20   1   2.266   bmse000058   1    
     21   1   2.215   bmse000058   1    
     22   1   2.200   bmse000058   1    
     23   1   2.182   bmse000058   1    
     24   1   2.162   bmse000058   1    
     25   1   2.143   bmse000058   1    
     26   1   2.128   bmse000058   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                       bmse000058
   _Spectral_peak_list.ID                             2
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  3
   _Spectral_peak_list.Experiment_name                '1D 13C'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   25062.656641604   bmse000058   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_2   bmse000058   2    
     2   $software_4   bmse000058   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000058   2    
     2   bmse000058   2    
     3   bmse000058   2    
     4   bmse000058   2    
     5   bmse000058   2    
     6   bmse000058   2    
     7   bmse000058   2    
     8   bmse000058   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   183.886   s   bmse000058   2    
     2   1   178.367   ?   bmse000058   2    
     3   1   176.77    ?   bmse000058   2    
     4   1   64.459    ?   bmse000058   2    
     5   1   55.519    ?   bmse000058   2    
     6   1   34.644    ?   bmse000058   2    
     7   1   33.2      ?   bmse000058   2    
     8   1   32.044    ?   bmse000058   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

     4   1   64.459   1   1   1   C4   bmse000058   2    
     5   1   55.519   1   1   1   C5   bmse000058   2    
     6   1   34.644   1   1   1   C2   bmse000058   2    
     6   1   34.644   1   1   1   C1   bmse000058   2    
     7   1   33.2     1   1   1   C2   bmse000058   2    
     7   1   33.2     1   1   1   C1   bmse000058   2    
     8   1   32.044   1   1   1   C3   bmse000058   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse000058   2    
     2   bmse000058   2    
     3   bmse000058   2    
     4   bmse000058   2    
     5   bmse000058   2    
     6   bmse000058   2    
     7   bmse000058   2    
     8   bmse000058   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   20.272    Height   bmse000058   2    
     2   33.685    Height   bmse000058   2    
     3   19.740    Height   bmse000058   2    
     4   74.318    Height   bmse000058   2    
     5   87.189    Height   bmse000058   2    
     6   99.047    Height   bmse000058   2    
     7   105.598   Height   bmse000058   2    
     8   72.375    Height   bmse000058   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   183.910   bmse000058   2    
     2   1   178.384   bmse000058   2    
     3   1   176.792   bmse000058   2    
     4   1   64.478    bmse000058   2    
     5   1   55.530    bmse000058   2    
     6   1   34.664    bmse000058   2    
     7   1   33.221    bmse000058   2    
     8   1   32.073    bmse000058   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                       bmse000058
   _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'   17123.2876712329   bmse000058   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   bmse000058   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000058   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   55.517   s   bmse000058   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   55.517   1   1   1   C5   bmse000058   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                       bmse000058
   _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'   17123.2876712329   bmse000058   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   bmse000058   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000058   4    
     2   bmse000058   4    
     3   bmse000058   4    
     4   bmse000058   4    
     5   bmse000058   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   64.461   negative   s   bmse000058   4    
     2   1   55.517   positive   ?   bmse000058   4    
     3   1   34.643   negative   ?   bmse000058   4    
     4   1   33.206   negative   ?   bmse000058   4    
     5   1   32.051   negative   ?   bmse000058   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   64.461   1   1   1   C4   bmse000058   4    
     2   1   55.517   1   1   1   C5   bmse000058   4    
     3   1   34.643   1   1   1   C2   bmse000058   4    
     3   1   34.643   1   1   1   C1   bmse000058   4    
     4   1   33.206   1   1   1   C2   bmse000058   4    
     4   1   33.206   1   1   1   C1   bmse000058   4    
     5   1   32.051   1   1   1   C3   bmse000058   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                       bmse000058
   _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'   4807.69230769231   bmse000058   5    
     2   C   13   'Full C'   4095.00409500409   bmse000058   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   bmse000058   5    
     3   $software_3   bmse000058   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Details
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   '1 bond'   bmse000058   5    
     2   ?          bmse000058   5    
     3   ?          bmse000058   5    
     4   ?          bmse000058   5    
     5   ?          bmse000058   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   4.266    bmse000058   5    
     1   2   64.458   bmse000058   5    
     2   1   3.845    bmse000058   5    
     2   2   55.506   bmse000058   5    
     3   1   2.614    bmse000058   5    
     3   2   33.194   bmse000058   5    
     4   1   2.475    bmse000058   5    
     4   2   34.618   bmse000058   5    
     5   1   2.247    bmse000058   5    
     5   2   32.033   bmse000058   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   4.266    1   1   1   H22   'Long range coupling with peak(s) 5'      bmse000058   5    
     1   1   4.266    1   1   1   H23   'Long range coupling with peak(s) 5'      bmse000058   5    
     1   2   64.458   1   1   1   C4    ?                                         bmse000058   5    
     2   1   3.845    1   1   1   H24   'Long range coupling with peak(s) 5'      bmse000058   5    
     2   2   55.506   1   1   1   C5    ?                                         bmse000058   5    
     3   1   2.614    1   1   1   H18   'Long range coupling with peak(s) 4'      bmse000058   5    
     3   1   2.614    1   1   1   H19   'Long range coupling with peak(s) 4'      bmse000058   5    
     3   1   2.614    1   1   1   H16   'Long range coupling with peak(s) 4'      bmse000058   5    
     3   1   2.614    1   1   1   H17   'Long range coupling with peak(s) 4'      bmse000058   5    
     3   2   33.194   1   1   1   C2    ?                                         bmse000058   5    
     3   2   33.194   1   1   1   C1    ?                                         bmse000058   5    
     4   1   2.475    1   1   1   H18   'Long range coupling with peak(s) 3'      bmse000058   5    
     4   1   2.475    1   1   1   H19   'Long range coupling with peak(s) 3'      bmse000058   5    
     4   1   2.475    1   1   1   H16   'Long range coupling with peak(s) 3'      bmse000058   5    
     4   1   2.475    1   1   1   H17   'Long range coupling with peak(s) 3'      bmse000058   5    
     4   2   34.618   1   1   1   C2    ?                                         bmse000058   5    
     4   2   34.618   1   1   1   C1    ?                                         bmse000058   5    
     5   1   2.247    1   1   1   H20   'Long range coupling with peak(s) 1, 2'   bmse000058   5    
     5   1   2.247    1   1   1   H21   'Long range coupling with peak(s) 1, 2'   bmse000058   5    
     5   2   32.033   1   1   1   C3    ?                                         bmse000058   5    

   stop_

save_
