data_bmse000042

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000042
   _Entry.Title                         L_leucine
   _Entry.Version_type                  update
   _Entry.Submission_date               2006-02-23
   _Entry.Accession_date                2006-02-23
   _Entry.Last_release_date             2013-03-26
   _Entry.Original_release_date         2006-02-23
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.31
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000042
   _Entry.BMRB_internal_directory_name  L_leucine

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

     1   Francisca   Jofre      F.   ?    bmse000042    
     2   Mark        Anderson   M.   E.   bmse000042    
     3   John        Markley    J.   L.   bmse000042    

   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   bmse000042    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000042    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   8    bmse000042    
     '1H chemical shifts'    10   bmse000042    

   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'                                                            bmse000042    
     2    .   .   2006-11-09   2006-02-23   update     Author   'Assignments provided by Brendan Hodis of MMC'                                         bmse000042    
     3    .   .   2007-07-13   2006-02-23   update     BMRB     '_Chem_comp_atom loop added to chem_comp saveframe'                                    bmse000042    
     4    .   .   2007-09-11   2006-02-23   update     BMRB     'STAR format corrections'                                                              bmse000042    
     5    .   .   2007-10-03   2006-02-23   update     Author   'Transitions provided by Gareth Westler'                                               bmse000042    
     6    .   .   2008-03-17   2006-02-23   update     BMRB     'Added, optionally populated, loop value _Peak_char.Coupling_pattern'                  bmse000042    
     7    .   .   2008-10-21   2006-02-23   update     BMRB     'Added assembly and entity information'                                                bmse000042    
     8    .   .   2008-11-03   2006-02-23   update     BMRB     'Altered tag names due to dictionary update'                                           bmse000042    
     9    .   .   2009-07-20   2006-02-23   update     BMRB     'Updated the InChI string to match PubChem'                                            bmse000042    
     10   .   .   2010-08-12   2006-02-23   update     BMRB     'Corrected a carbon peak: was 556.11 now 56.11'                                        bmse000042    
     11   .   .   2010-11-08   2006-02-23   update     BMRB     'Reset sweep widths to those found in parameter files'                                 bmse000042    
     12   .   .   2010-11-09   2006-02-23   update     BMRB     'Set NMR_STAR_version to correct version'                                              bmse000042    
     13   .   .   2010-11-30   2006-02-23   update     BMRB     'Added 3 PDB IDs to Chem_comp_db_link'                                                 bmse000042    
     14   .   .   2011-01-14   2006-02-23   update     BMRB     'Removed previous assigned chemical shifts and  peak lists'                            bmse000042    
     15   .   .   2011-01-14   2006-02-23   update     BMRB     'Replaced spectral data with new data and images'                                      bmse000042    
     16   .   .   2011-01-28   2006-02-23   update     BMRB     'Reset Formula_mono_iso_wt_13C_15N'                                                    bmse000042    
     17   .   .   2011-02-24   2006-02-23   update     BMRB     'Reprocessed assignments for new data'                                                 bmse000042    
     18   .   .   2011-04-04   2006-02-23   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000042    
     19   .   .   2011-07-07   2006-02-23   update     BMRB     'Added or updated data for 1H at 0.5 and 2mM'                                          bmse000042    
     20   .   .   2011-09-09   2006-02-23   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000042    
     21   .   .   2011-12-08   2006-02-23   update     BMRB     'Changing chemcomp name from L-leucine for database consistency'                       bmse000042    
     22   .   .   2011-12-14   2006-02-23   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000042    
     23   .   .   2012-07-16   2006-02-23   update     BMRB     'removed existing assignments, existing spectral peaks'                                bmse000042    
     24   .   .   2012-07-16   2006-02-23   update     BMRB     'Updating transitions; fixed peak description'                                         bmse000042    
     25   .   .   2012-07-24   2006-02-23   update     BMRB     'Fixed potential erros in assigned chemical shifts'                                    bmse000042    
     26   .   .   2012-07-26   2006-02-23   update     BMRB     'Added HSQC with short sweep widths to experiment list'                                bmse000042    
     27   .   .   2012-09-12   2006-02-23   update     BMRB     'Fixed erroneous sample label for 2mM 1H spectral loop'                                bmse000042    
     28   .   .   2012-09-13   2006-02-23   update     BMRB     'Added PubChem SID 85164890 to database loop'                                          bmse000042    
     29   .   .   2012-09-18   2006-02-23   update     BMRB     'Fixed bad reference concentrations in sample loops'                                   bmse000042    
     30   .   .   2012-10-17   2006-02-23   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000042    
     31   .   .   2013-03-26   2006-02-23   update     BMRB     "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'"                      bmse000042    
     32   .   .   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000042    
     33   .   .   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000042    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000042
   _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.   bmse000042   1    
     2    T.   Barrett      T.   ?    bmse000042   1    
     3    D.   Benson       D.   A.   bmse000042   1    
     4    S.   Bryant       S.   H.   bmse000042   1    
     5    K.   Canese       K.   ?    bmse000042   1    
     6    V.   Chetvenin    V.   ?    bmse000042   1    
     7    D.   Church       D.   M.   bmse000042   1    
     8    M.   DiCuccio     M.   ?    bmse000042   1    
     9    R.   Edgar        R.   ?    bmse000042   1    
     10   S.   Federhen     S.   ?    bmse000042   1    
     11   L.   Geer         L.   Y.   bmse000042   1    
     12   W.   Helmberg     W.   ?    bmse000042   1    
     13   Y.   Kapustin     Y.   ?    bmse000042   1    
     14   D.   Kenton       D.   L.   bmse000042   1    
     15   O.   Khovayko     O.   ?    bmse000042   1    
     16   D.   Lipman       D.   J.   bmse000042   1    
     17   T.   Madden       T.   L.   bmse000042   1    
     18   D.   Maglott      D.   R.   bmse000042   1    
     19   J.   Ostell       J.   ?    bmse000042   1    
     20   K.   Pruitt       K.   D.   bmse000042   1    
     21   G.   Schuler      G.   D.   bmse000042   1    
     22   L.   Schriml      L.   M.   bmse000042   1    
     23   E.   Sequeira     E.   ?    bmse000042   1    
     24   S.   Sherry       S.   T.   bmse000042   1    
     25   K.   Sirotkin     K.   ?    bmse000042   1    
     26   A.   Souvorov     A.   ?    bmse000042   1    
     27   G.   Starchenko   G.   ?    bmse000042   1    
     28   T.   Suzek        T.   O.   bmse000042   1    
     29   R.   Tatusov      R.   ?    bmse000042   1    
     30   T.   Tatusova     T.   A.   bmse000042   1    
     31   L.   Bagner       L.   ?    bmse000042   1    
     32   E.   Yaschenko    E.   ?    bmse000042   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000042
   _Assembly.ID                    1
   _Assembly.Name                  L-Leucine
   _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   L_leucine   1   $L_leucine   yes   native   no   no   bmse000042   1    

   stop_

save_

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

save_L_leucine
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     L_leucine
   _Entity.Entry_ID                         bmse000042
   _Entity.ID                               1
   _Entity.Name                             L-leucine
   _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   bmse000042   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      bmse000042
   _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   $L_leucine   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000042   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      bmse000042
   _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   $L_leucine   'chemical synthesis'   bmse000042   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                     bmse000042
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         L-Leucine
   _Chem_comp.Type                         non-polymer
   _Chem_comp.InChI_code                   InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     no
   _Chem_comp.Formula                      'C6 H13 N O2'
   _Chem_comp.Formula_weight               131.1729200000
   _Chem_comp.Formula_mono_iso_wt_nat      131.094628667
   _Chem_comp.Formula_mono_iso_wt_13C      137.114757693
   _Chem_comp.Formula_mono_iso_wt_15N      132.09166356
   _Chem_comp.Formula_mono_iso_wt_13C_15N  138.1117925867
   _Chem_comp.Image_file_name              bmse000042.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000042.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

     'L-Norvaline, 4-methyl-'                    synonym   bmse000042   1    
     'Leucina [Latin,Spanish]'                   synonym   bmse000042   1    
     '(S)-2-Amino-4-methylvaleric acid'          synonym   bmse000042   1    
     'L-(-)-2-Amino-4-methylpentanoic acid'      synonym   bmse000042   1    
     Leu                                         synonym   bmse000042   1    
     (S)-Leucine                                 synonym   bmse000042   1    
     '2-Amino-4-methylvaleric acid'              synonym   bmse000042   1    
     (2S)-alpha-Leucine                          synonym   bmse000042   1    
     '2-Amino-4-methylpentanoic acid (L)'        synonym   bmse000042   1    
     '(2S)-alpha-2-Amino-4-methylvaleric acid'   synonym   bmse000042   1    
     Leucine                                     synonym   bmse000042   1    
     'Valeric acid, 2-amino-4-methyl-, (S)-'     synonym   bmse000042   1    
     'LEUCINE, L-'                               synonym   bmse000042   1    
     'Leucinum [INN-Latin]'                      synonym   bmse000042   1    
     'L-alpha-Aminoisocaproic acid'              synonym   bmse000042   1    
     'Pentanoic acid, 2-amino-4-methyl-, (S)-'   synonym   bmse000042   1    
     '2-Amino-4-methylpentanoic acid, (S)-'      synonym   bmse000042   1    
     'Leucina [INN-Spanish]'                     synonym   bmse000042   1    
     L-Leucine                                   synonym   bmse000042   1    
     '(S)-2-Amino-4-methylpentanoic acid'        synonym   bmse000042   1    
     '2-Amino-4-methylvaleric acid (L)'          synonym   bmse000042   1    
     'Leucin [German]'                           synonym   bmse000042   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/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1   INCHI   na       na      bmse000042   1    
     InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1   INCHI   ALATIS   3.003   bmse000042   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-amino-4-methyl-pentanoic acid'   IUPAC   bmse000042   1    

   stop_

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

     isomeric    CC(C)C[C@@H](C(=O)O)N   bmse000042   1    
     canonical   CC(C)CC(C(=O)O)N        bmse000042   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

     N7    N   2.8660   1.0000    1    bmse000042   1    
     C5    C   3.7321   0.5000    2    bmse000042   1    
     C6    C   4.5981   1.0000    3    bmse000042   1    
     O8    O   4.5981   2.0000    4    bmse000042   1    
     C3    C   3.7321   -0.5000   5    bmse000042   1    
     C4    C   2.8660   -1.0000   6    bmse000042   1    
     C1    C   2.8660   -2.0000   7    bmse000042   1    
     C2    C   2.0000   -0.5000   8    bmse000042   1    
     O9    O   5.4641   0.5000    9    bmse000042   1    
     H20   H   2.3291   0.6900    10   bmse000042   1    
     H21   H   2.8660   1.6200    11   bmse000042   1    
     H19   H   3.7321   1.1200    12   bmse000042   1    
     H16   H   3.9441   -1.0826   13   bmse000042   1    
     H17   H   4.3426   -0.3923   14   bmse000042   1    
     H18   H   2.8660   -0.3800   15   bmse000042   1    
     H12   H   2.2460   -2.0000   16   bmse000042   1    
     H10   H   2.8660   -2.6200   17   bmse000042   1    
     H11   H   3.4860   -2.0000   18   bmse000042   1    
     H13   H   2.3100   0.0369    19   bmse000042   1    
     H14   H   1.4631   -0.1900   20   bmse000042   1    
     H15   H   1.6900   -1.0369   21   bmse000042   1    
     H22   H   6.0010   0.8100    22   bmse000042   1    

   stop_

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

     N7    N1    BMRB     bmse000042   1    
     C5    C2    BMRB     bmse000042   1    
     C6    C3    BMRB     bmse000042   1    
     O8    O4    BMRB     bmse000042   1    
     C3    C5    BMRB     bmse000042   1    
     C4    C6    BMRB     bmse000042   1    
     C1    C7    BMRB     bmse000042   1    
     C2    C8    BMRB     bmse000042   1    
     O9    O9    BMRB     bmse000042   1    
     H20   H10   BMRB     bmse000042   1    
     H21   H11   BMRB     bmse000042   1    
     H19   H12   BMRB     bmse000042   1    
     H16   H13   BMRB     bmse000042   1    
     H17   H14   BMRB     bmse000042   1    
     H18   H15   BMRB     bmse000042   1    
     H12   H16   BMRB     bmse000042   1    
     H10   H17   BMRB     bmse000042   1    
     H11   H18   BMRB     bmse000042   1    
     H13   H19   BMRB     bmse000042   1    
     H14   H20   BMRB     bmse000042   1    
     H15   H21   BMRB     bmse000042   1    
     H22   H22   BMRB     bmse000042   1    
     N7    N7    ALATIS   bmse000042   1    
     C5    C5    ALATIS   bmse000042   1    
     C6    C6    ALATIS   bmse000042   1    
     O8    O8    ALATIS   bmse000042   1    
     C3    C3    ALATIS   bmse000042   1    
     C4    C4    ALATIS   bmse000042   1    
     C1    C1    ALATIS   bmse000042   1    
     C2    C2    ALATIS   bmse000042   1    
     O9    O9    ALATIS   bmse000042   1    
     H20   H20   ALATIS   bmse000042   1    
     H21   H21   ALATIS   bmse000042   1    
     H19   H19   ALATIS   bmse000042   1    
     H16   H16   ALATIS   bmse000042   1    
     H17   H17   ALATIS   bmse000042   1    
     H18   H18   ALATIS   bmse000042   1    
     H12   H12   ALATIS   bmse000042   1    
     H10   H10   ALATIS   bmse000042   1    
     H11   H11   ALATIS   bmse000042   1    
     H13   H13   ALATIS   bmse000042   1    
     H14   H14   ALATIS   bmse000042   1    
     H15   H15   ALATIS   bmse000042   1    
     H22   H22   ALATIS   bmse000042   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   C5   N7    bmse000042   1    
     2    covalent   SING   N7   H20   bmse000042   1    
     3    covalent   SING   N7   H21   bmse000042   1    
     4    covalent   SING   C5   C6    bmse000042   1    
     5    covalent   SING   C5   C3    bmse000042   1    
     6    covalent   SING   C5   H19   bmse000042   1    
     7    covalent   DOUB   C6   O8    bmse000042   1    
     8    covalent   SING   C6   O9    bmse000042   1    
     9    covalent   SING   C3   C4    bmse000042   1    
     10   covalent   SING   C3   H16   bmse000042   1    
     11   covalent   SING   C3   H17   bmse000042   1    
     12   covalent   SING   C4   C1    bmse000042   1    
     13   covalent   SING   C4   C2    bmse000042   1    
     14   covalent   SING   C4   H18   bmse000042   1    
     15   covalent   SING   C1   H12   bmse000042   1    
     16   covalent   SING   C1   H10   bmse000042   1    
     17   covalent   SING   C1   H11   bmse000042   1    
     18   covalent   SING   C2   H13   bmse000042   1    
     19   covalent   SING   C2   H14   bmse000042   1    
     20   covalent   SING   C2   H15   bmse000042   1    
     21   covalent   SING   O9   H22   bmse000042   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          85164890    sid                    L-Leucine   'matching entry'   bmse000042   1    
     no   PubChem          148996      sid                    L-Leucine   'matching entry'   bmse000042   1    
     no   PubChem          6106        cid                    L-Leucine   'matching entry'   bmse000042   1    
     no   PubChem          3423        sid                    L-Leucine   'matching entry'   bmse000042   1    
     no   KEGG             C00123      'compound ID'          L-Leucine   'matching entry'   bmse000042   1    
     no   'CAS Registry'   61-90-5     'registry number'      L-Leucine   'matching entry'   bmse000042   1    
     no   'CAS Registry'   7005-03-0   'registry number'      L-Leucine   'matching entry'   bmse000042   1    
     no   CHEBI            15603       ?                      L-Leucine   'matching entry'   bmse000042   1    
     no   'FEMA No.'       3297        ?                      L-Leucine   'matching entry'   bmse000042   1    
     no   NSC              46709       ?                      L-Leucine   'matching entry'   bmse000042   1    
     no   EINECS           200-522-0   ?                      L-Leucine   'matching entry'   bmse000042   1    
     no   PDB              LEU         'Chemical Component'   L-Leucine   'matching entry'   bmse000042   1    
     no   PDB              LEU_LFOH    'Chemical Component'   L-Leucine   'matching entry'   bmse000042   1    
     no   PDB              LEU_LFZW    'Chemical Component'   L-Leucine   'matching entry'   bmse000042   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   bmse000042   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000042
   _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.Entry_ID
      _Sample_component.Sample_ID

     1   'L- Leucine'         'natural abundance'   1   $L_leucine   Solute      100   mM   sigma   'L- Leucine'   bmse000042   1    
     2   D2O                  ?                     ?   ?            Solvent     100   %    ?       ?              bmse000042   1    
     3   'sodium phosphate'   ?                     ?   ?            Buffer      50    mM   ?       ?              bmse000042   1    
     4   'sodium azide'       ?                     ?   ?            Cytocide    500   uM   ?       ?              bmse000042   1    
     5   DSS                  ?                     ?   ?            Reference   0.1   %    ?       ?              bmse000042   1    

   stop_

save_

save_sample_2
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_2
   _Sample.Entry_ID      bmse000042
   _Sample.ID            2
   _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.Entry_ID
      _Sample_component.Sample_ID

     1   'L- Leucine'         'natural abundance'   1   $L_leucine   Solute      0.5      mM   sigma   'L- Leucine'   bmse000042   2    
     2   D2O                  ?                     ?   ?            Solvent     100      %    ?       ?              bmse000042   2    
     3   'sodium phosphate'   ?                     ?   ?            Buffer      50       mM   ?       ?              bmse000042   2    
     4   'sodium azide'       ?                     ?   ?            Cytocide    500      uM   ?       ?              bmse000042   2    
     5   DSS                  ?                     ?   ?            Reference   0.0005   %    ?       ?              bmse000042   2    

   stop_

save_

save_sample_3
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_3
   _Sample.Entry_ID      bmse000042
   _Sample.ID            3
   _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.Entry_ID
      _Sample_component.Sample_ID

     1   'L- Leucine'         'natural abundance'   1   $L_leucine   Solute      2.0     mM   sigma   'L- Leucine'   bmse000042   3    
     2   D2O                  ?                     ?   ?            Solvent     100     %    ?       ?              bmse000042   3    
     3   'sodium phosphate'   ?                     ?   ?            Buffer      50      mM   ?       ?              bmse000042   3    
     4   'sodium azide'       ?                     ?   ?            Cytocide    500     uM   ?       ?              bmse000042   3    
     5   DSS                  ?                     ?   ?            Reference   0.002   %    ?       ?              bmse000042   3    

   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      bmse000042
   _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   bmse000042   1    
     temperature   298   K    bmse000042   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000042
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000042   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000042   1    
     Processing        bmse000042   1    
     'Data analysis'   bmse000042   1    
     'Peak picking'    bmse000042   1    

   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        bmse000042
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  500

save_

save_Bruker_DMX_400
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_400
   _NMR_spectrometer.Entry_ID        bmse000042
   _NMR_spectrometer.ID              2
   _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      bmse000042
   _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, 0.5 mM'               yes   2   $sample_2   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000042   1    
     2    '1D 1H, 2.0 mM'               yes   3   $sample_3   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000042   1    
     3    '1D 1H'                       yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000042   1    
     4    '2D [1H,1H]-TOCSY'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000042   1    
     5    '1D 13C'                      yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000042   1    
     6    '1D DEPT90'                   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000042   1    
     7    '1D DEPT135'                  yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000042   1    
     8    '2D [1H,13C]-HSQC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000042   1    
     9    '2D [1H,13C]-HMBC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000042   1    
     10   '2D [1H,1H]-COSY'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000042   1    
     11   '2D [1H,13C]-HSQC SW small'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   2   $Bruker_DMX_400   bmse000042   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/set02/                      'NMR experiment directory'   bmse000042   1    
     1    00.png   image/png        nmr/set02/spectra/1H            'Spectral image'             bmse000042   1    
     1    01.png   image/png        nmr/set02/spectra/1H            'Spectral image'             bmse000042   1    
     1    02.png   image/png        nmr/set02/spectra/1H            'Spectral image'             bmse000042   1    
     2    1        text/directory   nmr/set03/                      'NMR experiment directory'   bmse000042   1    
     2    00.png   image/png        nmr/set03/spectra/1H            'Spectral image'             bmse000042   1    
     2    01.png   image/png        nmr/set03/spectra/1H            'Spectral image'             bmse000042   1    
     2    02.png   image/png        nmr/set03/spectra/1H            'Spectral image'             bmse000042   1    
     3    1        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000042   1    
     3    00.png   image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000042   1    
     3    01.png   image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000042   1    
     3    02.png   image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000042   1    
     4    2        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000042   1    
     4    00.png   image/png        nmr/set01/spectra/HH_TOCSY      'Spectral image'             bmse000042   1    
     4    01.png   image/png        nmr/set01/spectra/HH_TOCSY      'Spectral image'             bmse000042   1    
     5    3        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000042   1    
     5    00.png   image/png        nmr/set01/spectra/13C           'Spectral image'             bmse000042   1    
     5    01.png   image/png        nmr/set01/spectra/13C           'Spectral image'             bmse000042   1    
     6    4        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000042   1    
     6    00.png   image/png        nmr/set01/spectra/DEPT_90       'Spectral image'             bmse000042   1    
     7    5        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000042   1    
     7    00.png   image/png        nmr/set01/spectra/DEPT_135      'Spectral image'             bmse000042   1    
     7    01.png   image/png        nmr/set01/spectra/DEPT_135      'Spectral image'             bmse000042   1    
     8    6        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000042   1    
     8    00.png   image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse000042   1    
     8    01.png   image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse000042   1    
     9    7        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000042   1    
     9    00.png   image/png        nmr/set01/spectra/1H_13C_HMBC   'Spectral image'             bmse000042   1    
     9    01.png   image/png        nmr/set01/spectra/1H_13C_HMBC   'Spectral image'             bmse000042   1    
     10   8        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000042   1    
     10   00.png   image/png        nmr/set01/spectra/HH_COSY       'Spectral image'             bmse000042   1    
     10   01.png   image/png        nmr/set01/spectra/HH_COSY       'Spectral image'             bmse000042   1    
     11   1        text/directory   nmr/set04/                      'NMR experiment directory'   bmse000042   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      bmse000042
   _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   bmse000042   1    
     C   13   DSS   'methyl carbons'   ppm   0.00   internal   direct   1.000000000   bmse000042   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                     bmse000042
   _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, 0.5 mM'      1   $sample_1   bmse000042   1    
     2    '1D 1H, 2.0 mM'      1   $sample_1   bmse000042   1    
     3    '1D 1H'              1   $sample_1   bmse000042   1    
     4    '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000042   1    
     5    '1D 13C'             1   $sample_1   bmse000042   1    
     6    '1D DEPT90'          1   $sample_1   bmse000042   1    
     7    '1D DEPT135'         1   $sample_1   bmse000042   1    
     8    '2D [1H,13C]-HSQC'   1   $sample_1   bmse000042   1    
     9    '2D [1H,13C]-HMBC'   1   $sample_1   bmse000042   1    
     10   '2D [1H,1H]-COSY'    1   $sample_1   bmse000042   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_1   bmse000042   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   C5    C   13   56.112    1   C2    bmse000042   1    
     2    1   1   1   C6    C   13   178.382   1   C3    bmse000042   1    
     3    1   1   1   C3    C   13   42.526    1   C5    bmse000042   1    
     4    1   1   1   C4    C   13   26.871    1   C6    bmse000042   1    
     5    1   1   1   C1    C   13   24.751    2   C7    bmse000042   1    
     6    1   1   1   C1    C   13   23.589    2   C7    bmse000042   1    
     7    1   1   1   C2    C   13   24.751    2   C8    bmse000042   1    
     8    1   1   1   C2    C   13   23.589    2   C8    bmse000042   1    
     9    1   1   1   H19   H   1    3.719     1   H12   bmse000042   1    
     10   1   1   1   H16   H   1    1.701     4   H13   bmse000042   1    
     11   1   1   1   H17   H   1    1.701     4   H14   bmse000042   1    
     12   1   1   1   H18   H   1    1.701     4   H15   bmse000042   1    
     13   1   1   1   H12   H   1    0.949     1   H16   bmse000042   1    
     14   1   1   1   H10   H   1    0.949     1   H17   bmse000042   1    
     15   1   1   1   H11   H   1    0.949     1   H18   bmse000042   1    
     16   1   1   1   H13   H   1    0.949     1   H19   bmse000042   1    
     17   1   1   1   H14   H   1    0.949     1   H20   bmse000042   1    
     18   1   1   1   H15   H   1    0.949     1   H21   bmse000042   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   5    bmse000042   1    
     1   7    bmse000042   1    
     2   6    bmse000042   1    
     2   8    bmse000042   1    
     3   10   bmse000042   1    
     3   11   bmse000042   1    
     3   12   bmse000042   1    

   stop_

save_

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

save_spectral_peak_1Hp5
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1Hp5
   _Spectral_peak_list.Entry_ID                       bmse000042
   _Spectral_peak_list.ID                             1
   _Spectral_peak_list.Sample_ID                      2
   _Spectral_peak_list.Sample_label                   $sample_2
   _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, 0.5 mM'
   _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'   6493.50649350649   bmse000042   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_1   bmse000042   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000042   1    
     2    bmse000042   1    
     3    bmse000042   1    
     4    bmse000042   1    
     5    bmse000042   1    
     6    bmse000042   1    
     7    bmse000042   1    
     8    bmse000042   1    
     9    bmse000042   1    
     10   bmse000042   1    
     11   bmse000042   1    
     12   bmse000042   1    
     13   bmse000042   1    
     14   bmse000042   1    
     15   bmse000042   1    
     16   bmse000042   1    
     17   bmse000042   1    
     18   bmse000042   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    1.06    Height   bmse000042   1    
     2    0.68    Height   bmse000042   1    
     3    1.64    Height   bmse000042   1    
     4    0.89    Height   bmse000042   1    
     5    0.81    Height   bmse000042   1    
     6    1.24    Height   bmse000042   1    
     7    1.09    Height   bmse000042   1    
     8    2.69    Height   bmse000042   1    
     9    2.03    Height   bmse000042   1    
     10   1.71    Height   bmse000042   1    
     11   1.65    Height   bmse000042   1    
     12   2.20    Height   bmse000042   1    
     13   0.90    Height   bmse000042   1    
     14   1.31    Height   bmse000042   1    
     15   0.70    Height   bmse000042   1    
     16   7.58    Height   bmse000042   1    
     17   15.00   Height   bmse000042   1    
     18   7.22    Height   bmse000042   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   3.7232   bmse000042   1    
     2    1   3.7160   bmse000042   1    
     3    1   3.7071   bmse000042   1    
     4    1   3.6969   bmse000042   1    
     5    1   1.7357   bmse000042   1    
     6    1   1.7251   bmse000042   1    
     7    1   1.7130   bmse000042   1    
     8    1   1.7055   bmse000042   1    
     9    1   1.6974   bmse000042   1    
     10   1   1.6937   bmse000042   1    
     11   1   1.6903   bmse000042   1    
     12   1   1.6846   bmse000042   1    
     13   1   1.6737   bmse000042   1    
     14   1   1.6661   bmse000042   1    
     15   1   1.6487   bmse000042   1    
     16   1   0.9600   bmse000042   1    
     17   1   0.9482   bmse000042   1    
     18   1   0.9363   bmse000042   1    

   stop_

save_

save_spectral_peak_1H_2
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H_2
   _Spectral_peak_list.Entry_ID                       bmse000042
   _Spectral_peak_list.ID                             2
   _Spectral_peak_list.Sample_ID                      3
   _Spectral_peak_list.Sample_label                   $sample_3
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  2
   _Spectral_peak_list.Experiment_name                '1D 1H, 2.0 mM'
   _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'   6493.50649350649   bmse000042   2    

   stop_

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

     1   $software_1   bmse000042   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000042   2    
     2    bmse000042   2    
     3    bmse000042   2    
     4    bmse000042   2    
     5    bmse000042   2    
     6    bmse000042   2    
     7    bmse000042   2    
     8    bmse000042   2    
     9    bmse000042   2    
     10   bmse000042   2    
     11   bmse000042   2    
     12   bmse000042   2    
     13   bmse000042   2    
     14   bmse000042   2    
     15   bmse000042   2    
     16   bmse000042   2    
     17   bmse000042   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    0.41   Height   bmse000042   2    
     2    0.57   Height   bmse000042   2    
     3    0.53   Height   bmse000042   2    
     4    0.32   Height   bmse000042   2    
     5    0.28   Height   bmse000042   2    
     6    0.44   Height   bmse000042   2    
     7    0.44   Height   bmse000042   2    
     8    0.91   Height   bmse000042   2    
     9    0.78   Height   bmse000042   2    
     10   0.58   Height   bmse000042   2    
     11   0.78   Height   bmse000042   2    
     12   0.33   Height   bmse000042   2    
     13   0.43   Height   bmse000042   2    
     14   0.22   Height   bmse000042   2    
     15   2.63   Height   bmse000042   2    
     16   5.20   Height   bmse000042   2    
     17   2.51   Height   bmse000042   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   3.7182   bmse000042   2    
     2    1   3.7033   bmse000042   2    
     3    1   3.7013   bmse000042   2    
     4    1   3.6929   bmse000042   2    
     5    1   1.7329   bmse000042   2    
     6    1   1.7222   bmse000042   2    
     7    1   1.7097   bmse000042   2    
     8    1   1.7034   bmse000042   2    
     9    1   1.6969   bmse000042   2    
     10   1   1.6879   bmse000042   2    
     11   1   1.6835   bmse000042   2    
     12   1   1.6723   bmse000042   2    
     13   1   1.6631   bmse000042   2    
     14   1   1.6463   bmse000042   2    
     15   1   0.9597   bmse000042   2    
     16   1   0.9478   bmse000042   2    
     17   1   0.9357   bmse000042   2    

   stop_

save_

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                       bmse000042
   _Spectral_peak_list.ID                             3
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  3
   _Spectral_peak_list.Experiment_name                '1D 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'   6493.50649350649   bmse000042   3    

   stop_

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

     1   $software_1   bmse000042   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000042   3    
     2   bmse000042   3    
     3   bmse000042   3    

   stop_

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

     1   0.5   ?     integration   bmse000042   3    
     2   3     0.5   integration   bmse000042   3    
     3   6     0.5   integration   bmse000042   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   3.719   m   bmse000042   3    
     2   1   1.701   m   bmse000042   3    
     3   1   0.949   t   bmse000042   3    

   stop_

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

     1   1   3.719   1   1   1   1   H19   bmse000042   3    
     2   1   1.701   1   1   1   1   H16   bmse000042   3    
     2   1   1.701   1   1   1   1   H17   bmse000042   3    
     2   1   1.701   1   1   1   1   H18   bmse000042   3    
     3   1   0.949   1   1   1   1   H12   bmse000042   3    
     3   1   0.949   1   1   1   1   H10   bmse000042   3    
     3   1   0.949   1   1   1   1   H11   bmse000042   3    
     3   1   0.949   1   1   1   1   H13   bmse000042   3    
     3   1   0.949   1   1   1   1   H14   bmse000042   3    
     3   1   0.949   1   1   1   1   H15   bmse000042   3    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000042   3    
     2    bmse000042   3    
     3    bmse000042   3    
     4    bmse000042   3    
     5    bmse000042   3    
     6    bmse000042   3    
     7    bmse000042   3    
     8    bmse000042   3    
     9    bmse000042   3    
     10   bmse000042   3    
     11   bmse000042   3    
     12   bmse000042   3    
     13   bmse000042   3    
     14   bmse000042   3    

   stop_

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

     1    25248458    Height   bmse000042   3    
     2    36591124    Height   bmse000042   3    
     3    20272478    Height   bmse000042   3    
     4    17449222    Height   bmse000042   3    
     5    27746942    Height   bmse000042   3    
     6    23755340    Height   bmse000042   3    
     7    63398476    Height   bmse000042   3    
     8    56490576    Height   bmse000042   3    
     9    49488660    Height   bmse000042   3    
     10   38369264    Height   bmse000042   3    
     11   17709614    Height   bmse000042   3    
     12   192287344   Height   bmse000042   3    
     13   369135584   Height   bmse000042   3    
     14   188549104   Height   bmse000042   3    

   stop_

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

     1    1   3.734   bmse000042   3    
     2    1   3.717   bmse000042   3    
     3    1   3.708   bmse000042   3    
     4    1   1.745   bmse000042   3    
     5    1   1.734   bmse000042   3    
     6    1   1.726   bmse000042   3    
     7    1   1.713   bmse000042   3    
     8    1   1.699   bmse000042   3    
     9    1   1.688   bmse000042   3    
     10   1   1.672   bmse000042   3    
     11   1   1.653   bmse000042   3    
     12   1   0.959   bmse000042   3    
     13   1   0.947   bmse000042   3    
     14   1   0.937   bmse000042   3    

   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                       bmse000042
   _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 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'   29761.9047619048   bmse000042   4    

   stop_

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

     1   $software_1   bmse000042   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000042   4    
     2   bmse000042   4    
     3   bmse000042   4    
     4   bmse000042   4    
     5   bmse000042   4    
     6   bmse000042   4    

   stop_

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

     1   1   178.382   bmse000042   4    
     2   1   56.112    bmse000042   4    
     3   1   42.526    bmse000042   4    
     4   1   26.871    bmse000042   4    
     5   1   24.751    bmse000042   4    
     6   1   23.589    bmse000042   4    

   stop_

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

     1   1   178.382   1   1   1   1   C6   bmse000042   4    
     2   1   56.112    1   1   1   1   C5   bmse000042   4    
     3   1   42.526    1   1   1   1   C3   bmse000042   4    
     4   1   26.871    1   1   1   1   C4   bmse000042   4    
     5   1   24.751    1   1   1   1   C1   bmse000042   4    
     5   1   24.751    1   1   1   1   C2   bmse000042   4    
     6   1   23.589    1   1   1   1   C1   bmse000042   4    
     6   1   23.589    1   1   1   1   C2   bmse000042   4    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse000042   4    
     2   bmse000042   4    
     3   bmse000042   4    
     4   bmse000042   4    
     5   bmse000042   4    
     6   bmse000042   4    

   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   93722344    Height   bmse000042   4    
     2   233784464   Height   bmse000042   4    
     3   265361536   Height   bmse000042   4    
     4   228835824   Height   bmse000042   4    
     5   265020128   Height   bmse000042   4    
     6   239255296   Height   bmse000042   4    

   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   178.403   bmse000042   4    
     2   1   56.133    bmse000042   4    
     3   1   42.547    bmse000042   4    
     4   1   26.887    bmse000042   4    
     5   1   24.764    bmse000042   4    
     6   1   23.599    bmse000042   4    

   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                       bmse000042
   _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                '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'   29761.9047619048   bmse000042   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   bmse000042   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000042   5    
     2   bmse000042   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   56.111   bmse000042   5    
     2   1   26.868   bmse000042   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_assembly_ID
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   56.111   1   1   1   1   C5   bmse000042   5    
     2   1   26.868   1   1   1   1   C4   bmse000042   5    

   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                       bmse000042
   _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                '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'   29761.9047619048   bmse000042   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   bmse000042   6    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000042   6    
     2   bmse000042   6    
     3   bmse000042   6    
     4   bmse000042   6    
     5   bmse000042   6    

   stop_

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

     1   1   56.112   positive   bmse000042   6    
     2   1   42.526   negative   bmse000042   6    
     3   1   26.868   positive   bmse000042   6    
     4   1   24.750   positive   bmse000042   6    
     5   1   23.586   positive   bmse000042   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_assembly_ID
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   56.112   1   1   1   1   C5   bmse000042   6    
     2   1   42.526   1   1   1   1   C3   bmse000042   6    
     3   1   26.868   1   1   1   1   C4   bmse000042   6    
     4   1   24.750   1   1   1   1   C1   bmse000042   6    
     4   1   24.750   1   1   1   1   C2   bmse000042   6    
     5   1   23.586   1   1   1   1   C1   bmse000042   6    
     5   1   23.586   1   1   1   1   C2   bmse000042   6    

   stop_

save_

save_spectral_peak_HSQC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_HSQC
   _Spectral_peak_list.Entry_ID                       bmse000042
   _Spectral_peak_list.ID                             7
   _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                  8
   _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'   6493.50649350649   bmse000042   7    
     2   C   13   'Full C'   18854.049891114    bmse000042   7    

   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   bmse000042   7    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000042   7    
     2   bmse000042   7    
     3   bmse000042   7    
     4   bmse000042   7    
     5   bmse000042   7    

   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   3.722    1JCH   bmse000042   7    
     1   2   56.119   1JCH   bmse000042   7    
     2   1   1.702    1JCH   bmse000042   7    
     2   2   42.560   1JCH   bmse000042   7    
     3   1   1.701    1JCH   bmse000042   7    
     3   2   26.913   1JCH   bmse000042   7    
     4   1   0.953    1JCH   bmse000042   7    
     4   2   24.791   1JCH   bmse000042   7    
     5   1   0.947    1JCH   bmse000042   7    
     5   2   23.630   1JCH   bmse000042   7    

   stop_

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

     1   1   3.722    1   1   1   1   H19   bmse000042   7    
     1   2   56.119   1   1   1   1   C5    bmse000042   7    
     2   1   1.702    1   1   1   1   H16   bmse000042   7    
     2   1   1.702    1   1   1   1   H17   bmse000042   7    
     2   2   42.560   1   1   1   1   C3    bmse000042   7    
     3   1   1.701    1   1   1   1   H18   bmse000042   7    
     3   2   26.913   1   1   1   1   C4    bmse000042   7    
     4   1   0.953    1   1   1   1   H12   bmse000042   7    
     4   1   0.953    1   1   1   1   H10   bmse000042   7    
     4   1   0.953    1   1   1   1   H11   bmse000042   7    
     4   1   0.953    1   1   1   1   H13   bmse000042   7    
     4   1   0.953    1   1   1   1   H14   bmse000042   7    
     4   1   0.953    1   1   1   1   H15   bmse000042   7    
     4   2   24.791   1   1   1   1   C1    bmse000042   7    
     4   2   24.791   1   1   1   1   C2    bmse000042   7    
     5   1   0.947    1   1   1   1   H12   bmse000042   7    
     5   1   0.947    1   1   1   1   H10   bmse000042   7    
     5   1   0.947    1   1   1   1   H11   bmse000042   7    
     5   1   0.947    1   1   1   1   H13   bmse000042   7    
     5   1   0.947    1   1   1   1   H14   bmse000042   7    
     5   1   0.947    1   1   1   1   H15   bmse000042   7    
     5   2   23.630   1   1   1   1   C1    bmse000042   7    
     5   2   23.630   1   1   1   1   C2    bmse000042   7    

   stop_

save_