data_bmse000964

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000964
   _Entry.Title                         ocimene
   _Entry.Version_type                  update
   _Entry.Submission_date               2012-05-17
   _Entry.Accession_date                2012-05-17
   _Entry.Last_release_date             2012-11-30
   _Entry.Original_release_date         2012-05-17
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.21
   _Entry.Original_NMR_STAR_version     3.1.1.21
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000964
   _Entry.BMRB_internal_directory_name  ocimene

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

     1   Francisca   Jofre      ?    bmse000964    
     2   Mark        Anderson   E.   bmse000964    
     3   John        Markley    L.   bmse000964    

   stop_

   loop_
      _Entry_src.ID
      _Entry_src.Project_name
      _Entry_src.Organization_full_name
      _Entry_src.Organization_initials
      _Entry_src.Entry_ID

     1   metabolomics   'National Magnetic Facility at Madison'   NMRFAM   bmse000964    
     2   metabolomics   'Biological Magnetic Resonance Bank'      BMRB     bmse000964    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000964    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   42   bmse000964    
     '1H chemical shifts'    57   bmse000964    

   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   .   .   2012-05-17   2012-05-17   original   BMRB   'Original spectra from MMC'                                                            bmse000964    
     2   .   .   2012-09-13   2012-05-17   update     BMRB   'Added PubChem SID 144080965 to database loop'                                         bmse000964    
     3   .   .   2012-10-17   2012-05-17   update     BMRB   'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000964    
     4   .   .   2012-11-30   2012-05-17   update     BMRB   'removed existing spectral peaks'                                                      bmse000964    
     5   .   .   2012-11-30   2012-05-17   update     BMRB   'Updating assignments with fixed assignment file'                                      bmse000964    
     6   .   .   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000964    
     7   .   .   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse000964    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000964
   _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.   bmse000964   1    
     2    T.   Barrett      T.   ?    bmse000964   1    
     3    D.   Benson       D.   A.   bmse000964   1    
     4    S.   Bryant       S.   H.   bmse000964   1    
     5    K.   Canese       K.   ?    bmse000964   1    
     6    V.   Chetvenin    V.   ?    bmse000964   1    
     7    D.   Church       D.   M.   bmse000964   1    
     8    M.   DiCuccio     M.   ?    bmse000964   1    
     9    R.   Edgar        R.   ?    bmse000964   1    
     10   S.   Federhen     S.   ?    bmse000964   1    
     11   L.   Geer         L.   Y.   bmse000964   1    
     12   W.   Helmberg     W.   ?    bmse000964   1    
     13   Y.   Kapustin     Y.   ?    bmse000964   1    
     14   D.   Kenton       D.   L.   bmse000964   1    
     15   O.   Khovayko     O.   ?    bmse000964   1    
     16   D.   Lipman       D.   J.   bmse000964   1    
     17   T.   Madden       T.   L.   bmse000964   1    
     18   D.   Maglott      D.   R.   bmse000964   1    
     19   J.   Ostell       J.   ?    bmse000964   1    
     20   K.   Pruitt       K.   D.   bmse000964   1    
     21   G.   Schuler      G.   D.   bmse000964   1    
     22   L.   Schriml      L.   M.   bmse000964   1    
     23   E.   Sequeira     E.   ?    bmse000964   1    
     24   S.   Sherry       S.   T.   bmse000964   1    
     25   K.   Sirotkin     K.   ?    bmse000964   1    
     26   A.   Souvorov     A.   ?    bmse000964   1    
     27   G.   Starchenko   G.   ?    bmse000964   1    
     28   T.   Suzek        T.   O.   bmse000964   1    
     29   R.   Tatusov      R.   ?    bmse000964   1    
     30   T.   Tatusova     T.   A.   bmse000964   1    
     31   L.   Bagner       L.   ?    bmse000964   1    
     32   E.   Yaschenko    E.   ?    bmse000964   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000964
   _Assembly.ID                    1
   _Assembly.Name                  Ocimene
   _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   Ocimene   1   $Ocimene   yes   native   no   no   bmse000964   1    

   stop_

save_

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

save_Ocimene
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     Ocimene
   _Entity.Entry_ID                         bmse000964
   _Entity.ID                               1
   _Entity.Name                             Ocimene
   _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   bmse000964   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      bmse000964
   _Entity_natural_src_list.ID            1

   loop_
      _Entity_natural_src.ID
      _Entity_natural_src.Entity_ID
      _Entity_natural_src.Entity_label
      _Entity_natural_src.Organism_name_scientific
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

     1   1   $Ocimene   'not applicable'   bmse000964   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      bmse000964
   _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   $Ocimene   'chemical synthesis'   bmse000964   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                     bmse000964
   _Chem_comp.ID                           1
   _Chem_comp.Name                         Ocimene
   _Chem_comp.Type                         non-polymer
   _Chem_comp.BMRB_code                    bmse000964
   _Chem_comp.InChI_code                   InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     no
   _Chem_comp.Formula                      'C10 H16'
   _Chem_comp.Formula_weight               136.23404
   _Chem_comp.Formula_mono_iso_wt_nat      136.1252005136
   _Chem_comp.Formula_mono_iso_wt_13C      146.1587488916
   _Chem_comp.Formula_mono_iso_wt_15N      136.1252005136
   _Chem_comp.Formula_mono_iso_wt_13C_15N  146.1587488916
   _Chem_comp.Image_file_name              bmse000964.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000964.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

     Ocimene                                     synonym   bmse000964   1    
     '1,3,6-Octatriene, 3,7-dimethyl-'           synonym   bmse000964   1    
     beta-Ocimene                                synonym   bmse000964   1    
     (E)-beta-ocimene                            synonym   bmse000964   1    
     3,7-Dimethyl-1,3,6-octatriene               synonym   bmse000964   1    
     'Ocimene, beta-'                            synonym   bmse000964   1    
     (E)-3,7-dimethylocta-1,3,6-triene           synonym   bmse000964   1    
     trans-3,7-dimethylocta-1,3,6-triene         synonym   bmse000964   1    
     (3E)-3,7-dimethylocta-1,3,6-triene          synonym   bmse000964   1    
     trans-beta-ocimene                          synonym   bmse000964   1    
     3,7-Dimethylocta-1,3,6-triene               synonym   bmse000964   1    
     3,7-dimethyl-1,3E,6-octatriene              synonym   bmse000964   1    
     '3,7-Dimethyl-1,3,6-octatriene (natural)'   synonym   bmse000964   1    
     '1,3,6-Octatriene, 3,7-dimethyl-, (E)-'     synonym   bmse000964   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/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+   INCHI   na       na      bmse000964   1    
     InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+   INCHI   ALATIS   3.003   bmse000964   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

     (3E)-3,7-dimethylocta-1,3,6-triene   PUBCHEM_IUPAC_NAME               bmse000964   1    
     (3E)-3,7-dimethylocta-1,3,6-triene   PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000964   1    
     (3E)-3,7-dimethylocta-1,3,6-triene   PUBCHEM_IUPAC_OPENEYE_NAME       bmse000964   1    
     (3E)-3,7-dimethylocta-1,3,6-triene   PUBCHEM_IUPAC_CAS_NAME           bmse000964   1    
     (3E)-3,7-dimethylocta-1,3,6-triene   PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000964   1    

   stop_

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

     canonical   CC(=CCC=C(C)C=C)C      bmse000964   1    
     isomeric    CC(=CC/C=C(\C)/C=C)C   bmse000964   1    

   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.PDBX_ordinal
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

     C6    C   4.5981   0.0600    1    bmse000964   1    
     C9    C   2.8660   0.0600    2    bmse000964   1    
     C7    C   3.7320   -0.4400   3    bmse000964   1    
     C8    C   5.4641   -0.4400   4    bmse000964   1    
     C10   C   6.3301   0.0600    5    bmse000964   1    
     C2    C   2.0000   -0.4400   6    bmse000964   1    
     C3    C   2.8660   1.0600    7    bmse000964   1    
     C4    C   6.3301   1.0600    8    bmse000964   1    
     C5    C   7.1962   -0.4400   9    bmse000964   1    
     C1    C   8.0622   0.0600    10   bmse000964   1    
     H23   H   4.9966   0.5349    11   bmse000964   1    
     H24   H   4.1996   0.5349    12   bmse000964   1    
     H25   H   3.7320   -1.0600   13   bmse000964   1    
     H26   H   5.4641   -1.0600   14   bmse000964   1    
     H13   H   1.6900   0.0969    15   bmse000964   1    
     H14   H   1.4631   -0.7500   16   bmse000964   1    
     H15   H   2.3100   -0.9769   17   bmse000964   1    
     H16   H   3.4860   1.0600    18   bmse000964   1    
     H18   H   2.8660   1.6800    19   bmse000964   1    
     H17   H   2.2460   1.0600    20   bmse000964   1    
     H19   H   6.9501   1.0600    21   bmse000964   1    
     H20   H   6.3301   1.6800    22   bmse000964   1    
     H21   H   5.7101   1.0600    23   bmse000964   1    
     H22   H   7.1962   -1.0600   24   bmse000964   1    
     H11   H   8.5991   -0.2500   25   bmse000964   1    
     H12   H   8.0622   0.6800    26   bmse000964   1    

   stop_

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

     C6    C1    BMRB     bmse000964   1    
     C9    C2    BMRB     bmse000964   1    
     C7    C3    BMRB     bmse000964   1    
     C8    C4    BMRB     bmse000964   1    
     C10   C5    BMRB     bmse000964   1    
     C2    C6    BMRB     bmse000964   1    
     C3    C7    BMRB     bmse000964   1    
     C4    C8    BMRB     bmse000964   1    
     C5    C9    BMRB     bmse000964   1    
     C1    C10   BMRB     bmse000964   1    
     H23   H11   BMRB     bmse000964   1    
     H24   H12   BMRB     bmse000964   1    
     H25   H13   BMRB     bmse000964   1    
     H26   H14   BMRB     bmse000964   1    
     H13   H15   BMRB     bmse000964   1    
     H14   H16   BMRB     bmse000964   1    
     H15   H17   BMRB     bmse000964   1    
     H16   H18   BMRB     bmse000964   1    
     H18   H19   BMRB     bmse000964   1    
     H17   H20   BMRB     bmse000964   1    
     H19   H21   BMRB     bmse000964   1    
     H20   H22   BMRB     bmse000964   1    
     H21   H23   BMRB     bmse000964   1    
     H22   H24   BMRB     bmse000964   1    
     H11   H25   BMRB     bmse000964   1    
     H12   H26   BMRB     bmse000964   1    
     C6    C6    ALATIS   bmse000964   1    
     C9    C9    ALATIS   bmse000964   1    
     C7    C7    ALATIS   bmse000964   1    
     C8    C8    ALATIS   bmse000964   1    
     C10   C10   ALATIS   bmse000964   1    
     C2    C2    ALATIS   bmse000964   1    
     C3    C3    ALATIS   bmse000964   1    
     C4    C4    ALATIS   bmse000964   1    
     C5    C5    ALATIS   bmse000964   1    
     C1    C1    ALATIS   bmse000964   1    
     H23   H23   ALATIS   bmse000964   1    
     H24   H24   ALATIS   bmse000964   1    
     H25   H25   ALATIS   bmse000964   1    
     H26   H26   ALATIS   bmse000964   1    
     H13   H13   ALATIS   bmse000964   1    
     H14   H14   ALATIS   bmse000964   1    
     H15   H15   ALATIS   bmse000964   1    
     H16   H16   ALATIS   bmse000964   1    
     H18   H18   ALATIS   bmse000964   1    
     H17   H17   ALATIS   bmse000964   1    
     H19   H19   ALATIS   bmse000964   1    
     H20   H20   ALATIS   bmse000964   1    
     H21   H21   ALATIS   bmse000964   1    
     H22   H22   ALATIS   bmse000964   1    
     H11   H11   ALATIS   bmse000964   1    
     H12   H12   ALATIS   bmse000964   1    

   stop_

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

     1    covalent   SING   C6    C7    bmse000964   1    
     2    covalent   SING   C6    C8    bmse000964   1    
     3    covalent   SING   C6    H23   bmse000964   1    
     4    covalent   SING   C6    H24   bmse000964   1    
     5    covalent   DOUB   C9    C7    bmse000964   1    
     6    covalent   SING   C9    C2    bmse000964   1    
     7    covalent   SING   C9    C3    bmse000964   1    
     8    covalent   SING   C7    H25   bmse000964   1    
     9    covalent   DOUB   C8    C10   bmse000964   1    
     10   covalent   SING   C8    H26   bmse000964   1    
     11   covalent   SING   C10   C4    bmse000964   1    
     12   covalent   SING   C10   C5    bmse000964   1    
     13   covalent   SING   C2    H13   bmse000964   1    
     14   covalent   SING   C2    H14   bmse000964   1    
     15   covalent   SING   C2    H15   bmse000964   1    
     16   covalent   SING   C3    H16   bmse000964   1    
     17   covalent   SING   C3    H18   bmse000964   1    
     18   covalent   SING   C3    H17   bmse000964   1    
     19   covalent   SING   C4    H19   bmse000964   1    
     20   covalent   SING   C4    H20   bmse000964   1    
     21   covalent   SING   C4    H21   bmse000964   1    
     22   covalent   DOUB   C5    C1    bmse000964   1    
     23   covalent   SING   C5    H22   bmse000964   1    
     24   covalent   SING   C1    H11   bmse000964   1    
     25   covalent   SING   C1    H12   bmse000964   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                    144080965        sid                 Ocimene   'matching entry'   bmse000964   1    
     yes   PubChem                    5281553          cid                 Ocimene   'matching entry'   bmse000964   1    
     yes   CAS                        13877-91-3       ?                   Ocimene   'matching entry'   bmse000964   1    
     yes   MMCD                       cq_06542         ?                   Ocimene   'matching entry'   bmse000964   1    
     no    PubChem                    56311434         sid                 Ocimene   'matching entry'   bmse000964   1    
     no    PubChem                    135610944        sid                 Ocimene   'matching entry'   bmse000964   1    
     no    PubChem                    56311429         sid                 Ocimene   'matching entry'   bmse000964   1    
     no    PubChem                    10520902         sid                 Ocimene   'matching entry'   bmse000964   1    
     no    PubChem                    39290344         sid                 Ocimene   'matching entry'   bmse000964   1    
     no    PubChem                    134990091        sid                 Ocimene   'matching entry'   bmse000964   1    
     no    PubChem                    123067390        sid                 Ocimene   'matching entry'   bmse000964   1    
     no    PubChem                    12059            sid                 Ocimene   'matching entry'   bmse000964   1    
     no    PubChem                    57389436         sid                 Ocimene   'matching entry'   bmse000964   1    
     no    'CAS Registry'             11022-64-3       'registry number'   Ocimene   'matching entry'   bmse000964   1    
     no    'CAS Registry'             1856-63-9        'registry number'   Ocimene   'matching entry'   bmse000964   1    
     no    'CAS Registry'             3779-61-1        'registry number'   Ocimene   'matching entry'   bmse000964   1    
     no    'CAS Registry'             11009-78-2       'registry number'   Ocimene   'matching entry'   bmse000964   1    
     no    'CAS Registry'             13877-91-3       'registry number'   Ocimene   'matching entry'   bmse000964   1    
     no    'EPA DSSTox'               44137            ?                   Ocimene   'matching entry'   bmse000964   1    
     no    ChEBI                      CHEBI:64280      ?                   Ocimene   'matching entry'   bmse000964   1    
     no    LipidMAPS                  LMPR0102010021   ?                   Ocimene   'matching entry'   bmse000964   1    
     no    BioCyc                     CPD-4889         ?                   Ocimene   'matching entry'   bmse000964   1    
     no    ChemIDplus                 0013877913       ?                   Ocimene   'matching entry'   bmse000964   1    
     no    ChemSpider                 4444881          ?                   Ocimene   'matching entry'   bmse000964   1    
     no    EINECS                     237-641-2        ?                   Ocimene   'matching entry'   bmse000964   1    
     no    KEGG                       C09873           'compound ID'       Ocimene   'matching entry'   bmse000964   1    
     no    'NIST Chemistry WebBook'   60136743         ?                   Ocimene   'matching entry'   bmse000964   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   bmse000964   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000964
   _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.Entry_ID
      _Sample_component.Sample_ID

     1   Ocimene   'natural abundance'   1   $Ocimene   Solute      100    mM   aldrich   bmse000964   1    
     2   CDCl3     ?                     ?   ?          Solvent     100    %    ?         bmse000964   1    
     3   TMS       ?                     ?   ?          Reference   0.05   mM   ?         bmse000964   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      bmse000964
   _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            n/a   pH   bmse000964   1    
     temperature   298   K    bmse000964   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000964
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       3.0

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000964   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000964   1    
     Processing        bmse000964   1    
     'Data analysis'   bmse000964   1    
     'Peak picking'    bmse000964   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        bmse000964
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  500

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse000964
   _Experiment_list.ID            1

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

     1    '1D 1H'                       yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000964   1    
     2    '2D [1H,1H]-TOCSY'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000964   1    
     3    '1D 13C'                      yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000964   1    
     4    '1D DEPT90'                   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000964   1    
     5    '1D DEPT135'                  yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000964   1    
     6    '2D [1H,13C]-HSQC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000964   1    
     7    '2D [1H,13C]-HMBC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000964   1    
     8    '2D [1H,1H]-COSY'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000964   1    
     9    '2D [1H,13C]-HMQC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000964   1    
     10   '2D [1H,13C]-HSQC SW small'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000964   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'   bmse000964   1    
     1    00.png                 image/png        nmr/set01/spectra/1H                     'Spectral image'             bmse000964   1    
     1    01.png                 image/png        nmr/set01/spectra/1H                     'Spectral image'             bmse000964   1    
     1    02.png                 image/png        nmr/set01/spectra/1H                     'Spectral image'             bmse000964   1    
     2    HH_TOCSY               text/directory   nmr/set01/                               'NMR experiment directory'   bmse000964   1    
     2    00.png                 image/png        nmr/set01/spectra/HH_TOCSY               'Spectral image'             bmse000964   1    
     2    01.png                 image/png        nmr/set01/spectra/HH_TOCSY               'Spectral image'             bmse000964   1    
     3    13C                    text/directory   nmr/set01/                               'NMR experiment directory'   bmse000964   1    
     3    00.png                 image/png        nmr/set01/spectra/13C                    'Spectral image'             bmse000964   1    
     3    01.png                 image/png        nmr/set01/spectra/13C                    'Spectral image'             bmse000964   1    
     3    02.png                 image/png        nmr/set01/spectra/13C                    'Spectral image'             bmse000964   1    
     4    DEPT_90                text/directory   nmr/set01/                               'NMR experiment directory'   bmse000964   1    
     4    00.png                 image/png        nmr/set01/spectra/DEPT_90                'Spectral image'             bmse000964   1    
     4    01.png                 image/png        nmr/set01/spectra/DEPT_90                'Spectral image'             bmse000964   1    
     5    DEPT_135               text/directory   nmr/set01/                               'NMR experiment directory'   bmse000964   1    
     5    00.png                 image/png        nmr/set01/spectra/DEPT_135               'Spectral image'             bmse000964   1    
     5    01.png                 image/png        nmr/set01/spectra/DEPT_135               'Spectral image'             bmse000964   1    
     6    1H_13C_HSQC            text/directory   nmr/set01/                               'NMR experiment directory'   bmse000964   1    
     6    00.png                 image/png        nmr/set01/spectra/1H_13C_HSQC            'Spectral image'             bmse000964   1    
     6    01.png                 image/png        nmr/set01/spectra/1H_13C_HSQC            'Spectral image'             bmse000964   1    
     7    1H_13C_HMBC            text/directory   nmr/set01/                               'NMR experiment directory'   bmse000964   1    
     7    00.png                 image/png        nmr/set01/spectra/1H_13C_HMBC            'Spectral image'             bmse000964   1    
     7    01.png                 image/png        nmr/set01/spectra/1H_13C_HMBC            'Spectral image'             bmse000964   1    
     8    HH_COSY                text/directory   nmr/set01/                               'NMR experiment directory'   bmse000964   1    
     8    00.png                 image/png        nmr/set01/spectra/HH_COSY                'Spectral image'             bmse000964   1    
     9    1H_13C_HMQC            text/directory   nmr/set01/                               'NMR experiment directory'   bmse000964   1    
     9    00.png                 image/png        nmr/set01/spectra/1H_13C_HMQC            'Spectral image'             bmse000964   1    
     9    01.png                 image/png        nmr/set01/spectra/1H_13C_HMQC            'Spectral image'             bmse000964   1    
     10   1H_13C_HSQC_SW_small   text/directory   nmr/set01/                               'NMR experiment directory'   bmse000964   1    
     10   00.png                 image/png        nmr/set01/spectra/1H_13C_HSQC_SW_small   'Spectral image'             bmse000964   1    
     10   01.png                 image/png        nmr/set01/spectra/1H_13C_HSQC_SW_small   'Spectral image'             bmse000964   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      bmse000964
   _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    TMS   'methyl protons'   ppm   0.00   internal   direct   1.000000000   bmse000964   1    
     C   13   TMS   'methyl carbons'   ppm   0.00   internal   direct   1.000000000   bmse000964   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                     bmse000964
   _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   bmse000964   1    
     2    '2D [1H,1H]-TOCSY'            1   $sample_1   bmse000964   1    
     3    '1D 13C'                      1   $sample_1   bmse000964   1    
     4    '1D DEPT90'                   1   $sample_1   bmse000964   1    
     5    '1D DEPT135'                  1   $sample_1   bmse000964   1    
     6    '2D [1H,13C]-HSQC'            1   $sample_1   bmse000964   1    
     7    '2D [1H,13C]-HMBC'            1   $sample_1   bmse000964   1    
     8    '2D [1H,1H]-COSY'             1   $sample_1   bmse000964   1    
     9    '2D [1H,13C]-HMQC'            1   $sample_1   bmse000964   1    
     10   '2D [1H,13C]-HSQC SW small'   1   $sample_1   bmse000964   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   bmse000964   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   C6    C   13   27.335    1   C1    bmse000964   1    
     2    1   1   1   C6    C   13   26.465    1   C1    bmse000964   1    
     3    1   1   1   C9    C   13   133.710   4   C2    bmse000964   1    
     4    1   1   1   C9    C   13   132.210   4   C2    bmse000964   1    
     5    1   1   1   C9    C   13   132.099   4   C2    bmse000964   1    
     6    1   1   1   C9    C   13   131.953   4   C2    bmse000964   1    
     7    1   1   1   C7    C   13   141.529   4   C3    bmse000964   1    
     8    1   1   1   C7    C   13   133.611   4   C3    bmse000964   1    
     9    1   1   1   C7    C   13   131.803   4   C3    bmse000964   1    
     10   1   1   1   C7    C   13   129.674   4   C3    bmse000964   1    
     11   1   1   1   C7    C   13   122.496   4   C3    bmse000964   1    
     12   1   1   1   C7    C   13   122.169   4   C3    bmse000964   1    
     13   1   1   1   C8    C   13   141.529   4   C4    bmse000964   1    
     14   1   1   1   C8    C   13   133.611   4   C4    bmse000964   1    
     15   1   1   1   C8    C   13   131.803   4   C4    bmse000964   1    
     16   1   1   1   C8    C   13   129.674   4   C4    bmse000964   1    
     17   1   1   1   C8    C   13   122.496   4   C4    bmse000964   1    
     18   1   1   1   C8    C   13   122.169   4   C4    bmse000964   1    
     19   1   1   1   C10   C   13   133.710   4   C5    bmse000964   1    
     20   1   1   1   C10   C   13   132.210   4   C5    bmse000964   1    
     21   1   1   1   C10   C   13   132.099   4   C5    bmse000964   1    
     22   1   1   1   C10   C   13   131.953   4   C5    bmse000964   1    
     23   1   1   1   C2    C   13   25.719    4   C6    bmse000964   1    
     24   1   1   1   C2    C   13   19.784    4   C6    bmse000964   1    
     25   1   1   1   C2    C   13   17.772    4   C6    bmse000964   1    
     26   1   1   1   C2    C   13   11.671    4   C6    bmse000964   1    
     27   1   1   1   C3    C   13   25.719    4   C7    bmse000964   1    
     28   1   1   1   C3    C   13   19.784    4   C7    bmse000964   1    
     29   1   1   1   C3    C   13   17.772    4   C7    bmse000964   1    
     30   1   1   1   C3    C   13   11.671    4   C7    bmse000964   1    
     31   1   1   1   C4    C   13   25.719    4   C8    bmse000964   1    
     32   1   1   1   C4    C   13   19.784    4   C8    bmse000964   1    
     33   1   1   1   C4    C   13   17.772    4   C8    bmse000964   1    
     34   1   1   1   C4    C   13   11.671    4   C8    bmse000964   1    
     35   1   1   1   C5    C   13   141.529   4   C9    bmse000964   1    
     36   1   1   1   C5    C   13   133.611   4   C9    bmse000964   1    
     37   1   1   1   C5    C   13   131.803   4   C9    bmse000964   1    
     38   1   1   1   C5    C   13   129.674   4   C9    bmse000964   1    
     39   1   1   1   C5    C   13   122.496   4   C9    bmse000964   1    
     40   1   1   1   C5    C   13   122.169   4   C9    bmse000964   1    
     41   1   1   1   C1    C   13   113.555   1   C10   bmse000964   1    
     42   1   1   1   C1    C   13   110.615   1   C10   bmse000964   1    
     43   1   1   1   H23   H   1    2.843     1   H11   bmse000964   1    
     44   1   1   1   H24   H   1    2.843     1   H12   bmse000964   1    
     45   1   1   1   H25   H   1    6.809     4   H13   bmse000964   1    
     46   1   1   1   H25   H   1    6.364     4   H13   bmse000964   1    
     47   1   1   1   H25   H   1    5.455     4   H13   bmse000964   1    
     48   1   1   1   H25   H   1    5.353     4   H13   bmse000964   1    
     49   1   1   1   H25   H   1    5.112     4   H13   bmse000964   1    
     50   1   1   1   H26   H   1    6.809     4   H14   bmse000964   1    
     51   1   1   1   H26   H   1    6.364     4   H14   bmse000964   1    
     52   1   1   1   H26   H   1    5.455     4   H14   bmse000964   1    
     53   1   1   1   H26   H   1    5.353     4   H14   bmse000964   1    
     54   1   1   1   H26   H   1    5.112     4   H14   bmse000964   1    
     55   1   1   1   H13   H   1    1.815     4   H15   bmse000964   1    
     56   1   1   1   H13   H   1    1.762     4   H15   bmse000964   1    
     57   1   1   1   H13   H   1    1.699     4   H15   bmse000964   1    
     58   1   1   1   H13   H   1    1.643     4   H15   bmse000964   1    
     59   1   1   1   H14   H   1    1.815     4   H16   bmse000964   1    
     60   1   1   1   H14   H   1    1.762     4   H16   bmse000964   1    
     61   1   1   1   H14   H   1    1.699     4   H16   bmse000964   1    
     62   1   1   1   H14   H   1    1.643     4   H16   bmse000964   1    
     63   1   1   1   H15   H   1    1.815     4   H17   bmse000964   1    
     64   1   1   1   H15   H   1    1.762     4   H17   bmse000964   1    
     65   1   1   1   H15   H   1    1.699     4   H17   bmse000964   1    
     66   1   1   1   H15   H   1    1.643     4   H17   bmse000964   1    
     67   1   1   1   H16   H   1    1.815     4   H18   bmse000964   1    
     68   1   1   1   H16   H   1    1.762     4   H18   bmse000964   1    
     69   1   1   1   H16   H   1    1.699     4   H18   bmse000964   1    
     70   1   1   1   H16   H   1    1.643     4   H18   bmse000964   1    
     71   1   1   1   H18   H   1    1.815     4   H19   bmse000964   1    
     72   1   1   1   H18   H   1    1.762     4   H19   bmse000964   1    
     73   1   1   1   H18   H   1    1.699     4   H19   bmse000964   1    
     74   1   1   1   H18   H   1    1.643     4   H19   bmse000964   1    
     75   1   1   1   H17   H   1    1.815     4   H20   bmse000964   1    
     76   1   1   1   H17   H   1    1.762     4   H20   bmse000964   1    
     77   1   1   1   H17   H   1    1.699     4   H20   bmse000964   1    
     78   1   1   1   H17   H   1    1.643     4   H20   bmse000964   1    
     79   1   1   1   H19   H   1    1.815     4   H21   bmse000964   1    
     80   1   1   1   H19   H   1    1.762     4   H21   bmse000964   1    
     81   1   1   1   H19   H   1    1.699     4   H21   bmse000964   1    
     82   1   1   1   H19   H   1    1.643     4   H21   bmse000964   1    
     83   1   1   1   H20   H   1    1.815     4   H22   bmse000964   1    
     84   1   1   1   H20   H   1    1.762     4   H22   bmse000964   1    
     85   1   1   1   H20   H   1    1.699     4   H22   bmse000964   1    
     86   1   1   1   H20   H   1    1.643     4   H22   bmse000964   1    
     87   1   1   1   H21   H   1    1.815     4   H23   bmse000964   1    
     88   1   1   1   H21   H   1    1.762     4   H23   bmse000964   1    
     89   1   1   1   H21   H   1    1.699     4   H23   bmse000964   1    
     90   1   1   1   H21   H   1    1.643     4   H23   bmse000964   1    
     91   1   1   1   H22   H   1    6.809     4   H24   bmse000964   1    
     92   1   1   1   H22   H   1    6.364     4   H24   bmse000964   1    
     93   1   1   1   H22   H   1    5.455     4   H24   bmse000964   1    
     94   1   1   1   H22   H   1    5.353     4   H24   bmse000964   1    
     95   1   1   1   H22   H   1    5.112     4   H24   bmse000964   1    
     96   1   1   1   H11   H   1    5.202     1   H25   bmse000964   1    
     97   1   1   1   H11   H   1    4.928     1   H25   bmse000964   1    
     98   1   1   1   H12   H   1    5.202     1   H26   bmse000964   1    
     99   1   1   1   H12   H   1    4.928     1   H26   bmse000964   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                       bmse000964
   _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'   8012.82051282051   bmse000964   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   bmse000964   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000964   1    
     2    bmse000964   1    
     3    bmse000964   1    
     4    bmse000964   1    
     5    bmse000964   1    
     6    bmse000964   1    
     7    bmse000964   1    
     8    bmse000964   1    
     9    bmse000964   1    
     10   bmse000964   1    
     11   bmse000964   1    
     12   bmse000964   1    

   stop_

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

     1    0.4   ?     integration   bmse000964   1    
     2    1     0.5   integration   bmse000964   1    
     3    1     0.5   integration   bmse000964   1    
     4    0.3   ?     integration   bmse000964   1    
     5    0.4   ?     integration   bmse000964   1    
     6    2.5   ?     integration   bmse000964   1    
     7    0.8   ?     integration   bmse000964   1    
     8    3     0.5   integration   bmse000964   1    
     9    1.5   ?     integration   bmse000964   1    
     10   3     0.5   integration   bmse000964   1    
     11   4.4   ?     integration   bmse000964   1    
     12   3.9   ?     integration   bmse000964   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   6.809   m   bmse000964   1    
     2    1   6.364   m   bmse000964   1    
     3    1   5.455   t   bmse000964   1    
     4    1   5.353   t   bmse000964   1    
     5    1   5.202   d   bmse000964   1    
     6    1   5.112   m   bmse000964   1    
     7    1   4.928   d   bmse000964   1    
     8    1   2.843   m   bmse000964   1    
     9    1   1.815   d   bmse000964   1    
     10   1   1.762   s   bmse000964   1    
     11   1   1.699   s   bmse000964   1    
     12   1   1.643   s   bmse000964   1    

   stop_

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

     1    1   6.809   1   1   1   1   H25   bmse000964   1    
     1    1   6.809   1   1   1   1   H26   bmse000964   1    
     1    1   6.809   1   1   1   1   H22   bmse000964   1    
     2    1   6.364   1   1   1   1   H25   bmse000964   1    
     2    1   6.364   1   1   1   1   H26   bmse000964   1    
     2    1   6.364   1   1   1   1   H22   bmse000964   1    
     3    1   5.455   1   1   1   1   H25   bmse000964   1    
     3    1   5.455   1   1   1   1   H26   bmse000964   1    
     3    1   5.455   1   1   1   1   H22   bmse000964   1    
     4    1   5.353   1   1   1   1   H25   bmse000964   1    
     4    1   5.353   1   1   1   1   H26   bmse000964   1    
     4    1   5.353   1   1   1   1   H22   bmse000964   1    
     5    1   5.202   1   1   1   1   H11   bmse000964   1    
     5    1   5.202   1   1   1   1   H12   bmse000964   1    
     6    1   5.112   1   1   1   1   H25   bmse000964   1    
     6    1   5.112   1   1   1   1   H26   bmse000964   1    
     6    1   5.112   1   1   1   1   H22   bmse000964   1    
     7    1   4.928   1   1   1   1   H11   bmse000964   1    
     7    1   4.928   1   1   1   1   H12   bmse000964   1    
     8    1   2.843   1   1   1   1   H23   bmse000964   1    
     8    1   2.843   1   1   1   1   H24   bmse000964   1    
     9    1   1.815   1   1   1   1   H13   bmse000964   1    
     9    1   1.815   1   1   1   1   H14   bmse000964   1    
     9    1   1.815   1   1   1   1   H15   bmse000964   1    
     9    1   1.815   1   1   1   1   H16   bmse000964   1    
     9    1   1.815   1   1   1   1   H18   bmse000964   1    
     9    1   1.815   1   1   1   1   H17   bmse000964   1    
     9    1   1.815   1   1   1   1   H19   bmse000964   1    
     9    1   1.815   1   1   1   1   H20   bmse000964   1    
     9    1   1.815   1   1   1   1   H21   bmse000964   1    
     10   1   1.762   1   1   1   1   H13   bmse000964   1    
     10   1   1.762   1   1   1   1   H14   bmse000964   1    
     10   1   1.762   1   1   1   1   H15   bmse000964   1    
     10   1   1.762   1   1   1   1   H16   bmse000964   1    
     10   1   1.762   1   1   1   1   H18   bmse000964   1    
     10   1   1.762   1   1   1   1   H17   bmse000964   1    
     10   1   1.762   1   1   1   1   H19   bmse000964   1    
     10   1   1.762   1   1   1   1   H20   bmse000964   1    
     10   1   1.762   1   1   1   1   H21   bmse000964   1    
     11   1   1.699   1   1   1   1   H13   bmse000964   1    
     11   1   1.699   1   1   1   1   H14   bmse000964   1    
     11   1   1.699   1   1   1   1   H15   bmse000964   1    
     11   1   1.699   1   1   1   1   H16   bmse000964   1    
     11   1   1.699   1   1   1   1   H18   bmse000964   1    
     11   1   1.699   1   1   1   1   H17   bmse000964   1    
     11   1   1.699   1   1   1   1   H19   bmse000964   1    
     11   1   1.699   1   1   1   1   H20   bmse000964   1    
     11   1   1.699   1   1   1   1   H21   bmse000964   1    
     12   1   1.643   1   1   1   1   H13   bmse000964   1    
     12   1   1.643   1   1   1   1   H14   bmse000964   1    
     12   1   1.643   1   1   1   1   H15   bmse000964   1    
     12   1   1.643   1   1   1   1   H16   bmse000964   1    
     12   1   1.643   1   1   1   1   H18   bmse000964   1    
     12   1   1.643   1   1   1   1   H17   bmse000964   1    
     12   1   1.643   1   1   1   1   H19   bmse000964   1    
     12   1   1.643   1   1   1   1   H20   bmse000964   1    
     12   1   1.643   1   1   1   1   H21   bmse000964   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000964   1    
     2    bmse000964   1    
     3    bmse000964   1    
     4    bmse000964   1    
     5    bmse000964   1    
     6    bmse000964   1    
     7    bmse000964   1    
     8    bmse000964   1    
     9    bmse000964   1    
     10   bmse000964   1    
     11   bmse000964   1    
     12   bmse000964   1    
     13   bmse000964   1    
     14   bmse000964   1    
     15   bmse000964   1    
     16   bmse000964   1    
     17   bmse000964   1    
     18   bmse000964   1    
     19   bmse000964   1    
     20   bmse000964   1    
     21   bmse000964   1    
     22   bmse000964   1    
     23   bmse000964   1    
     24   bmse000964   1    
     25   bmse000964   1    
     26   bmse000964   1    
     27   bmse000964   1    
     28   bmse000964   1    
     29   bmse000964   1    
     30   bmse000964   1    
     31   bmse000964   1    
     32   bmse000964   1    
     33   bmse000964   1    
     34   bmse000964   1    
     35   bmse000964   1    
     36   bmse000964   1    
     37   bmse000964   1    
     38   bmse000964   1    
     39   bmse000964   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    0.55    Height   bmse000964   1    
     2    0.58    Height   bmse000964   1    
     3    0.58    Height   bmse000964   1    
     4    0.58    Height   bmse000964   1    
     5    1.39    Height   bmse000964   1    
     6    1.45    Height   bmse000964   1    
     7    1.48    Height   bmse000964   1    
     8    1.50    Height   bmse000964   1    
     9    0.75    Height   bmse000964   1    
     10   1.45    Height   bmse000964   1    
     11   0.74    Height   bmse000964   1    
     12   0.28    Height   bmse000964   1    
     13   0.51    Height   bmse000964   1    
     14   0.80    Height   bmse000964   1    
     15   0.76    Height   bmse000964   1    
     16   0.49    Height   bmse000964   1    
     17   0.65    Height   bmse000964   1    
     18   0.57    Height   bmse000964   1    
     19   0.46    Height   bmse000964   1    
     20   1.17    Height   bmse000964   1    
     21   1.44    Height   bmse000964   1    
     22   1.22    Height   bmse000964   1    
     23   1.20    Height   bmse000964   1    
     24   3.53    Height   bmse000964   1    
     25   0.35    Height   bmse000964   1    
     26   0.72    Height   bmse000964   1    
     27   0.97    Height   bmse000964   1    
     28   2.11    Height   bmse000964   1    
     29   1.76    Height   bmse000964   1    
     30   1.68    Height   bmse000964   1    
     31   1.29    Height   bmse000964   1    
     32   2.16    Height   bmse000964   1    
     33   3.00    Height   bmse000964   1    
     34   1.49    Height   bmse000964   1    
     35   5.53    Height   bmse000964   1    
     36   5.85    Height   bmse000964   1    
     37   11.99   Height   bmse000964   1    
     38   15.00   Height   bmse000964   1    
     39   14.10   Height   bmse000964   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   6.8364   bmse000964   1    
     2    1   6.8148   bmse000964   1    
     3    1   6.8019   bmse000964   1    
     4    1   6.7802   bmse000964   1    
     5    1   6.3935   bmse000964   1    
     6    1   6.3721   bmse000964   1    
     7    1   6.3587   bmse000964   1    
     8    1   6.3373   bmse000964   1    
     9    1   5.4691   bmse000964   1    
     10   1   5.4544   bmse000964   1    
     11   1   5.4396   bmse000964   1    
     12   1   5.3680   bmse000964   1    
     13   1   5.3528   bmse000964   1    
     14   1   5.2209   bmse000964   1    
     15   1   5.1863   bmse000964   1    
     16   1   5.1355   bmse000964   1    
     17   1   5.1327   bmse000964   1    
     18   1   5.1299   bmse000964   1    
     19   1   5.1267   bmse000964   1    
     20   1   5.1209   bmse000964   1    
     21   1   5.1183   bmse000964   1    
     22   1   5.1155   bmse000964   1    
     23   1   5.1123   bmse000964   1    
     24   1   5.1053   bmse000964   1    
     25   1   5.0939   bmse000964   1    
     26   1   5.0907   bmse000964   1    
     27   1   5.0875   bmse000964   1    
     28   1   5.0705   bmse000964   1    
     29   1   4.9394   bmse000964   1    
     30   1   4.9180   bmse000964   1    
     31   1   2.8575   bmse000964   1    
     32   1   2.8419   bmse000964   1    
     33   1   2.8271   bmse000964   1    
     34   1   2.8125   bmse000964   1    
     35   1   1.8154   bmse000964   1    
     36   1   1.8133   bmse000964   1    
     37   1   1.7625   bmse000964   1    
     38   1   1.6985   bmse000964   1    
     39   1   1.6432   bmse000964   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                       bmse000964
   _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'   29761.9047619048   bmse000964   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   bmse000964   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000964   2    
     2    bmse000964   2    
     3    bmse000964   2    
     4    bmse000964   2    
     5    bmse000964   2    
     6    bmse000964   2    
     7    bmse000964   2    
     8    bmse000964   2    
     9    bmse000964   2    
     10   bmse000964   2    
     11   bmse000964   2    
     12   bmse000964   2    
     13   bmse000964   2    
     14   bmse000964   2    
     15   bmse000964   2    
     16   bmse000964   2    
     17   bmse000964   2    
     18   bmse000964   2    

   stop_

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

     1    1   141.529   bmse000964   2    
     2    1   133.710   bmse000964   2    
     3    1   133.611   bmse000964   2    
     4    1   132.210   bmse000964   2    
     5    1   132.099   bmse000964   2    
     6    1   131.953   bmse000964   2    
     7    1   131.803   bmse000964   2    
     8    1   129.674   bmse000964   2    
     9    1   122.496   bmse000964   2    
     10   1   122.169   bmse000964   2    
     11   1   113.555   bmse000964   2    
     12   1   110.615   bmse000964   2    
     13   1   27.335    bmse000964   2    
     14   1   26.465    bmse000964   2    
     15   1   25.719    bmse000964   2    
     16   1   19.784    bmse000964   2    
     17   1   17.772    bmse000964   2    
     18   1   11.671    bmse000964   2    

   stop_

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

     1    1   141.529   1   1   1   1   C7    bmse000964   2    
     1    1   141.529   1   1   1   1   C8    bmse000964   2    
     1    1   141.529   1   1   1   1   C5    bmse000964   2    
     2    1   133.710   1   1   1   1   C9    bmse000964   2    
     2    1   133.710   1   1   1   1   C10   bmse000964   2    
     3    1   133.611   1   1   1   1   C7    bmse000964   2    
     3    1   133.611   1   1   1   1   C8    bmse000964   2    
     3    1   133.611   1   1   1   1   C5    bmse000964   2    
     4    1   132.210   1   1   1   1   C9    bmse000964   2    
     4    1   132.210   1   1   1   1   C10   bmse000964   2    
     5    1   132.099   1   1   1   1   C9    bmse000964   2    
     5    1   132.099   1   1   1   1   C10   bmse000964   2    
     6    1   131.953   1   1   1   1   C9    bmse000964   2    
     6    1   131.953   1   1   1   1   C10   bmse000964   2    
     7    1   131.803   1   1   1   1   C7    bmse000964   2    
     7    1   131.803   1   1   1   1   C8    bmse000964   2    
     7    1   131.803   1   1   1   1   C5    bmse000964   2    
     8    1   129.674   1   1   1   1   C7    bmse000964   2    
     8    1   129.674   1   1   1   1   C8    bmse000964   2    
     8    1   129.674   1   1   1   1   C5    bmse000964   2    
     9    1   122.496   1   1   1   1   C7    bmse000964   2    
     9    1   122.496   1   1   1   1   C8    bmse000964   2    
     9    1   122.496   1   1   1   1   C5    bmse000964   2    
     10   1   122.169   1   1   1   1   C7    bmse000964   2    
     10   1   122.169   1   1   1   1   C8    bmse000964   2    
     10   1   122.169   1   1   1   1   C5    bmse000964   2    
     11   1   113.555   1   1   1   1   C1    bmse000964   2    
     12   1   110.615   1   1   1   1   C1    bmse000964   2    
     13   1   27.335    1   1   1   1   C6    bmse000964   2    
     14   1   26.465    1   1   1   1   C6    bmse000964   2    
     15   1   25.719    1   1   1   1   C2    bmse000964   2    
     15   1   25.719    1   1   1   1   C3    bmse000964   2    
     15   1   25.719    1   1   1   1   C4    bmse000964   2    
     16   1   19.784    1   1   1   1   C2    bmse000964   2    
     16   1   19.784    1   1   1   1   C3    bmse000964   2    
     16   1   19.784    1   1   1   1   C4    bmse000964   2    
     17   1   17.772    1   1   1   1   C2    bmse000964   2    
     17   1   17.772    1   1   1   1   C3    bmse000964   2    
     17   1   17.772    1   1   1   1   C4    bmse000964   2    
     18   1   11.671    1   1   1   1   C2    bmse000964   2    
     18   1   11.671    1   1   1   1   C3    bmse000964   2    
     18   1   11.671    1   1   1   1   C4    bmse000964   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000964   2    
     2    bmse000964   2    
     3    bmse000964   2    
     4    bmse000964   2    
     5    bmse000964   2    
     6    bmse000964   2    
     7    bmse000964   2    
     8    bmse000964   2    
     9    bmse000964   2    
     10   bmse000964   2    
     11   bmse000964   2    
     12   bmse000964   2    
     13   bmse000964   2    
     14   bmse000964   2    
     15   bmse000964   2    
     16   bmse000964   2    
     17   bmse000964   2    
     18   bmse000964   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    2.60   Height   bmse000964   2    
     2    1.24   Height   bmse000964   2    
     3    1.13   Height   bmse000964   2    
     4    1.03   Height   bmse000964   2    
     5    0.51   Height   bmse000964   2    
     6    0.58   Height   bmse000964   2    
     7    2.50   Height   bmse000964   2    
     8    1.04   Height   bmse000964   2    
     9    1.13   Height   bmse000964   2    
     10   2.72   Height   bmse000964   2    
     11   1.26   Height   bmse000964   2    
     12   2.81   Height   bmse000964   2    
     13   2.84   Height   bmse000964   2    
     14   1.16   Height   bmse000964   2    
     15   3.80   Height   bmse000964   2    
     16   1.37   Height   bmse000964   2    
     17   2.10   Height   bmse000964   2    
     18   2.24   Height   bmse000964   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   141.5285   bmse000964   2    
     2    1   133.7097   bmse000964   2    
     3    1   133.6107   bmse000964   2    
     4    1   132.2098   bmse000964   2    
     5    1   132.0993   bmse000964   2    
     6    1   131.9534   bmse000964   2    
     7    1   131.8034   bmse000964   2    
     8    1   129.6740   bmse000964   2    
     9    1   122.4956   bmse000964   2    
     10   1   122.1689   bmse000964   2    
     11   1   113.5554   bmse000964   2    
     12   1   110.6151   bmse000964   2    
     13   1   27.3346    bmse000964   2    
     14   1   26.4648    bmse000964   2    
     15   1   25.7194    bmse000964   2    
     16   1   19.7839    bmse000964   2    
     17   1   17.7724    bmse000964   2    
     18   1   11.6705    bmse000964   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                       bmse000964
   _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'   29761.9047619048   bmse000964   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   bmse000964   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000964   3    
     2   bmse000964   3    
     3   bmse000964   3    
     4   bmse000964   3    
     5   bmse000964   3    
     6   bmse000964   3    

   stop_

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

     1   1   141.527   bmse000964   3    
     2   1   133.612   bmse000964   3    
     3   1   131.805   bmse000964   3    
     4   1   129.674   bmse000964   3    
     5   1   122.497   bmse000964   3    
     6   1   122.167   bmse000964   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   141.527   1   1   1   1   C7   bmse000964   3    
     1   1   141.527   1   1   1   1   C8   bmse000964   3    
     1   1   141.527   1   1   1   1   C5   bmse000964   3    
     2   1   133.612   1   1   1   1   C7   bmse000964   3    
     2   1   133.612   1   1   1   1   C8   bmse000964   3    
     2   1   133.612   1   1   1   1   C5   bmse000964   3    
     3   1   131.805   1   1   1   1   C7   bmse000964   3    
     3   1   131.805   1   1   1   1   C8   bmse000964   3    
     3   1   131.805   1   1   1   1   C5   bmse000964   3    
     4   1   129.674   1   1   1   1   C7   bmse000964   3    
     4   1   129.674   1   1   1   1   C8   bmse000964   3    
     4   1   129.674   1   1   1   1   C5   bmse000964   3    
     5   1   122.497   1   1   1   1   C7   bmse000964   3    
     5   1   122.497   1   1   1   1   C8   bmse000964   3    
     5   1   122.497   1   1   1   1   C5   bmse000964   3    
     6   1   122.167   1   1   1   1   C7   bmse000964   3    
     6   1   122.167   1   1   1   1   C8   bmse000964   3    
     6   1   122.167   1   1   1   1   C5   bmse000964   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                       bmse000964
   _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'   29761.9047619048   bmse000964   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   bmse000964   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000964   4    
     2    bmse000964   4    
     3    bmse000964   4    
     4    bmse000964   4    
     5    bmse000964   4    
     6    bmse000964   4    
     7    bmse000964   4    
     8    bmse000964   4    
     9    bmse000964   4    
     10   bmse000964   4    
     11   bmse000964   4    
     12   bmse000964   4    
     13   bmse000964   4    
     14   bmse000964   4    
     15   bmse000964   4    

   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   141.529   positive   bmse000964   4    
     2    1   133.614   positive   bmse000964   4    
     3    1   131.808   positive   bmse000964   4    
     4    1   129.677   positive   bmse000964   4    
     5    1   122.500   positive   bmse000964   4    
     6    1   122.168   positive   bmse000964   4    
     7    1   113.557   negative   bmse000964   4    
     8    1   110.618   negative   bmse000964   4    
     9    1   27.334    negative   bmse000964   4    
     10   1   26.467    negative   bmse000964   4    
     11   1   25.722    positive   bmse000964   4    
     12   1   19.783    positive   bmse000964   4    
     13   1   17.774    positive   bmse000964   4    
     14   1   17.761    positive   bmse000964   4    
     15   1   11.673    positive   bmse000964   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   141.529   1   1   1   1   C7   bmse000964   4    
     1    1   141.529   1   1   1   1   C8   bmse000964   4    
     1    1   141.529   1   1   1   1   C5   bmse000964   4    
     2    1   133.614   1   1   1   1   C7   bmse000964   4    
     2    1   133.614   1   1   1   1   C8   bmse000964   4    
     2    1   133.614   1   1   1   1   C5   bmse000964   4    
     3    1   131.808   1   1   1   1   C7   bmse000964   4    
     3    1   131.808   1   1   1   1   C8   bmse000964   4    
     3    1   131.808   1   1   1   1   C5   bmse000964   4    
     4    1   129.677   1   1   1   1   C7   bmse000964   4    
     4    1   129.677   1   1   1   1   C8   bmse000964   4    
     4    1   129.677   1   1   1   1   C5   bmse000964   4    
     5    1   122.500   1   1   1   1   C7   bmse000964   4    
     5    1   122.500   1   1   1   1   C8   bmse000964   4    
     5    1   122.500   1   1   1   1   C5   bmse000964   4    
     6    1   122.168   1   1   1   1   C7   bmse000964   4    
     6    1   122.168   1   1   1   1   C8   bmse000964   4    
     6    1   122.168   1   1   1   1   C5   bmse000964   4    
     7    1   113.557   1   1   1   1   C1   bmse000964   4    
     8    1   110.618   1   1   1   1   C1   bmse000964   4    
     9    1   27.334    1   1   1   1   C6   bmse000964   4    
     10   1   26.467    1   1   1   1   C6   bmse000964   4    
     11   1   25.722    1   1   1   1   C2   bmse000964   4    
     11   1   25.722    1   1   1   1   C3   bmse000964   4    
     11   1   25.722    1   1   1   1   C4   bmse000964   4    
     12   1   19.783    1   1   1   1   C2   bmse000964   4    
     12   1   19.783    1   1   1   1   C3   bmse000964   4    
     12   1   19.783    1   1   1   1   C4   bmse000964   4    
     13   1   17.774    1   1   1   1   C2   bmse000964   4    
     13   1   17.774    1   1   1   1   C3   bmse000964   4    
     13   1   17.774    1   1   1   1   C4   bmse000964   4    
     14   1   17.761    1   1   1   1   C2   bmse000964   4    
     14   1   17.761    1   1   1   1   C3   bmse000964   4    
     14   1   17.761    1   1   1   1   C4   bmse000964   4    
     15   1   11.673    1   1   1   1   C2   bmse000964   4    
     15   1   11.673    1   1   1   1   C3   bmse000964   4    
     15   1   11.673    1   1   1   1   C4   bmse000964   4    

   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                       bmse000964
   _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'   6666.66666666667   bmse000964   5    
     2   C   13   'Full C'   20819.9001010167   bmse000964   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   bmse000964   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000964   5    
     2    bmse000964   5    
     3    bmse000964   5    
     4    bmse000964   5    
     5    bmse000964   5    
     6    bmse000964   5    
     7    bmse000964   5    
     8    bmse000964   5    
     9    bmse000964   5    
     10   bmse000964   5    
     11   bmse000964   5    
     12   bmse000964   5    
     13   bmse000964   5    
     14   bmse000964   5    
     15   bmse000964   5    
     16   bmse000964   5    
     17   bmse000964   5    

   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   6.390     1JCH   bmse000964   5    
     1    2   141.448   1JCH   bmse000964   5    
     2    1   6.822     1JCH   bmse000964   5    
     2    2   133.361   1JCH   bmse000964   5    
     3    1   5.471     1JCH   bmse000964   5    
     3    2   131.611   1JCH   bmse000964   5    
     4    1   5.369     1JCH   bmse000964   5    
     4    2   129.419   1JCH   bmse000964   5    
     5    1   5.130     1JCH   bmse000964   5    
     5    2   122.061   1JCH   bmse000964   5    
     6    1   5.242     1JCH   bmse000964   5    
     6    2   113.352   1JCH   bmse000964   5    
     7    1   5.199     1JCH   bmse000964   5    
     7    2   113.365   1JCH   bmse000964   5    
     8    1   5.115     1JCH   bmse000964   5    
     8    2   113.340   1JCH   bmse000964   5    
     9    1   5.124     1JCH   bmse000964   5    
     9    2   110.428   1JCH   bmse000964   5    
     10   1   5.085     1JCH   bmse000964   5    
     10   2   110.415   1JCH   bmse000964   5    
     11   1   4.945     1JCH   bmse000964   5    
     11   2   110.441   1JCH   bmse000964   5    
     12   1   2.843     1JCH   bmse000964   5    
     12   2   27.034    1JCH   bmse000964   5    
     13   1   2.874     1JCH   bmse000964   5    
     13   2   26.282    1JCH   bmse000964   5    
     14   1   1.714     1JCH   bmse000964   5    
     14   2   25.562    1JCH   bmse000964   5    
     15   1   1.831     1JCH   bmse000964   5    
     15   2   19.506    1JCH   bmse000964   5    
     16   1   1.660     1JCH   bmse000964   5    
     16   2   17.422    1JCH   bmse000964   5    
     17   1   1.779     1JCH   bmse000964   5    
     17   2   11.483    1JCH   bmse000964   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   6.390     1   1   1   1   H25   bmse000964   5    
     1    1   6.390     1   1   1   1   H26   bmse000964   5    
     1    1   6.390     1   1   1   1   H22   bmse000964   5    
     1    2   141.448   1   1   1   1   C7    bmse000964   5    
     1    2   141.448   1   1   1   1   C8    bmse000964   5    
     1    2   141.448   1   1   1   1   C5    bmse000964   5    
     2    1   6.822     1   1   1   1   H25   bmse000964   5    
     2    1   6.822     1   1   1   1   H26   bmse000964   5    
     2    1   6.822     1   1   1   1   H22   bmse000964   5    
     2    2   133.361   1   1   1   1   C7    bmse000964   5    
     2    2   133.361   1   1   1   1   C8    bmse000964   5    
     2    2   133.361   1   1   1   1   C5    bmse000964   5    
     3    1   5.471     1   1   1   1   H25   bmse000964   5    
     3    1   5.471     1   1   1   1   H26   bmse000964   5    
     3    1   5.471     1   1   1   1   H22   bmse000964   5    
     3    2   131.611   1   1   1   1   C7    bmse000964   5    
     3    2   131.611   1   1   1   1   C8    bmse000964   5    
     3    2   131.611   1   1   1   1   C5    bmse000964   5    
     4    1   5.369     1   1   1   1   H25   bmse000964   5    
     4    1   5.369     1   1   1   1   H26   bmse000964   5    
     4    1   5.369     1   1   1   1   H22   bmse000964   5    
     4    2   129.419   1   1   1   1   C7    bmse000964   5    
     4    2   129.419   1   1   1   1   C8    bmse000964   5    
     4    2   129.419   1   1   1   1   C5    bmse000964   5    
     5    1   5.130     1   1   1   1   H25   bmse000964   5    
     5    1   5.130     1   1   1   1   H26   bmse000964   5    
     5    1   5.130     1   1   1   1   H22   bmse000964   5    
     5    2   122.061   1   1   1   1   C7    bmse000964   5    
     5    2   122.061   1   1   1   1   C8    bmse000964   5    
     5    2   122.061   1   1   1   1   C5    bmse000964   5    
     6    1   5.242     1   1   1   1   H11   bmse000964   5    
     6    1   5.242     1   1   1   1   H12   bmse000964   5    
     6    2   113.352   1   1   1   1   C1    bmse000964   5    
     7    1   5.199     1   1   1   1   H11   bmse000964   5    
     7    1   5.199     1   1   1   1   H12   bmse000964   5    
     7    2   113.365   1   1   1   1   C1    bmse000964   5    
     8    1   5.115     1   1   1   1   H11   bmse000964   5    
     8    1   5.115     1   1   1   1   H12   bmse000964   5    
     8    2   113.340   1   1   1   1   C1    bmse000964   5    
     9    1   5.124     1   1   1   1   H11   bmse000964   5    
     9    1   5.124     1   1   1   1   H12   bmse000964   5    
     9    2   110.428   1   1   1   1   C1    bmse000964   5    
     10   1   5.085     1   1   1   1   H11   bmse000964   5    
     10   1   5.085     1   1   1   1   H12   bmse000964   5    
     10   2   110.415   1   1   1   1   C1    bmse000964   5    
     11   1   4.945     1   1   1   1   H11   bmse000964   5    
     11   1   4.945     1   1   1   1   H12   bmse000964   5    
     11   2   110.441   1   1   1   1   C1    bmse000964   5    
     12   1   2.843     1   1   1   1   H23   bmse000964   5    
     12   1   2.843     1   1   1   1   H24   bmse000964   5    
     12   2   27.034    1   1   1   1   C6    bmse000964   5    
     13   1   2.874     1   1   1   1   H23   bmse000964   5    
     13   1   2.874     1   1   1   1   H24   bmse000964   5    
     13   2   26.282    1   1   1   1   C6    bmse000964   5    
     14   1   1.714     1   1   1   1   H13   bmse000964   5    
     14   1   1.714     1   1   1   1   H14   bmse000964   5    
     14   1   1.714     1   1   1   1   H15   bmse000964   5    
     14   1   1.714     1   1   1   1   H16   bmse000964   5    
     14   1   1.714     1   1   1   1   H18   bmse000964   5    
     14   1   1.714     1   1   1   1   H17   bmse000964   5    
     14   1   1.714     1   1   1   1   H19   bmse000964   5    
     14   1   1.714     1   1   1   1   H20   bmse000964   5    
     14   1   1.714     1   1   1   1   H21   bmse000964   5    
     14   2   25.562    1   1   1   1   C2    bmse000964   5    
     14   2   25.562    1   1   1   1   C3    bmse000964   5    
     14   2   25.562    1   1   1   1   C4    bmse000964   5    
     15   1   1.831     1   1   1   1   H13   bmse000964   5    
     15   1   1.831     1   1   1   1   H14   bmse000964   5    
     15   1   1.831     1   1   1   1   H15   bmse000964   5    
     15   1   1.831     1   1   1   1   H16   bmse000964   5    
     15   1   1.831     1   1   1   1   H18   bmse000964   5    
     15   1   1.831     1   1   1   1   H17   bmse000964   5    
     15   1   1.831     1   1   1   1   H19   bmse000964   5    
     15   1   1.831     1   1   1   1   H20   bmse000964   5    
     15   1   1.831     1   1   1   1   H21   bmse000964   5    
     15   2   19.506    1   1   1   1   C2    bmse000964   5    
     15   2   19.506    1   1   1   1   C3    bmse000964   5    
     15   2   19.506    1   1   1   1   C4    bmse000964   5    
     16   1   1.660     1   1   1   1   H13   bmse000964   5    
     16   1   1.660     1   1   1   1   H14   bmse000964   5    
     16   1   1.660     1   1   1   1   H15   bmse000964   5    
     16   1   1.660     1   1   1   1   H16   bmse000964   5    
     16   1   1.660     1   1   1   1   H18   bmse000964   5    
     16   1   1.660     1   1   1   1   H17   bmse000964   5    
     16   1   1.660     1   1   1   1   H19   bmse000964   5    
     16   1   1.660     1   1   1   1   H20   bmse000964   5    
     16   1   1.660     1   1   1   1   H21   bmse000964   5    
     16   2   17.422    1   1   1   1   C2    bmse000964   5    
     16   2   17.422    1   1   1   1   C3    bmse000964   5    
     16   2   17.422    1   1   1   1   C4    bmse000964   5    
     17   1   1.779     1   1   1   1   H13   bmse000964   5    
     17   1   1.779     1   1   1   1   H14   bmse000964   5    
     17   1   1.779     1   1   1   1   H15   bmse000964   5    
     17   1   1.779     1   1   1   1   H16   bmse000964   5    
     17   1   1.779     1   1   1   1   H18   bmse000964   5    
     17   1   1.779     1   1   1   1   H17   bmse000964   5    
     17   1   1.779     1   1   1   1   H19   bmse000964   5    
     17   1   1.779     1   1   1   1   H20   bmse000964   5    
     17   1   1.779     1   1   1   1   H21   bmse000964   5    
     17   2   11.483    1   1   1   1   C2    bmse000964   5    
     17   2   11.483    1   1   1   1   C3    bmse000964   5    
     17   2   11.483    1   1   1   1   C4    bmse000964   5    

   stop_

save_
