data_bmse000974

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000974
   _Entry.Title                         tropine
   _Entry.Version_type                  update
   _Entry.Submission_date               2012-06-11
   _Entry.Accession_date                2012-06-11
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2012-06-12
   _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/BMSE000974
   _Entry.BMRB_internal_directory_name  tropine

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

     1   Francisca   Jofre      ?    bmse000974    
     2   Mark        Anderson   E.   bmse000974    
     3   John        Markley    L.   bmse000974    

   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   bmse000974    
     2   metabolomics   'Biological Magnetic Resonance Bank'      BMRB     bmse000974    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000974    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   8    bmse000974    
     '1H chemical shifts'    23   bmse000974    

   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    .   .   2012-06-12   2012-06-11   original   BMRB   'Original spectra from MMC'                                                            bmse000974    
     2    .   .   2012-07-12   2012-06-11   update     BMRB   'Added 1H_2 to experiments'                                                            bmse000974    
     3    .   .   2012-07-12   2012-06-11   update     BMRB   'removed existing spectral peaks'                                                      bmse000974    
     4    .   .   2012-07-12   2012-06-11   update     BMRB   'Updating transitions; fixed peak description'                                         bmse000974    
     5    .   .   2012-07-24   2012-06-11   update     BMRB   'Fixed potential erros in assigned chemical shifts'                                    bmse000974    
     6    .   .   2012-09-12   2012-06-11   update     BMRB   'Fixed erroneous sample label for 2mM 1H spectral loop'                                bmse000974    
     7    .   .   2012-09-12   2012-06-11   update     BMRB   'removed existing assignments, existing spectral peaks'                                bmse000974    
     8    .   .   2012-09-12   2012-06-11   update     BMRB   'Fixed type in assignments file. No H116!'                                             bmse000974    
     9    .   .   2012-09-13   2012-06-11   update     BMRB   'Added PubChem SID 144080975 to database loop'                                         bmse000974    
     10   .   .   2012-09-18   2012-06-11   update     BMRB   'Fixed bad reference concentrations in sample loops'                                   bmse000974    
     11   .   .   2012-10-17   2012-06-11   update     BMRB   'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000974    
     12   .   .   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000974    
     13   .   .   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse000974    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000974
   _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.   bmse000974   1    
     2    T.   Barrett      T.   ?    bmse000974   1    
     3    D.   Benson       D.   A.   bmse000974   1    
     4    S.   Bryant       S.   H.   bmse000974   1    
     5    K.   Canese       K.   ?    bmse000974   1    
     6    V.   Chetvenin    V.   ?    bmse000974   1    
     7    D.   Church       D.   M.   bmse000974   1    
     8    M.   DiCuccio     M.   ?    bmse000974   1    
     9    R.   Edgar        R.   ?    bmse000974   1    
     10   S.   Federhen     S.   ?    bmse000974   1    
     11   L.   Geer         L.   Y.   bmse000974   1    
     12   W.   Helmberg     W.   ?    bmse000974   1    
     13   Y.   Kapustin     Y.   ?    bmse000974   1    
     14   D.   Kenton       D.   L.   bmse000974   1    
     15   O.   Khovayko     O.   ?    bmse000974   1    
     16   D.   Lipman       D.   J.   bmse000974   1    
     17   T.   Madden       T.   L.   bmse000974   1    
     18   D.   Maglott      D.   R.   bmse000974   1    
     19   J.   Ostell       J.   ?    bmse000974   1    
     20   K.   Pruitt       K.   D.   bmse000974   1    
     21   G.   Schuler      G.   D.   bmse000974   1    
     22   L.   Schriml      L.   M.   bmse000974   1    
     23   E.   Sequeira     E.   ?    bmse000974   1    
     24   S.   Sherry       S.   T.   bmse000974   1    
     25   K.   Sirotkin     K.   ?    bmse000974   1    
     26   A.   Souvorov     A.   ?    bmse000974   1    
     27   G.   Starchenko   G.   ?    bmse000974   1    
     28   T.   Suzek        T.   O.   bmse000974   1    
     29   R.   Tatusov      R.   ?    bmse000974   1    
     30   T.   Tatusova     T.   A.   bmse000974   1    
     31   L.   Bagner       L.   ?    bmse000974   1    
     32   E.   Yaschenko    E.   ?    bmse000974   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000974
   _Assembly.ID                    1
   _Assembly.Name                  Tropine
   _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   Tropine   1   $Tropine   yes   native   no   no   bmse000974   1    

   stop_

save_

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

save_Tropine
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     Tropine
   _Entity.Entry_ID                         bmse000974
   _Entity.ID                               1
   _Entity.Name                             Tropine
   _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   bmse000974   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      bmse000974
   _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   $Tropine   'not applicable'   bmse000974   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      bmse000974
   _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   $Tropine   'chemical synthesis'   bmse000974   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                     bmse000974
   _Chem_comp.ID                           1
   _Chem_comp.Name                         Tropine
   _Chem_comp.Type                         non-polymer
   _Chem_comp.BMRB_code                    bmse000974
   _Chem_comp.InChI_code                   InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     no
   _Chem_comp.Formula                      'C8 H15 N O'
   _Chem_comp.Formula_weight               141.2108
   _Chem_comp.Formula_mono_iso_wt_nat      141.1153641088
   _Chem_comp.Formula_mono_iso_wt_13C      149.1422028112
   _Chem_comp.Formula_mono_iso_wt_15N      142.112399002
   _Chem_comp.Formula_mono_iso_wt_13C_15N  150.1392377044
   _Chem_comp.Image_file_name              bmse000974.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000974.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

     Tropine                                                 synonym   bmse000974   1    
     Tropanol                                                synonym   bmse000974   1    
     3-Tropanol                                              synonym   bmse000974   1    
     endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol             synonym   bmse000974   1    
     2,3-Dihydro-3alpha-hydroxy-8-methylnortropidine         synonym   bmse000974   1    
     2,3-Dihydro-3alpha-hydroxytropidine                     synonym   bmse000974   1    
     3-alpha-Tropanol                                        synonym   bmse000974   1    
     N-Methyl-8-azabicyclo[3.2.1]octan-3-ol                  synonym   bmse000974   1    
     endo-8-Methyl-8-azabicyclo(3.2.1)octan-3-ol             synonym   bmse000974   1    
     '8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, endo-'       synonym   bmse000974   1    
     3alpha-Tropanol                                         synonym   bmse000974   1    
     1-alpha-H,5-alpha-H-Tropan-3-alpha-ol                   synonym   bmse000974   1    
     '1alphaH,5alphaH-Tropan-3alpha-ol (8CI)'                synonym   bmse000974   1    
     '8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, (3-endo)-'   synonym   bmse000974   1    
     '8-Azabicyclo(3.2.1)octanol, 8-methyl-'                 synonym   bmse000974   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/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3             INCHI   na       na      bmse000974   1    
     InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-   INCHI   ALATIS   3.003   bmse000974   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

     8-methyl-8-azabicyclo[3.2.1]octan-3-ol   PUBCHEM_IUPAC_NAME               bmse000974   1    
     8-methyl-8-azabicyclo[3.2.1]octan-3-ol   PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000974   1    
     8-methyl-8-azabicyclo[3.2.1]octan-3-ol   PUBCHEM_IUPAC_OPENEYE_NAME       bmse000974   1    
     8-methyl-8-azabicyclo[3.2.1]octan-3-ol   PUBCHEM_IUPAC_CAS_NAME           bmse000974   1    
     8-methyl-8-azabicyclo[3.2.1]octan-3-ol   PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000974   1    

   stop_

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

     canonical   CN1C2CCC1CC(C2)O   bmse000974   1    
     isomeric    CN1C2CCC1CC(C2)O   bmse000974   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

     O10   O   2.5369   -2.0755   1    bmse000974   1    
     N9    N   5.3739   1.2095    2    bmse000974   1    
     C7    C   6.1105   0.2268    3    bmse000974   1    
     C6    C   5.8517   -0.7391   4    bmse000974   1    
     C3    C   7.9424   -0.5320   5    bmse000974   1    
     C2    C   7.6836   -1.4979   6    bmse000974   1    
     C4    C   4.3165   -1.9822   7    bmse000974   1    
     C5    C   3.5075   -0.5810   8    bmse000974   1    
     C8    C   3.4030   -1.5755   9    bmse000974   1    
     C1    C   4.8739   2.0755    10   bmse000974   1    
     H22   H   5.9406   -1.3527   11   bmse000974   1    
     H23   H   6.0820   -0.3925   12   bmse000974   1    
     H16   H   8.5337   -0.7184   13   bmse000974   1    
     H17   H   8.1545   0.0506    14   bmse000974   1    
     H14   H   7.4716   -2.0805   15   bmse000974   1    
     H15   H   8.2749   -1.6843   16   bmse000974   1    
     H18   H   3.9788   -2.5022   17   bmse000974   1    
     H19   H   4.7773   -2.3971   18   bmse000974   1    
     H20   H   3.4052   0.0305    19   bmse000974   1    
     H21   H   2.8878   -0.5999   20   bmse000974   1    
     H24   H   2.8830   -1.2378   21   bmse000974   1    
     H11   H   5.4108   2.3855    22   bmse000974   1    
     H13   H   4.5639   2.6124    23   bmse000974   1    
     H12   H   4.3369   1.7655    24   bmse000974   1    
     H25   H   2.0000   -1.7655   25   bmse000974   1    

   stop_

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

     O10   O1    BMRB     bmse000974   1    
     N9    N2    BMRB     bmse000974   1    
     C7    C3    BMRB     bmse000974   1    
     C6    C4    BMRB     bmse000974   1    
     C3    C5    BMRB     bmse000974   1    
     C2    C6    BMRB     bmse000974   1    
     C4    C7    BMRB     bmse000974   1    
     C5    C8    BMRB     bmse000974   1    
     C8    C9    BMRB     bmse000974   1    
     C1    C10   BMRB     bmse000974   1    
     H22   H11   BMRB     bmse000974   1    
     H23   H12   BMRB     bmse000974   1    
     H16   H13   BMRB     bmse000974   1    
     H17   H14   BMRB     bmse000974   1    
     H14   H15   BMRB     bmse000974   1    
     H15   H16   BMRB     bmse000974   1    
     H18   H17   BMRB     bmse000974   1    
     H19   H18   BMRB     bmse000974   1    
     H20   H19   BMRB     bmse000974   1    
     H21   H20   BMRB     bmse000974   1    
     H24   H21   BMRB     bmse000974   1    
     H11   H22   BMRB     bmse000974   1    
     H13   H23   BMRB     bmse000974   1    
     H12   H24   BMRB     bmse000974   1    
     H25   H25   BMRB     bmse000974   1    
     O10   O10   ALATIS   bmse000974   1    
     N9    N9    ALATIS   bmse000974   1    
     C7    C7    ALATIS   bmse000974   1    
     C6    C6    ALATIS   bmse000974   1    
     C3    C3    ALATIS   bmse000974   1    
     C2    C2    ALATIS   bmse000974   1    
     C4    C4    ALATIS   bmse000974   1    
     C5    C5    ALATIS   bmse000974   1    
     C8    C8    ALATIS   bmse000974   1    
     C1    C1    ALATIS   bmse000974   1    
     H22   H22   ALATIS   bmse000974   1    
     H23   H23   ALATIS   bmse000974   1    
     H16   H16   ALATIS   bmse000974   1    
     H17   H17   ALATIS   bmse000974   1    
     H14   H14   ALATIS   bmse000974   1    
     H15   H15   ALATIS   bmse000974   1    
     H18   H18   ALATIS   bmse000974   1    
     H19   H19   ALATIS   bmse000974   1    
     H20   H20   ALATIS   bmse000974   1    
     H21   H21   ALATIS   bmse000974   1    
     H24   H24   ALATIS   bmse000974   1    
     H11   H11   ALATIS   bmse000974   1    
     H13   H13   ALATIS   bmse000974   1    
     H12   H12   ALATIS   bmse000974   1    
     H25   H25   ALATIS   bmse000974   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   O10   C8    bmse000974   1    
     2    covalent   SING   O10   H25   bmse000974   1    
     3    covalent   SING   N9    C7    bmse000974   1    
     4    covalent   SING   N9    C6    bmse000974   1    
     5    covalent   SING   N9    C1    bmse000974   1    
     6    covalent   SING   C7    C3    bmse000974   1    
     7    covalent   SING   C7    C5    bmse000974   1    
     8    covalent   SING   C7    H23   bmse000974   1    
     9    covalent   SING   C6    C2    bmse000974   1    
     10   covalent   SING   C6    C4    bmse000974   1    
     11   covalent   SING   C6    H22   bmse000974   1    
     12   covalent   SING   C3    C2    bmse000974   1    
     13   covalent   SING   C3    H16   bmse000974   1    
     14   covalent   SING   C3    H17   bmse000974   1    
     15   covalent   SING   C2    H14   bmse000974   1    
     16   covalent   SING   C2    H15   bmse000974   1    
     17   covalent   SING   C4    C8    bmse000974   1    
     18   covalent   SING   C4    H18   bmse000974   1    
     19   covalent   SING   C4    H19   bmse000974   1    
     20   covalent   SING   C5    C8    bmse000974   1    
     21   covalent   SING   C5    H20   bmse000974   1    
     22   covalent   SING   C5    H21   bmse000974   1    
     23   covalent   SING   C8    H24   bmse000974   1    
     24   covalent   SING   C1    H11   bmse000974   1    
     25   covalent   SING   C1    H13   bmse000974   1    
     26   covalent   SING   C1    H12   bmse000974   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                          144080975       sid                 Tropine   'matching entry'   bmse000974   1    
     yes   PubChem                          8424            cid                 Tropine   'matching entry'   bmse000974   1    
     yes   CAS                              120-29-6        ?                   Tropine   'matching entry'   bmse000974   1    
     yes   MMCD                             cq_00493        ?                   Tropine   'matching entry'   bmse000974   1    
     no    PubChem                          134974889       sid                 Tropine   'matching entry'   bmse000974   1    
     no    PubChem                          10363712        sid                 Tropine   'matching entry'   bmse000974   1    
     no    PubChem                          10505443        sid                 Tropine   'matching entry'   bmse000974   1    
     no    PubChem                          49760545        sid                 Tropine   'matching entry'   bmse000974   1    
     no    PubChem                          3994            sid                 Tropine   'matching entry'   bmse000974   1    
     no    PubChem                          24889907        sid                 Tropine   'matching entry'   bmse000974   1    
     no    'CAS Registry'                   120-29-6        'registry number'   Tropine   'matching entry'   bmse000974   1    
     no    'CAS Registry'                   28390-68-3      'registry number'   Tropine   'matching entry'   bmse000974   1    
     no    Sigma-Aldrich                    93550_FLUKA     ?                   Tropine   'matching entry'   bmse000974   1    
     no    ChemIDplus                       0000120296      ?                   Tropine   'matching entry'   bmse000974   1    
     no    EINECS                           204-384-2       ?                   Tropine   'matching entry'   bmse000974   1    
     no    NMRShiftDB                       20142310        ?                   Tropine   'matching entry'   bmse000974   1    
     no    KEGG                             C00729          'compound ID'       Tropine   'matching entry'   bmse000974   1    
     no    'Beilstein Handbook Reference'   5-21-01-00219   ?                   Tropine   'matching entry'   bmse000974   1    
     no    'NIST Chemistry WebBook'         2251687233      ?                   Tropine   'matching entry'   bmse000974   1    
     no    NIST                             2251687233      ?                   Tropine   'matching entry'   bmse000974   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   bmse000974   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000974
   _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   Tropine   'natural abundance'   1   $Tropine   Solute      100    mM   aldrich   Tropine   bmse000974   1    
     2   CDCl3     ?                     ?   ?          Solvent     100    %    ?         ?         bmse000974   1    
     3   TMS       ?                     ?   ?          Reference   0.05   mM   ?         ?         bmse000974   1    

   stop_

save_

save_sample_2
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_2
   _Sample.Entry_ID      bmse000974
   _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   Tropine   'natural abundance'   1   $Tropine   Solute      2       mM   aldrich   Tropine   bmse000974   2    
     2   CDCl3     ?                     ?   ?          Solvent     100     %    ?         ?         bmse000974   2    
     3   TMS       ?                     ?   ?          Reference   0.001   mM   ?         ?         bmse000974   2    

   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      bmse000974
   _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   bmse000974   1    
     temperature   298   K    bmse000974   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000974
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       3.0

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000974   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000974   1    
     Processing        bmse000974   1    
     'Data analysis'   bmse000974   1    
     'Peak picking'    bmse000974   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        bmse000974
   _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      bmse000974
   _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, 2.0 mM'               yes   2   $sample_2   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000974   1    
     2    '1D 1H'                       yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000974   1    
     3    '2D [1H,1H]-TOCSY'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000974   1    
     4    '1D 13C'                      yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000974   1    
     5    '1D DEPT90'                   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000974   1    
     6    '1D DEPT135'                  yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000974   1    
     7    '2D [1H,13C]-HSQC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000974   1    
     8    '2D [1H,13C]-HMBC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000974   1    
     9    '2D [1H,1H]-COSY'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000974   1    
     10   '2D [1H,13C]-HMQC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000974   1    
     11   '2D [1H,13C]-HSQC SW small'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000974   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_2                   text/directory   nmr/set01/                               'NMR experiment directory'   bmse000974   1    
     1    00.png                 image/png        nmr/set01/spectra/1H_2                   'Spectral image'             bmse000974   1    
     1    01.png                 image/png        nmr/set01/spectra/1H_2                   'Spectral image'             bmse000974   1    
     1    02.png                 image/png        nmr/set01/spectra/1H_2                   'Spectral image'             bmse000974   1    
     2    1H                     text/directory   nmr/set01/                               'NMR experiment directory'   bmse000974   1    
     2    00.png                 image/png        nmr/set01/spectra/1H                     'Spectral image'             bmse000974   1    
     2    01.png                 image/png        nmr/set01/spectra/1H                     'Spectral image'             bmse000974   1    
     2    02.png                 image/png        nmr/set01/spectra/1H                     'Spectral image'             bmse000974   1    
     3    HH_TOCSY               text/directory   nmr/set01/                               'NMR experiment directory'   bmse000974   1    
     3    00.png                 image/png        nmr/set01/spectra/HH_TOCSY               'Spectral image'             bmse000974   1    
     3    01.png                 image/png        nmr/set01/spectra/HH_TOCSY               'Spectral image'             bmse000974   1    
     4    13C                    text/directory   nmr/set01/                               'NMR experiment directory'   bmse000974   1    
     4    00.png                 image/png        nmr/set01/spectra/13C                    'Spectral image'             bmse000974   1    
     4    01.png                 image/png        nmr/set01/spectra/13C                    'Spectral image'             bmse000974   1    
     5    DEPT_90                text/directory   nmr/set01/                               'NMR experiment directory'   bmse000974   1    
     5    00.png                 image/png        nmr/set01/spectra/DEPT_90                'Spectral image'             bmse000974   1    
     5    01.png                 image/png        nmr/set01/spectra/DEPT_90                'Spectral image'             bmse000974   1    
     6    DEPT_135               text/directory   nmr/set01/                               'NMR experiment directory'   bmse000974   1    
     6    00.png                 image/png        nmr/set01/spectra/DEPT_135               'Spectral image'             bmse000974   1    
     6    01.png                 image/png        nmr/set01/spectra/DEPT_135               'Spectral image'             bmse000974   1    
     7    1H_13C_HSQC            text/directory   nmr/set01/                               'NMR experiment directory'   bmse000974   1    
     7    00.png                 image/png        nmr/set01/spectra/1H_13C_HSQC            'Spectral image'             bmse000974   1    
     7    01.png                 image/png        nmr/set01/spectra/1H_13C_HSQC            'Spectral image'             bmse000974   1    
     8    1H_13C_HMBC            text/directory   nmr/set01/                               'NMR experiment directory'   bmse000974   1    
     8    00.png                 image/png        nmr/set01/spectra/1H_13C_HMBC            'Spectral image'             bmse000974   1    
     8    01.png                 image/png        nmr/set01/spectra/1H_13C_HMBC            'Spectral image'             bmse000974   1    
     9    HH_COSY                text/directory   nmr/set01/                               'NMR experiment directory'   bmse000974   1    
     9    00.png                 image/png        nmr/set01/spectra/HH_COSY                'Spectral image'             bmse000974   1    
     9    01.png                 image/png        nmr/set01/spectra/HH_COSY                'Spectral image'             bmse000974   1    
     10   1H_13C_HMQC            text/directory   nmr/set01/                               'NMR experiment directory'   bmse000974   1    
     10   00.png                 image/png        nmr/set01/spectra/1H_13C_HMQC            'Spectral image'             bmse000974   1    
     10   01.png                 image/png        nmr/set01/spectra/1H_13C_HMQC            'Spectral image'             bmse000974   1    
     11   1H_13C_HSQC_SW_small   text/directory   nmr/set01/                               'NMR experiment directory'   bmse000974   1    
     11   00.png                 image/png        nmr/set01/spectra/1H_13C_HSQC_SW_small   'Spectral image'             bmse000974   1    
     11   01.png                 image/png        nmr/set01/spectra/1H_13C_HSQC_SW_small   'Spectral image'             bmse000974   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      bmse000974
   _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   bmse000974   1    
     C   13   TMS   'methyl carbons'   ppm   0.00   internal   direct   1.000000000   bmse000974   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                     bmse000974
   _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, 2.0 mM'               1   $sample_1   bmse000974   1    
     2    '1D 1H'                       1   $sample_1   bmse000974   1    
     3    '2D [1H,1H]-TOCSY'            1   $sample_1   bmse000974   1    
     4    '1D 13C'                      1   $sample_1   bmse000974   1    
     5    '1D DEPT90'                   1   $sample_1   bmse000974   1    
     6    '1D DEPT135'                  1   $sample_1   bmse000974   1    
     7    '2D [1H,13C]-HSQC'            1   $sample_1   bmse000974   1    
     8    '2D [1H,13C]-HMBC'            1   $sample_1   bmse000974   1    
     9    '2D [1H,1H]-COSY'             1   $sample_1   bmse000974   1    
     10   '2D [1H,13C]-HMQC'            1   $sample_1   bmse000974   1    
     11   '2D [1H,13C]-HSQC SW small'   1   $sample_1   bmse000974   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   bmse000974   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   C7    C   13   59.986   1   C3    bmse000974   1    
     2    1   1   1   C6    C   13   59.986   1   C4    bmse000974   1    
     3    1   1   1   C3    C   13   25.806   1   C5    bmse000974   1    
     4    1   1   1   C2    C   13   25.806   1   C6    bmse000974   1    
     5    1   1   1   C4    C   13   39.645   1   C7    bmse000974   1    
     6    1   1   1   C5    C   13   39.645   1   C8    bmse000974   1    
     7    1   1   1   C8    C   13   64.504   1   C9    bmse000974   1    
     8    1   1   1   C1    C   13   40.546   1   C10   bmse000974   1    
     9    1   1   1   H22   H   1    3.083    1   H11   bmse000974   1    
     10   1   1   1   H23   H   1    3.083    1   H12   bmse000974   1    
     11   1   1   1   H16   H   1    1.995    4   H13   bmse000974   1    
     12   1   1   1   H16   H   1    2.070    4   H13   bmse000974   1    
     13   1   1   1   H17   H   1    1.995    4   H14   bmse000974   1    
     14   1   1   1   H17   H   1    2.070    4   H14   bmse000974   1    
     15   1   1   1   H14   H   1    1.995    4   H15   bmse000974   1    
     16   1   1   1   H14   H   1    2.070    4   H15   bmse000974   1    
     17   1   1   1   H15   H   1    1.995    4   H16   bmse000974   1    
     18   1   1   1   H15   H   1    2.070    4   H16   bmse000974   1    
     19   1   1   1   H18   H   1    1.670    4   H17   bmse000974   1    
     20   1   1   1   H18   H   1    2.070    4   H17   bmse000974   1    
     21   1   1   1   H19   H   1    1.670    4   H18   bmse000974   1    
     22   1   1   1   H19   H   1    2.070    4   H18   bmse000974   1    
     23   1   1   1   H20   H   1    1.670    4   H19   bmse000974   1    
     24   1   1   1   H20   H   1    2.070    4   H19   bmse000974   1    
     25   1   1   1   H21   H   1    1.670    4   H20   bmse000974   1    
     26   1   1   1   H21   H   1    2.070    4   H20   bmse000974   1    
     27   1   1   1   H24   H   1    4.025    1   H21   bmse000974   1    
     28   1   1   1   H11   H   1    2.265    1   H22   bmse000974   1    
     29   1   1   1   H13   H   1    2.265    1   H23   bmse000974   1    
     30   1   1   1   H12   H   1    2.265    1   H24   bmse000974   1    
     31   1   1   1   H25   H   1    2.265    1   H25   bmse000974   1    

   stop_

save_

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

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                       bmse000974
   _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, 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'   8012.82051282051   bmse000974   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   bmse000974   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000974   1    
     2    bmse000974   1    
     3    bmse000974   1    
     4    bmse000974   1    
     5    bmse000974   1    
     6    bmse000974   1    
     7    bmse000974   1    
     8    bmse000974   1    
     9    bmse000974   1    
     10   bmse000974   1    
     11   bmse000974   1    
     12   bmse000974   1    
     13   bmse000974   1    
     14   bmse000974   1    
     15   bmse000974   1    
     16   bmse000974   1    
     17   bmse000974   1    
     18   bmse000974   1    
     19   bmse000974   1    
     20   bmse000974   1    
     21   bmse000974   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    0.16   Height   bmse000974   1    
     2    0.31   Height   bmse000974   1    
     3    2.74   Height   bmse000974   1    
     4    0.13   Height   bmse000974   1    
     5    0.21   Height   bmse000974   1    
     6    0.14   Height   bmse000974   1    
     7    0.16   Height   bmse000974   1    
     8    0.25   Height   bmse000974   1    
     9    0.20   Height   bmse000974   1    
     10   0.33   Height   bmse000974   1    
     11   0.41   Height   bmse000974   1    
     12   0.30   Height   bmse000974   1    
     13   0.10   Height   bmse000974   1    
     14   0.19   Height   bmse000974   1    
     15   0.21   Height   bmse000974   1    
     16   0.30   Height   bmse000974   1    
     17   0.18   Height   bmse000974   1    
     18   0.21   Height   bmse000974   1    
     19   0.12   Height   bmse000974   1    
     20   0.38   Height   bmse000974   1    
     21   0.34   Height   bmse000974   1    

   stop_

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

     1    1   4.0360   bmse000974   1    
     2    1   3.0879   bmse000974   1    
     3    1   2.2695   bmse000974   1    
     4    1   2.1233   bmse000974   1    
     5    1   2.1147   bmse000974   1    
     6    1   2.1064   bmse000974   1    
     7    1   2.0937   bmse000974   1    
     8    1   2.0854   bmse000974   1    
     9    1   2.0774   bmse000974   1    
     10   1   2.0655   bmse000974   1    
     11   1   2.0498   bmse000974   1    
     12   1   2.0414   bmse000974   1    
     13   1   2.0330   bmse000974   1    
     14   1   2.0235   bmse000974   1    
     15   1   2.0145   bmse000974   1    
     16   1   2.0089   bmse000974   1    
     17   1   1.9991   bmse000974   1    
     18   1   1.9900   bmse000974   1    
     19   1   1.9834   bmse000974   1    
     20   1   1.6899   bmse000974   1    
     21   1   1.6612   bmse000974   1    

   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                       bmse000974
   _Spectral_peak_list.ID                             2
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  2
   _Spectral_peak_list.Experiment_name                '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   bmse000974   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   bmse000974   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000974   2    
     2   bmse000974   2    
     3   bmse000974   2    
     4   bmse000974   2    
     5   bmse000974   2    
     6   bmse000974   2    

   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   1   0.5   integration   bmse000974   2    
     2   2   0.5   integration   bmse000974   2    
     3   3   0.5   integration   bmse000974   2    
     4   4   0.5   integration   bmse000974   2    
     5   2   0.5   integration   bmse000974   2    
     6   3   0.5   integration   bmse000974   2    

   stop_

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

     1   1   4.025   t   bmse000974   2    
     2   1   3.083   m   bmse000974   2    
     3   1   2.265   s   bmse000974   2    
     4   1   2.070   m   bmse000974   2    
     5   1   1.995   m   bmse000974   2    
     6   1   1.670   m   bmse000974   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   4.025   1   1   1   1   H24   bmse000974   2    
     2   1   3.083   1   1   1   1   H22   bmse000974   2    
     2   1   3.083   1   1   1   1   H23   bmse000974   2    
     3   1   2.265   1   1   1   1   H11   bmse000974   2    
     3   1   2.265   1   1   1   1   H13   bmse000974   2    
     3   1   2.265   1   1   1   1   H12   bmse000974   2    
     4   1   2.070   1   1   1   1   H16   bmse000974   2    
     4   1   2.070   1   1   1   1   H17   bmse000974   2    
     4   1   2.070   1   1   1   1   H14   bmse000974   2    
     4   1   2.070   1   1   1   1   H15   bmse000974   2    
     4   1   2.070   1   1   1   1   H18   bmse000974   2    
     4   1   2.070   1   1   1   1   H19   bmse000974   2    
     4   1   2.070   1   1   1   1   H20   bmse000974   2    
     4   1   2.070   1   1   1   1   H21   bmse000974   2    
     5   1   1.995   1   1   1   1   H16   bmse000974   2    
     5   1   1.995   1   1   1   1   H17   bmse000974   2    
     5   1   1.995   1   1   1   1   H14   bmse000974   2    
     5   1   1.995   1   1   1   1   H15   bmse000974   2    
     6   1   1.670   1   1   1   1   H18   bmse000974   2    
     6   1   1.670   1   1   1   1   H19   bmse000974   2    
     6   1   1.670   1   1   1   1   H20   bmse000974   2    
     6   1   1.670   1   1   1   1   H21   bmse000974   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000974   2    
     2    bmse000974   2    
     3    bmse000974   2    
     4    bmse000974   2    
     5    bmse000974   2    
     6    bmse000974   2    
     7    bmse000974   2    
     8    bmse000974   2    
     9    bmse000974   2    
     10   bmse000974   2    
     11   bmse000974   2    
     12   bmse000974   2    
     13   bmse000974   2    
     14   bmse000974   2    
     15   bmse000974   2    
     16   bmse000974   2    
     17   bmse000974   2    
     18   bmse000974   2    
     19   bmse000974   2    
     20   bmse000974   2    
     21   bmse000974   2    
     22   bmse000974   2    
     23   bmse000974   2    
     24   bmse000974   2    
     25   bmse000974   2    
     26   bmse000974   2    
     27   bmse000974   2    
     28   bmse000974   2    
     29   bmse000974   2    
     30   bmse000974   2    
     31   bmse000974   2    
     32   bmse000974   2    
     33   bmse000974   2    
     34   bmse000974   2    
     35   bmse000974   2    
     36   bmse000974   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    0.55    Height   bmse000974   2    
     2    0.88    Height   bmse000974   2    
     3    1.07    Height   bmse000974   2    
     4    1.05    Height   bmse000974   2    
     5    0.87    Height   bmse000974   2    
     6    15.00   Height   bmse000974   2    
     7    0.52    Height   bmse000974   2    
     8    0.80    Height   bmse000974   2    
     9    0.55    Height   bmse000974   2    
     10   0.89    Height   bmse000974   2    
     11   1.65    Height   bmse000974   2    
     12   1.69    Height   bmse000974   2    
     13   1.50    Height   bmse000974   2    
     14   1.57    Height   bmse000974   2    
     15   0.81    Height   bmse000974   2    
     16   0.42    Height   bmse000974   2    
     17   0.35    Height   bmse000974   2    
     18   0.32    Height   bmse000974   2    
     19   0.29    Height   bmse000974   2    
     20   0.28    Height   bmse000974   2    
     21   0.46    Height   bmse000974   2    
     22   0.45    Height   bmse000974   2    
     23   0.39    Height   bmse000974   2    
     24   1.05    Height   bmse000974   2    
     25   0.70    Height   bmse000974   2    
     26   0.67    Height   bmse000974   2    
     27   0.51    Height   bmse000974   2    
     28   0.72    Height   bmse000974   2    
     29   0.74    Height   bmse000974   2    
     30   0.46    Height   bmse000974   2    
     31   1.35    Height   bmse000974   2    
     32   1.35    Height   bmse000974   2    
     33   1.09    Height   bmse000974   2    
     34   1.02    Height   bmse000974   2    
     35   1.18    Height   bmse000974   2    
     36   1.15    Height   bmse000974   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   4.0248   bmse000974   2    
     2    1   3.0895   bmse000974   2    
     3    1   3.0843   bmse000974   2    
     4    1   3.0812   bmse000974   2    
     5    1   3.0759   bmse000974   2    
     6    1   2.2648   bmse000974   2    
     7    1   2.1151   bmse000974   2    
     8    1   2.1065   bmse000974   2    
     9    1   2.0978   bmse000974   2    
     10   1   2.0862   bmse000974   2    
     11   1   2.0727   bmse000974   2    
     12   1   2.0716   bmse000974   2    
     13   1   2.0568   bmse000974   2    
     14   1   2.0554   bmse000974   2    
     15   1   2.0462   bmse000974   2    
     16   1   2.0416   bmse000974   2    
     17   1   2.0393   bmse000974   2    
     18   1   2.0279   bmse000974   2    
     19   1   2.0252   bmse000974   2    
     20   1   2.0229   bmse000974   2    
     21   1   2.0183   bmse000974   2    
     22   1   2.0159   bmse000974   2    
     23   1   2.0117   bmse000974   2    
     24   1   2.0025   bmse000974   2    
     25   1   1.9922   bmse000974   2    
     26   1   1.9909   bmse000974   2    
     27   1   1.9888   bmse000974   2    
     28   1   1.9860   bmse000974   2    
     29   1   1.9843   bmse000974   2    
     30   1   1.9775   bmse000974   2    
     31   1   1.6862   bmse000974   2    
     32   1   1.6850   bmse000974   2    
     33   1   1.6721   bmse000974   2    
     34   1   1.6672   bmse000974   2    
     35   1   1.6583   bmse000974   2    
     36   1   1.6571   bmse000974   2    

   stop_

save_

save_spectral_peak_13C
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_13C
   _Spectral_peak_list.Entry_ID                       bmse000974
   _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 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   bmse000974   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   bmse000974   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000974   3    
     2   bmse000974   3    
     3   bmse000974   3    
     4   bmse000974   3    
     5   bmse000974   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   64.504   bmse000974   3    
     2   1   59.986   bmse000974   3    
     3   1   40.546   bmse000974   3    
     4   1   39.645   bmse000974   3    
     5   1   25.806   bmse000974   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   64.504   1   1   1   1   C8   bmse000974   3    
     2   1   59.986   1   1   1   1   C7   bmse000974   3    
     2   1   59.986   1   1   1   1   C6   bmse000974   3    
     3   1   40.546   1   1   1   1   C1   bmse000974   3    
     4   1   39.645   1   1   1   1   C4   bmse000974   3    
     4   1   39.645   1   1   1   1   C5   bmse000974   3    
     5   1   25.806   1   1   1   1   C3   bmse000974   3    
     5   1   25.806   1   1   1   1   C2   bmse000974   3    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse000974   3    
     2   bmse000974   3    
     3   bmse000974   3    
     4   bmse000974   3    
     5   bmse000974   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   5.20   Height   bmse000974   3    
     2   4.70   Height   bmse000974   3    
     3   0.93   Height   bmse000974   3    
     4   1.29   Height   bmse000974   3    
     5   5.97   Height   bmse000974   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   64.5044   bmse000974   3    
     2   1   59.9863   bmse000974   3    
     3   1   40.5456   bmse000974   3    
     4   1   39.6449   bmse000974   3    
     5   1   25.8057   bmse000974   3    

   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                       bmse000974
   _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                  7
   _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   bmse000974   4    
     2   C   13   'Full C'   20819.9001010167   bmse000974   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   bmse000974   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000974   4    
     2   bmse000974   4    
     3   bmse000974   4    
     4   bmse000974   4    
     5   bmse000974   4    
     6   bmse000974   4    
     7   bmse000974   4    

   stop_

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

     1   1   4.023    1JCH   bmse000974   4    
     1   2   65.495   1JCH   bmse000974   4    
     2   1   3.082    1JCH   bmse000974   4    
     2   2   60.973   1JCH   bmse000974   4    
     3   1   2.263    1JCH   bmse000974   4    
     3   2   41.541   1JCH   bmse000974   4    
     4   1   2.093    1JCH   bmse000974   4    
     4   2   40.624   1JCH   bmse000974   4    
     5   1   1.672    1JCH   bmse000974   4    
     5   2   40.633   1JCH   bmse000974   4    
     6   1   2.062    1JCH   bmse000974   4    
     6   2   26.807   1JCH   bmse000974   4    
     7   1   1.992    1JCH   bmse000974   4    
     7   2   26.795   1JCH   bmse000974   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   4.023    1   1   1   1   H24   bmse000974   4    
     1   2   65.495   1   1   1   1   C8    bmse000974   4    
     2   1   3.082    1   1   1   1   H22   bmse000974   4    
     2   1   3.082    1   1   1   1   H23   bmse000974   4    
     2   2   60.973   1   1   1   1   C7    bmse000974   4    
     2   2   60.973   1   1   1   1   C6    bmse000974   4    
     3   1   2.263    1   1   1   1   H11   bmse000974   4    
     3   1   2.263    1   1   1   1   H13   bmse000974   4    
     3   1   2.263    1   1   1   1   H12   bmse000974   4    
     3   2   41.541   1   1   1   1   C1    bmse000974   4    
     4   1   2.093    1   1   1   1   H18   bmse000974   4    
     4   1   2.093    1   1   1   1   H19   bmse000974   4    
     4   1   2.093    1   1   1   1   H20   bmse000974   4    
     4   1   2.093    1   1   1   1   H21   bmse000974   4    
     4   2   40.624   1   1   1   1   C4    bmse000974   4    
     4   2   40.624   1   1   1   1   C5    bmse000974   4    
     5   1   1.672    1   1   1   1   H18   bmse000974   4    
     5   1   1.672    1   1   1   1   H19   bmse000974   4    
     5   1   1.672    1   1   1   1   H20   bmse000974   4    
     5   1   1.672    1   1   1   1   H21   bmse000974   4    
     5   2   40.633   1   1   1   1   C4    bmse000974   4    
     5   2   40.633   1   1   1   1   C5    bmse000974   4    
     6   1   2.062    1   1   1   1   H16   bmse000974   4    
     6   1   2.062    1   1   1   1   H17   bmse000974   4    
     6   1   2.062    1   1   1   1   H14   bmse000974   4    
     6   1   2.062    1   1   1   1   H15   bmse000974   4    
     6   2   26.807   1   1   1   1   C3    bmse000974   4    
     6   2   26.807   1   1   1   1   C2    bmse000974   4    
     7   1   1.992    1   1   1   1   H16   bmse000974   4    
     7   1   1.992    1   1   1   1   H17   bmse000974   4    
     7   1   1.992    1   1   1   1   H14   bmse000974   4    
     7   1   1.992    1   1   1   1   H15   bmse000974   4    
     7   2   26.795   1   1   1   1   C3    bmse000974   4    
     7   2   26.795   1   1   1   1   C2    bmse000974   4    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000974   4    
     2    bmse000974   4    
     3    bmse000974   4    
     4    bmse000974   4    
     5    bmse000974   4    
     6    bmse000974   4    
     7    bmse000974   4    
     8    bmse000974   4    
     9    bmse000974   4    
     10   bmse000974   4    
     11   bmse000974   4    
     12   bmse000974   4    
     13   bmse000974   4    
     14   bmse000974   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    5618.86     Height   bmse000974   4    
     2    7243.23     Height   bmse000974   4    
     3    12801.50    Height   bmse000974   4    
     4    13705.28    Height   bmse000974   4    
     5    15720.09    Height   bmse000974   4    
     6    116854.79   Height   bmse000974   4    
     7    117355.56   Height   bmse000974   4    
     8    127038.33   Height   bmse000974   4    
     9    138238.26   Height   bmse000974   4    
     10   148316.74   Height   bmse000974   4    
     11   223238.36   Height   bmse000974   4    
     12   258283.77   Height   bmse000974   4    
     13   293461.50   Height   bmse000974   4    
     14   507283.85   Height   bmse000974   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   2.3026    bmse000974   4    
     1    2   40.5212   bmse000974   4    
     2    1   2.0624    bmse000974   4    
     2    2   25.4448   bmse000974   4    
     3    1   3.0833    bmse000974   4    
     3    2   59.6878   bmse000974   4    
     4    1   1.9923    bmse000974   4    
     4    2   25.4923   bmse000974   4    
     5    1   2.0624    bmse000974   4    
     5    2   26.0630   bmse000974   4    
     6    1   1.6821    bmse000974   4    
     6    2   39.6176   bmse000974   4    
     7    1   2.0824    bmse000974   4    
     7    2   39.6176   bmse000974   4    
     8    1   2.1024    bmse000974   4    
     8    2   39.6176   bmse000974   4    
     9    1   1.6520    bmse000974   4    
     9    2   39.6176   bmse000974   4    
     10   1   4.0241    bmse000974   4    
     10   2   64.4914   bmse000974   4    
     11   1   1.9923    bmse000974   4    
     11   2   25.7777   bmse000974   4    
     12   1   2.0624    bmse000974   4    
     12   2   25.7777   bmse000974   4    
     13   1   3.0833    bmse000974   4    
     13   2   59.9732   bmse000974   4    
     14   1   2.2626    bmse000974   4    
     14   2   40.5212   bmse000974   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                       bmse000974
   _Spectral_peak_list.ID                             5
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  5
   _Spectral_peak_list.Experiment_name                '1D 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   bmse000974   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   bmse000974   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000974   5    
     2   bmse000974   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   64.508   bmse000974   5    
     2   1   59.992   bmse000974   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   64.508   1   1   1   1   C8   bmse000974   5    
     2   1   59.992   1   1   1   1   C7   bmse000974   5    
     2   1   59.992   1   1   1   1   C6   bmse000974   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                       bmse000974
   _Spectral_peak_list.ID                             6
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  6
   _Spectral_peak_list.Experiment_name                '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   bmse000974   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   bmse000974   6    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000974   6    
     2   bmse000974   6    
     3   bmse000974   6    
     4   bmse000974   6    
     5   bmse000974   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   64.507   positive   bmse000974   6    
     2   1   59.991   positive   bmse000974   6    
     3   1   40.551   positive   bmse000974   6    
     4   1   39.647   negative   bmse000974   6    
     5   1   25.810   negative   bmse000974   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   64.507   1   1   1   1   C8   bmse000974   6    
     2   1   59.991   1   1   1   1   C7   bmse000974   6    
     2   1   59.991   1   1   1   1   C6   bmse000974   6    
     3   1   40.551   1   1   1   1   C1   bmse000974   6    
     4   1   39.647   1   1   1   1   C4   bmse000974   6    
     4   1   39.647   1   1   1   1   C5   bmse000974   6    
     5   1   25.810   1   1   1   1   C3   bmse000974   6    
     5   1   25.810   1   1   1   1   C2   bmse000974   6    

   stop_

save_

save_spectral_peak_COSY
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_COSY
   _Spectral_peak_list.Entry_ID                       bmse000974
   _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                  9
   _Spectral_peak_list.Experiment_name                '2D [1H,1H]-COSY'
   _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'   5154.63917525773   bmse000974   7    
     2   H   1   'Full H'   5154.63917525774   bmse000974   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   bmse000974   7    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000974   7    
     2   bmse000974   7    

   stop_

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

     1   1   4.022   bmse000974   7    
     1   2   2.084   bmse000974   7    
     2   1   2.090   bmse000974   7    
     2   2   4.016   bmse000974   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   4.022   1   1   1   1   H24   bmse000974   7    
     1   2   2.084   1   1   1   1   H18   bmse000974   7    
     1   2   2.084   1   1   1   1   H19   bmse000974   7    
     1   2   2.084   1   1   1   1   H20   bmse000974   7    
     1   2   2.084   1   1   1   1   H21   bmse000974   7    
     2   1   2.090   1   1   1   1   ?     bmse000974   7    
     2   2   4.016   1   1   1   1   H24   bmse000974   7    

   stop_

save_
