data_bmse000853

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000853
   _Entry.Title                         protoveratrine
   _Entry.Version_type                  update
   _Entry.Submission_date               2011-11-02
   _Entry.Accession_date                2011-11-02
   _Entry.Last_release_date             2011-12-16
   _Entry.Original_release_date         2011-11-02
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.7
   _Entry.Original_NMR_STAR_version     3.1.1.7
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000853
   _Entry.BMRB_internal_directory_name  protoveratrine

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

     1   Francisca   Jofre      ?    bmse000853    
     2   Mark        Anderson   E.   bmse000853    
     3   John        Markley    L.   bmse000853    

   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   bmse000853    
     2   metabolomics   'Biological Magnetic Resonance Bank'      BMRB     bmse000853    

   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   .   .   2011-11-02   2011-11-02   original   BMRB   'Original spectra from MMC'                                                            bmse000853    
     2   .   .   2011-12-14   2011-12-14   update     BMRB   'Set Assembly.Name to match Chem_comp.name'                                            bmse000853    
     3   .   .   2011-12-16   2011-12-16   update     BMRB   'Standardized solvent'                                                                 bmse000853    
     4   .   .   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000853    
     5   .   .   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse000853    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000853
   _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.   bmse000853   1    
     2    T.   Barrett      T.   ?    bmse000853   1    
     3    D.   Benson       D.   A.   bmse000853   1    
     4    S.   Bryant       S.   H.   bmse000853   1    
     5    K.   Canese       K.   ?    bmse000853   1    
     6    V.   Chetvenin    V.   ?    bmse000853   1    
     7    D.   Church       D.   M.   bmse000853   1    
     8    M.   DiCuccio     M.   ?    bmse000853   1    
     9    R.   Edgar        R.   ?    bmse000853   1    
     10   S.   Federhen     S.   ?    bmse000853   1    
     11   L.   Geer         L.   Y.   bmse000853   1    
     12   W.   Helmberg     W.   ?    bmse000853   1    
     13   Y.   Kapustin     Y.   ?    bmse000853   1    
     14   D.   Kenton       D.   L.   bmse000853   1    
     15   O.   Khovayko     O.   ?    bmse000853   1    
     16   D.   Lipman       D.   J.   bmse000853   1    
     17   T.   Madden       T.   L.   bmse000853   1    
     18   D.   Maglott      D.   R.   bmse000853   1    
     19   J.   Ostell       J.   ?    bmse000853   1    
     20   K.   Pruitt       K.   D.   bmse000853   1    
     21   G.   Schuler      G.   D.   bmse000853   1    
     22   L.   Schriml      L.   M.   bmse000853   1    
     23   E.   Sequeira     E.   ?    bmse000853   1    
     24   S.   Sherry       S.   T.   bmse000853   1    
     25   K.   Sirotkin     K.   ?    bmse000853   1    
     26   A.   Souvorov     A.   ?    bmse000853   1    
     27   G.   Starchenko   G.   ?    bmse000853   1    
     28   T.   Suzek        T.   O.   bmse000853   1    
     29   R.   Tatusov      R.   ?    bmse000853   1    
     30   T.   Tatusova     T.   A.   bmse000853   1    
     31   L.   Bagner       L.   ?    bmse000853   1    
     32   E.   Yaschenko    E.   ?    bmse000853   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000853
   _Assembly.ID                    1
   _Assembly.Name                  Protoveratrine
   _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   Protoveratrine   1   $Protoveratrine   yes   native   no   no   bmse000853   1    

   stop_

save_

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

save_Protoveratrine
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     Protoveratrine
   _Entity.Entry_ID                         bmse000853
   _Entity.ID                               1
   _Entity.Name                             Protoveratrine
   _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   bmse000853   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      bmse000853
   _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   $Protoveratrine   'not applicable'   bmse000853   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      bmse000853
   _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   $Protoveratrine   'chemical synthesis'   bmse000853   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                     bmse000853
   _Chem_comp.ID                           1
   _Chem_comp.Name                         Protoveratrine
   _Chem_comp.Type                         non-polymer
   _Chem_comp.BMRB_code                    bmse000853
   _Chem_comp.InChI_code                   InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     no
   _Chem_comp.Formula                      'C41 H63 N O14'
   _Chem_comp.Formula_weight               793.93722
   _Chem_comp.Formula_mono_iso_wt_nat      793.4248557369
   _Chem_comp.Formula_mono_iso_wt_13C      834.5624040867
   _Chem_comp.Formula_mono_iso_wt_15N      794.4218906301
   _Chem_comp.Formula_mono_iso_wt_13C_15N  835.5594389799
   _Chem_comp.Image_file_name              bmse000853.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000853.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

     'Protoveratrine A'                                                                                                                                                              synonym   bmse000853   1    
     Protoveratrin                                                                                                                                                                   synonym   bmse000853   1    
     Protoveratrine                                                                                                                                                                  synonym   bmse000853   1    
     Protalba                                                                                                                                                                        synonym   bmse000853   1    
     Puroverine                                                                                                                                                                      synonym   bmse000853   1    
     'Protofecaterine A'                                                                                                                                                             synonym   bmse000853   1    
     
;
Cevane-3,4,6,7,14,15,16,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(2-hydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(S),4alpha,6alpha,7alpha,15alpha(R),16beta)- (9CI)
;
synonym   bmse000853   1    
     
;
(3beta(S),4alpha,6alpha,7alpha,15alpha(R),16beta)-4,9-Epoxycevane-3,4,6,7,14,15,16,20-octol 6,7-diacetate 3-(2-hydroxy-2-methylbutyrate) 15-(2-methylbutyrate)
;
            synonym   bmse000853   1    
     
;
Cevane-3-beta,4-beta,6-alpha,7-alpha,14,15-alpha-16-beta,20-octol, 4,9-epoxy-, 6,7-diacetate 3-((+)-2-hydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate)
;
                 synonym   bmse000853   1    
     
;
Cevane-3beta,4beta,6alpha,7alpha,14,15alpha,16beta,20-octol, 4,9-epoxy-, 6,7-diacetate 3-((+)-2-hydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate) (8CI)
;
                 synonym   bmse000853   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/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1
;
INCHI   na       na      bmse000853   1    
     InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1    INCHI   ALATIS   3.003   bmse000853   1    

   stop_

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

     Canonical   
;
CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O
;
                                                                             bmse000853   1    
     Isomeric    
;
CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O
;
bmse000853   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

     O56    O   4.8406    0.1661    1     bmse000853   1    
     O50    O   5.9059    2.3951    2     bmse000853   1    
     O53    O   4.2041    1.9477    3     bmse000853   1    
     O51    O   3.1745    -1.2922   4     bmse000853   1    
     O52    O   3.3982    0.6252    5     bmse000853   1    
     O55    O   5.9059    3.3951    6     bmse000853   1    
     O54    O   4.0300    -3.0928   7     bmse000853   1    
     O45    O   7.6379    4.3951    8     bmse000853   1    
     O49    O   9.8878    4.3016    9     bmse000853   1    
     O44    O   5.2371    3.3380    10    bmse000853   1    
     O43    O   3.5844    2.3473    11    bmse000853   1    
     O46    O   6.7719    4.8951    12    bmse000853   1    
     O47    O   5.4361    -4.1042   13    bmse000853   1    
     O48    O   3.2732    -5.6280   14    bmse000853   1    
     N42    N   10.3039   1.8743    15    bmse000853   1    
     C39    C   6.4400    0.3203    16    bmse000853   1    
     C36    C   5.8451    -0.5272   17    bmse000853   1    
     C32    C   6.0349    1.2281    18    bmse000853   1    
     C40    C   6.7719    1.8951    19    bmse000853   1    
     C24    C   7.6379    1.3951    20    bmse000853   1    
     C31    C   4.8144    -0.4278   21    bmse000853   1    
     C16    C   7.4287    0.4233    22    bmse000853   1    
     C41    C   4.1745    -1.2961   23    bmse000853   1    
     C30    C   5.0068    1.3513    24    bmse000853   1    
     C23    C   8.5039    1.8951    25    bmse000853   1    
     C29    C   4.3924    0.5177    26    bmse000853   1    
     C15    C   6.3073    -1.5018   27    bmse000853   1    
     C33    C   6.7719    2.8951    28    bmse000853   1    
     C27    C   8.5039    2.8951    29    bmse000853   1    
     C26    C   4.6140    -2.2810   30    bmse000853   1    
     C28    C   7.6379    3.3951    31    bmse000853   1    
     C7     C   6.8405    -0.6232   32    bmse000853   1    
     C14    C   5.6876    -2.3845   33    bmse000853   1    
     C38    C   9.3979    3.4298    34    bmse000853   1    
     C18    C   9.3979    1.3605    35    bmse000853   1    
     C25    C   10.3039   2.9160    36    bmse000853   1    
     C9     C   8.8879    4.2900    37    bmse000853   1    
     C13    C   11.2351   3.4729    38    bmse000853   1    
     C17    C   11.2351   1.3174    39    bmse000853   1    
     C19    C   12.1789   1.8526    40    bmse000853   1    
     C12    C   12.1789   2.9376    41    bmse000853   1    
     C22    C   4.3192    2.9410    42    bmse000853   1    
     C21    C   2.9942    1.5400    43    bmse000853   1    
     C34    C   5.9059    4.3951    44    bmse000853   1    
     C35    C   4.4411    -4.0044   45    bmse000853   1    
     C3     C   13.0430   1.3493    46    bmse000853   1    
     C20    C   5.0398    4.8951    47    bmse000853   1    
     C6     C   3.5166    3.5374    48    bmse000853   1    
     C5     C   2.0000    1.6475    49    bmse000853   1    
     C37    C   3.8571    -4.8162   50    bmse000853   1    
     C10    C   5.0398    5.8951    51    bmse000853   1    
     C4     C   4.1738    4.3951    52    bmse000853   1    
     C11    C   4.6689    -5.4001   53    bmse000853   1    
     C8     C   3.0454    -4.2322   54    bmse000853   1    
     C1     C   4.1738    6.3951    55    bmse000853   1    
     C2     C   4.5691    -6.3951   56    bmse000853   1    
     H113   H   5.4439    1.8390    57    bmse000853   1    
     H105   H   8.3249    0.8946    58    bmse000853   1    
     H112   H   3.9683    -0.3462   59    bmse000853   1    
     H96    H   7.4278    -0.1967   60    bmse000853   1    
     H97    H   8.0452    0.3573    61    bmse000853   1    
     H111   H   5.2362    1.9272    62    bmse000853   1    
     H104   H   8.4974    1.0452    63    bmse000853   1    
     H110   H   4.0274    0.0165    64    bmse000853   1    
     H94    H   6.7463    -1.9395   65    bmse000853   1    
     H95    H   6.8137    -1.1441   66    bmse000853   1    
     H114   H   6.7719    3.5151    67    bmse000853   1    
     H108   H   8.4974    3.7451    68    bmse000853   1    
     H107   H   4.8700    -2.8457   69    bmse000853   1    
     H109   H   8.1748    3.7051    70    bmse000853   1    
     H76    H   6.7809    -1.2404   71    bmse000853   1    
     H77    H   7.4576    -0.6828   72    bmse000853   1    
     H75    H   6.9000    -0.0061   73    bmse000853   1    
     H92    H   5.5234    -2.9824   74    bmse000853   1    
     H93    H   6.2485    -2.6487   75    bmse000853   1    
     H100   H   8.9933    0.8907    76    bmse000853   1    
     H101   H   9.7915    0.8815    77    bmse000853   1    
     H118   H   5.2859    2.3952    78    bmse000853   1    
     H106   H   10.2941   3.7659    79    bmse000853   1    
     H119   H   2.8624    -1.8279   80    bmse000853   1    
     H81    H   9.4212    4.6062    81    bmse000853   1    
     H83    H   8.5717    4.8233    82    bmse000853   1    
     H82    H   8.3546    3.9738    83    bmse000853   1    
     H90    H   11.6287   3.9519    84    bmse000853   1    
     H91    H   10.8305   3.9427    85    bmse000853   1    
     H98    H   10.8305   0.8476    86    bmse000853   1    
     H99    H   11.6287   0.8384    87    bmse000853   1    
     H115   H   8.1748    4.7051    88    bmse000853   1    
     H117   H   9.5716    4.8349    89    bmse000853   1    
     H102   H   12.1753   1.2327    90    bmse000853   1    
     H88    H   12.7897   2.8316    91    bmse000853   1    
     H89    H   12.3879   3.5213    92    bmse000853   1    
     H65    H   12.7309   0.8136    93    bmse000853   1    
     H64    H   13.5787   1.0372    94    bmse000853   1    
     H63    H   13.3550   1.8850    95    bmse000853   1    
     H103   H   4.5029    5.2051    96    bmse000853   1    
     H73    H   3.8863    4.0351    97    bmse000853   1    
     H74    H   3.0189    3.9072    98    bmse000853   1    
     H72    H   3.1468    3.0398    99    bmse000853   1    
     H69    H   2.0666    2.2639    100   bmse000853   1    
     H70    H   1.3836    1.7142    101   bmse000853   1    
     H71    H   1.9334    1.0311    102   bmse000853   1    
     H84    H   5.6504    5.7875    103   bmse000853   1    
     H85    H   5.2519    6.4778    104   bmse000853   1    
     H66    H   3.8638    4.9321    105   bmse000853   1    
     H67    H   3.6369    4.0851    106   bmse000853   1    
     H68    H   4.4838    3.8582    107   bmse000853   1    
     H86    H   5.2657    -5.5682   108   bmse000853   1    
     H87    H   4.9381    -4.8416   109   bmse000853   1    
     H78    H   3.4074    -3.7289   110   bmse000853   1    
     H79    H   2.5420    -3.8702   111   bmse000853   1    
     H80    H   2.6833    -4.7355   112   bmse000853   1    
     H116   H   3.5280    -6.1932   113   bmse000853   1    
     H57    H   4.4838    6.9321    114   bmse000853   1    
     H58    H   3.6369    6.7051    115   bmse000853   1    
     H59    H   3.8638    5.8582    116   bmse000853   1    
     H60    H   3.9522    -6.3332   117   bmse000853   1    
     H61    H   4.5072    -7.0120   118   bmse000853   1    
     H62    H   5.1860    -6.4570   119   bmse000853   1    

   stop_

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

     O56    O1     BMRB     bmse000853   1    
     O50    O2     BMRB     bmse000853   1    
     O53    O3     BMRB     bmse000853   1    
     O51    O4     BMRB     bmse000853   1    
     O52    O5     BMRB     bmse000853   1    
     O55    O6     BMRB     bmse000853   1    
     O54    O7     BMRB     bmse000853   1    
     O45    O8     BMRB     bmse000853   1    
     O49    O9     BMRB     bmse000853   1    
     O44    O10    BMRB     bmse000853   1    
     O43    O11    BMRB     bmse000853   1    
     O46    O12    BMRB     bmse000853   1    
     O47    O13    BMRB     bmse000853   1    
     O48    O14    BMRB     bmse000853   1    
     N42    N15    BMRB     bmse000853   1    
     C39    C16    BMRB     bmse000853   1    
     C36    C17    BMRB     bmse000853   1    
     C32    C18    BMRB     bmse000853   1    
     C40    C19    BMRB     bmse000853   1    
     C24    C20    BMRB     bmse000853   1    
     C31    C21    BMRB     bmse000853   1    
     C16    C22    BMRB     bmse000853   1    
     C41    C23    BMRB     bmse000853   1    
     C30    C24    BMRB     bmse000853   1    
     C23    C25    BMRB     bmse000853   1    
     C29    C26    BMRB     bmse000853   1    
     C15    C27    BMRB     bmse000853   1    
     C33    C28    BMRB     bmse000853   1    
     C27    C29    BMRB     bmse000853   1    
     C26    C30    BMRB     bmse000853   1    
     C28    C31    BMRB     bmse000853   1    
     C7     C32    BMRB     bmse000853   1    
     C14    C33    BMRB     bmse000853   1    
     C38    C34    BMRB     bmse000853   1    
     C18    C35    BMRB     bmse000853   1    
     C25    C36    BMRB     bmse000853   1    
     C9     C37    BMRB     bmse000853   1    
     C13    C38    BMRB     bmse000853   1    
     C17    C39    BMRB     bmse000853   1    
     C19    C40    BMRB     bmse000853   1    
     C12    C41    BMRB     bmse000853   1    
     C22    C42    BMRB     bmse000853   1    
     C21    C43    BMRB     bmse000853   1    
     C34    C44    BMRB     bmse000853   1    
     C35    C45    BMRB     bmse000853   1    
     C3     C46    BMRB     bmse000853   1    
     C20    C47    BMRB     bmse000853   1    
     C6     C48    BMRB     bmse000853   1    
     C5     C49    BMRB     bmse000853   1    
     C37    C50    BMRB     bmse000853   1    
     C10    C51    BMRB     bmse000853   1    
     C4     C52    BMRB     bmse000853   1    
     C11    C53    BMRB     bmse000853   1    
     C8     C54    BMRB     bmse000853   1    
     C1     C55    BMRB     bmse000853   1    
     C2     C56    BMRB     bmse000853   1    
     H113   H57    BMRB     bmse000853   1    
     H105   H58    BMRB     bmse000853   1    
     H112   H59    BMRB     bmse000853   1    
     H96    H60    BMRB     bmse000853   1    
     H97    H61    BMRB     bmse000853   1    
     H111   H62    BMRB     bmse000853   1    
     H104   H63    BMRB     bmse000853   1    
     H110   H64    BMRB     bmse000853   1    
     H94    H65    BMRB     bmse000853   1    
     H95    H66    BMRB     bmse000853   1    
     H114   H67    BMRB     bmse000853   1    
     H108   H68    BMRB     bmse000853   1    
     H107   H69    BMRB     bmse000853   1    
     H109   H70    BMRB     bmse000853   1    
     H76    H71    BMRB     bmse000853   1    
     H77    H72    BMRB     bmse000853   1    
     H75    H73    BMRB     bmse000853   1    
     H92    H74    BMRB     bmse000853   1    
     H93    H75    BMRB     bmse000853   1    
     H100   H76    BMRB     bmse000853   1    
     H101   H77    BMRB     bmse000853   1    
     H118   H78    BMRB     bmse000853   1    
     H106   H79    BMRB     bmse000853   1    
     H119   H80    BMRB     bmse000853   1    
     H81    H81    BMRB     bmse000853   1    
     H83    H82    BMRB     bmse000853   1    
     H82    H83    BMRB     bmse000853   1    
     H90    H84    BMRB     bmse000853   1    
     H91    H85    BMRB     bmse000853   1    
     H98    H86    BMRB     bmse000853   1    
     H99    H87    BMRB     bmse000853   1    
     H115   H88    BMRB     bmse000853   1    
     H117   H89    BMRB     bmse000853   1    
     H102   H90    BMRB     bmse000853   1    
     H88    H91    BMRB     bmse000853   1    
     H89    H92    BMRB     bmse000853   1    
     H65    H93    BMRB     bmse000853   1    
     H64    H94    BMRB     bmse000853   1    
     H63    H95    BMRB     bmse000853   1    
     H103   H96    BMRB     bmse000853   1    
     H73    H97    BMRB     bmse000853   1    
     H74    H98    BMRB     bmse000853   1    
     H72    H99    BMRB     bmse000853   1    
     H69    H100   BMRB     bmse000853   1    
     H70    H101   BMRB     bmse000853   1    
     H71    H102   BMRB     bmse000853   1    
     H84    H103   BMRB     bmse000853   1    
     H85    H104   BMRB     bmse000853   1    
     H66    H105   BMRB     bmse000853   1    
     H67    H106   BMRB     bmse000853   1    
     H68    H107   BMRB     bmse000853   1    
     H86    H108   BMRB     bmse000853   1    
     H87    H109   BMRB     bmse000853   1    
     H78    H110   BMRB     bmse000853   1    
     H79    H111   BMRB     bmse000853   1    
     H80    H112   BMRB     bmse000853   1    
     H116   H113   BMRB     bmse000853   1    
     H57    H114   BMRB     bmse000853   1    
     H58    H115   BMRB     bmse000853   1    
     H59    H116   BMRB     bmse000853   1    
     H60    H117   BMRB     bmse000853   1    
     H61    H118   BMRB     bmse000853   1    
     H62    H119   BMRB     bmse000853   1    
     O56    O56    ALATIS   bmse000853   1    
     O50    O50    ALATIS   bmse000853   1    
     O53    O53    ALATIS   bmse000853   1    
     O51    O51    ALATIS   bmse000853   1    
     O52    O52    ALATIS   bmse000853   1    
     O55    O55    ALATIS   bmse000853   1    
     O54    O54    ALATIS   bmse000853   1    
     O45    O45    ALATIS   bmse000853   1    
     O49    O49    ALATIS   bmse000853   1    
     O44    O44    ALATIS   bmse000853   1    
     O43    O43    ALATIS   bmse000853   1    
     O46    O46    ALATIS   bmse000853   1    
     O47    O47    ALATIS   bmse000853   1    
     O48    O48    ALATIS   bmse000853   1    
     N42    N42    ALATIS   bmse000853   1    
     C39    C39    ALATIS   bmse000853   1    
     C36    C36    ALATIS   bmse000853   1    
     C32    C32    ALATIS   bmse000853   1    
     C40    C40    ALATIS   bmse000853   1    
     C24    C24    ALATIS   bmse000853   1    
     C31    C31    ALATIS   bmse000853   1    
     C16    C16    ALATIS   bmse000853   1    
     C41    C41    ALATIS   bmse000853   1    
     C30    C30    ALATIS   bmse000853   1    
     C23    C23    ALATIS   bmse000853   1    
     C29    C29    ALATIS   bmse000853   1    
     C15    C15    ALATIS   bmse000853   1    
     C33    C33    ALATIS   bmse000853   1    
     C27    C27    ALATIS   bmse000853   1    
     C26    C26    ALATIS   bmse000853   1    
     C28    C28    ALATIS   bmse000853   1    
     C7     C7     ALATIS   bmse000853   1    
     C14    C14    ALATIS   bmse000853   1    
     C38    C38    ALATIS   bmse000853   1    
     C18    C18    ALATIS   bmse000853   1    
     C25    C25    ALATIS   bmse000853   1    
     C9     C9     ALATIS   bmse000853   1    
     C13    C13    ALATIS   bmse000853   1    
     C17    C17    ALATIS   bmse000853   1    
     C19    C19    ALATIS   bmse000853   1    
     C12    C12    ALATIS   bmse000853   1    
     C22    C22    ALATIS   bmse000853   1    
     C21    C21    ALATIS   bmse000853   1    
     C34    C34    ALATIS   bmse000853   1    
     C35    C35    ALATIS   bmse000853   1    
     C3     C3     ALATIS   bmse000853   1    
     C20    C20    ALATIS   bmse000853   1    
     C6     C6     ALATIS   bmse000853   1    
     C5     C5     ALATIS   bmse000853   1    
     C37    C37    ALATIS   bmse000853   1    
     C10    C10    ALATIS   bmse000853   1    
     C4     C4     ALATIS   bmse000853   1    
     C11    C11    ALATIS   bmse000853   1    
     C8     C8     ALATIS   bmse000853   1    
     C1     C1     ALATIS   bmse000853   1    
     C2     C2     ALATIS   bmse000853   1    
     H113   H113   ALATIS   bmse000853   1    
     H105   H105   ALATIS   bmse000853   1    
     H112   H112   ALATIS   bmse000853   1    
     H96    H96    ALATIS   bmse000853   1    
     H97    H97    ALATIS   bmse000853   1    
     H111   H111   ALATIS   bmse000853   1    
     H104   H104   ALATIS   bmse000853   1    
     H110   H110   ALATIS   bmse000853   1    
     H94    H94    ALATIS   bmse000853   1    
     H95    H95    ALATIS   bmse000853   1    
     H114   H114   ALATIS   bmse000853   1    
     H108   H108   ALATIS   bmse000853   1    
     H107   H107   ALATIS   bmse000853   1    
     H109   H109   ALATIS   bmse000853   1    
     H76    H76    ALATIS   bmse000853   1    
     H77    H77    ALATIS   bmse000853   1    
     H75    H75    ALATIS   bmse000853   1    
     H92    H92    ALATIS   bmse000853   1    
     H93    H93    ALATIS   bmse000853   1    
     H100   H100   ALATIS   bmse000853   1    
     H101   H101   ALATIS   bmse000853   1    
     H118   H118   ALATIS   bmse000853   1    
     H106   H106   ALATIS   bmse000853   1    
     H119   H119   ALATIS   bmse000853   1    
     H81    H81    ALATIS   bmse000853   1    
     H83    H83    ALATIS   bmse000853   1    
     H82    H82    ALATIS   bmse000853   1    
     H90    H90    ALATIS   bmse000853   1    
     H91    H91    ALATIS   bmse000853   1    
     H98    H98    ALATIS   bmse000853   1    
     H99    H99    ALATIS   bmse000853   1    
     H115   H115   ALATIS   bmse000853   1    
     H117   H117   ALATIS   bmse000853   1    
     H102   H102   ALATIS   bmse000853   1    
     H88    H88    ALATIS   bmse000853   1    
     H89    H89    ALATIS   bmse000853   1    
     H65    H65    ALATIS   bmse000853   1    
     H64    H64    ALATIS   bmse000853   1    
     H63    H63    ALATIS   bmse000853   1    
     H103   H103   ALATIS   bmse000853   1    
     H73    H73    ALATIS   bmse000853   1    
     H74    H74    ALATIS   bmse000853   1    
     H72    H72    ALATIS   bmse000853   1    
     H69    H69    ALATIS   bmse000853   1    
     H70    H70    ALATIS   bmse000853   1    
     H71    H71    ALATIS   bmse000853   1    
     H84    H84    ALATIS   bmse000853   1    
     H85    H85    ALATIS   bmse000853   1    
     H66    H66    ALATIS   bmse000853   1    
     H67    H67    ALATIS   bmse000853   1    
     H68    H68    ALATIS   bmse000853   1    
     H86    H86    ALATIS   bmse000853   1    
     H87    H87    ALATIS   bmse000853   1    
     H78    H78    ALATIS   bmse000853   1    
     H79    H79    ALATIS   bmse000853   1    
     H80    H80    ALATIS   bmse000853   1    
     H116   H116   ALATIS   bmse000853   1    
     H57    H57    ALATIS   bmse000853   1    
     H58    H58    ALATIS   bmse000853   1    
     H59    H59    ALATIS   bmse000853   1    
     H60    H60    ALATIS   bmse000853   1    
     H61    H61    ALATIS   bmse000853   1    
     H62    H62    ALATIS   bmse000853   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   O56   C39    bmse000853   1    
     2     covalent   SING   O56   C41    bmse000853   1    
     3     covalent   SING   C40   O50    bmse000853   1    
     4     covalent   SING   O50   H118   bmse000853   1    
     5     covalent   SING   C30   O53    bmse000853   1    
     6     covalent   SING   O53   C22    bmse000853   1    
     7     covalent   SING   C41   O51    bmse000853   1    
     8     covalent   SING   O51   H119   bmse000853   1    
     9     covalent   SING   C29   O52    bmse000853   1    
     10    covalent   SING   O52   C21    bmse000853   1    
     11    covalent   SING   C33   O55    bmse000853   1    
     12    covalent   SING   O55   C34    bmse000853   1    
     13    covalent   SING   C26   O54    bmse000853   1    
     14    covalent   SING   O54   C35    bmse000853   1    
     15    covalent   SING   C28   O45    bmse000853   1    
     16    covalent   SING   O45   H115   bmse000853   1    
     17    covalent   SING   C38   O49    bmse000853   1    
     18    covalent   SING   O49   H117   bmse000853   1    
     19    covalent   DOUB   O44   C22    bmse000853   1    
     20    covalent   DOUB   O43   C21    bmse000853   1    
     21    covalent   DOUB   O46   C34    bmse000853   1    
     22    covalent   DOUB   O47   C35    bmse000853   1    
     23    covalent   SING   C37   O48    bmse000853   1    
     24    covalent   SING   O48   H116   bmse000853   1    
     25    covalent   SING   N42   C18    bmse000853   1    
     26    covalent   SING   N42   C25    bmse000853   1    
     27    covalent   SING   N42   C17    bmse000853   1    
     28    covalent   SING   C39   C36    bmse000853   1    
     29    covalent   SING   C39   C32    bmse000853   1    
     30    covalent   SING   C39   C16    bmse000853   1    
     31    covalent   SING   C36   C31    bmse000853   1    
     32    covalent   SING   C36   C15    bmse000853   1    
     33    covalent   SING   C36   C7     bmse000853   1    
     34    covalent   SING   C32   C40    bmse000853   1    
     35    covalent   SING   C32   C30    bmse000853   1    
     36    covalent   SING   C32   H113   bmse000853   1    
     37    covalent   SING   C40   C24    bmse000853   1    
     38    covalent   SING   C40   C33    bmse000853   1    
     39    covalent   SING   C24   C16    bmse000853   1    
     40    covalent   SING   C24   C23    bmse000853   1    
     41    covalent   SING   C24   H105   bmse000853   1    
     42    covalent   SING   C31   C41    bmse000853   1    
     43    covalent   SING   C31   C29    bmse000853   1    
     44    covalent   SING   C31   H112   bmse000853   1    
     45    covalent   SING   C16   H96    bmse000853   1    
     46    covalent   SING   C16   H97    bmse000853   1    
     47    covalent   SING   C41   C26    bmse000853   1    
     48    covalent   SING   C30   C29    bmse000853   1    
     49    covalent   SING   C30   H111   bmse000853   1    
     50    covalent   SING   C23   C27    bmse000853   1    
     51    covalent   SING   C23   C18    bmse000853   1    
     52    covalent   SING   C23   H104   bmse000853   1    
     53    covalent   SING   C29   H110   bmse000853   1    
     54    covalent   SING   C15   C14    bmse000853   1    
     55    covalent   SING   C15   H94    bmse000853   1    
     56    covalent   SING   C15   H95    bmse000853   1    
     57    covalent   SING   C33   C28    bmse000853   1    
     58    covalent   SING   C33   H114   bmse000853   1    
     59    covalent   SING   C27   C28    bmse000853   1    
     60    covalent   SING   C27   C38    bmse000853   1    
     61    covalent   SING   C27   H108   bmse000853   1    
     62    covalent   SING   C26   C14    bmse000853   1    
     63    covalent   SING   C26   H107   bmse000853   1    
     64    covalent   SING   C28   H109   bmse000853   1    
     65    covalent   SING   C7    H76    bmse000853   1    
     66    covalent   SING   C7    H77    bmse000853   1    
     67    covalent   SING   C7    H75    bmse000853   1    
     68    covalent   SING   C14   H92    bmse000853   1    
     69    covalent   SING   C14   H93    bmse000853   1    
     70    covalent   SING   C38   C25    bmse000853   1    
     71    covalent   SING   C38   C9     bmse000853   1    
     72    covalent   SING   C18   H100   bmse000853   1    
     73    covalent   SING   C18   H101   bmse000853   1    
     74    covalent   SING   C25   C13    bmse000853   1    
     75    covalent   SING   C25   H106   bmse000853   1    
     76    covalent   SING   C9    H81    bmse000853   1    
     77    covalent   SING   C9    H83    bmse000853   1    
     78    covalent   SING   C9    H82    bmse000853   1    
     79    covalent   SING   C13   C12    bmse000853   1    
     80    covalent   SING   C13   H90    bmse000853   1    
     81    covalent   SING   C13   H91    bmse000853   1    
     82    covalent   SING   C17   C19    bmse000853   1    
     83    covalent   SING   C17   H98    bmse000853   1    
     84    covalent   SING   C17   H99    bmse000853   1    
     85    covalent   SING   C19   C12    bmse000853   1    
     86    covalent   SING   C19   C3     bmse000853   1    
     87    covalent   SING   C19   H102   bmse000853   1    
     88    covalent   SING   C12   H88    bmse000853   1    
     89    covalent   SING   C12   H89    bmse000853   1    
     90    covalent   SING   C22   C6     bmse000853   1    
     91    covalent   SING   C21   C5     bmse000853   1    
     92    covalent   SING   C34   C20    bmse000853   1    
     93    covalent   SING   C35   C37    bmse000853   1    
     94    covalent   SING   C3    H65    bmse000853   1    
     95    covalent   SING   C3    H64    bmse000853   1    
     96    covalent   SING   C3    H63    bmse000853   1    
     97    covalent   SING   C20   C10    bmse000853   1    
     98    covalent   SING   C20   C4     bmse000853   1    
     99    covalent   SING   C20   H103   bmse000853   1    
     100   covalent   SING   C6    H73    bmse000853   1    
     101   covalent   SING   C6    H74    bmse000853   1    
     102   covalent   SING   C6    H72    bmse000853   1    
     103   covalent   SING   C5    H69    bmse000853   1    
     104   covalent   SING   C5    H70    bmse000853   1    
     105   covalent   SING   C5    H71    bmse000853   1    
     106   covalent   SING   C37   C11    bmse000853   1    
     107   covalent   SING   C37   C8     bmse000853   1    
     108   covalent   SING   C10   C1     bmse000853   1    
     109   covalent   SING   C10   H84    bmse000853   1    
     110   covalent   SING   C10   H85    bmse000853   1    
     111   covalent   SING   C4    H66    bmse000853   1    
     112   covalent   SING   C4    H67    bmse000853   1    
     113   covalent   SING   C4    H68    bmse000853   1    
     114   covalent   SING   C11   C2     bmse000853   1    
     115   covalent   SING   C11   H86    bmse000853   1    
     116   covalent   SING   C11   H87    bmse000853   1    
     117   covalent   SING   C8    H78    bmse000853   1    
     118   covalent   SING   C8    H79    bmse000853   1    
     119   covalent   SING   C8    H80    bmse000853   1    
     120   covalent   SING   C1    H57    bmse000853   1    
     121   covalent   SING   C1    H58    bmse000853   1    
     122   covalent   SING   C1    H59    bmse000853   1    
     123   covalent   SING   C2    H60    bmse000853   1    
     124   covalent   SING   C2    H61    bmse000853   1    
     125   covalent   SING   C2    H62    bmse000853   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

     yes   PubChem                          8931            cid                 Protoveratrine   'matching entry'   bmse000853   1    
     yes   CAS                              143-57-7        ?                   Protoveratrine   'matching entry'   bmse000853   1    
     yes   MMCD                             cq_07480        ?                   Protoveratrine   'matching entry'   bmse000853   1    
     yes   'MDL number'                     MFCD00135586    ?                   Protoveratrine   'matching entry'   bmse000853   1    
     no    PubChem                          152083          sid                 Protoveratrine   'matching entry'   bmse000853   1    
     no    PubChem                          12998           sid                 Protoveratrine   'matching entry'   bmse000853   1    
     no    'CAS Registry'                   143-57-7        'registry number'   Protoveratrine   'matching entry'   bmse000853   1    
     no    'CAS Registry'                   11016-42-5      'registry number'   Protoveratrine   'matching entry'   bmse000853   1    
     no    'CAS Registry'                   1360-61-8       'registry number'   Protoveratrine   'matching entry'   bmse000853   1    
     no    ChemIDplus                       000143577       ?                   Protoveratrine   'matching entry'   bmse000853   1    
     no    EINECS                           205-602-9       ?                   Protoveratrine   'matching entry'   bmse000853   1    
     no    KEGG                             C10815          'compound ID'       Protoveratrine   'matching entry'   bmse000853   1    
     no    'Beilstein Handbook Reference'   4-21-00-06845   ?                   Protoveratrine   'matching entry'   bmse000853   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   bmse000853   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000853
   _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   Protoveratrine   'natural abundance'   1   $Protoveratrine   Solute      50     mM   sigma   Protoveratrine   bmse000853   1    
     2   methanol         '100% deuterated'     ?   ?                 Solvent     100    %    ?       ?                bmse000853   1    
     3   TMS              ?                     ?   ?                 Reference   0.05   mM   ?       ?                bmse000853   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      bmse000853
   _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   bmse000853   1    
     temperature   298   K    bmse000853   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000853
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       3.1

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000853   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000853   1    
     Processing        bmse000853   1    
     'Data analysis'   bmse000853   1    
     'Peak picking'    bmse000853   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        bmse000853
   _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      bmse000853
   _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   bmse000853   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000853   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000853   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000853   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000853   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000853   1    
     7   '2D [1H,13C]-HMBC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000853   1    
     8   '2D [1H,1H]-COSY'    yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000853   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'   bmse000853   1    
     1   00.png        image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000853   1    
     1   01.png        image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000853   1    
     1   02.png        image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000853   1    
     1   03.png        image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000853   1    
     2   HH_TOCSY      text/directory   nmr/set01/                      'NMR experiment directory'   bmse000853   1    
     2   00.png        image/png        nmr/set01/spectra/HH_TOCSY      'Spectral image'             bmse000853   1    
     2   01.png        image/png        nmr/set01/spectra/HH_TOCSY      'Spectral image'             bmse000853   1    
     3   13C           text/directory   nmr/set01/                      'NMR experiment directory'   bmse000853   1    
     3   00.png        image/png        nmr/set01/spectra/13C           'Spectral image'             bmse000853   1    
     3   01.png        image/png        nmr/set01/spectra/13C           'Spectral image'             bmse000853   1    
     3   02.png        image/png        nmr/set01/spectra/13C           'Spectral image'             bmse000853   1    
     3   03.png        image/png        nmr/set01/spectra/13C           'Spectral image'             bmse000853   1    
     4   DEPT_90       text/directory   nmr/set01/                      'NMR experiment directory'   bmse000853   1    
     4   00.png        image/png        nmr/set01/spectra/DEPT_90       'Spectral image'             bmse000853   1    
     4   01.png        image/png        nmr/set01/spectra/DEPT_90       'Spectral image'             bmse000853   1    
     5   DEPT_135      text/directory   nmr/set01/                      'NMR experiment directory'   bmse000853   1    
     5   00.png        image/png        nmr/set01/spectra/DEPT_135      'Spectral image'             bmse000853   1    
     5   01.png        image/png        nmr/set01/spectra/DEPT_135      'Spectral image'             bmse000853   1    
     5   02.png        image/png        nmr/set01/spectra/DEPT_135      'Spectral image'             bmse000853   1    
     6   1H_13C_HSQC   text/directory   nmr/set01/                      'NMR experiment directory'   bmse000853   1    
     6   00.png        image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse000853   1    
     6   01.png        image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse000853   1    
     7   1H_13C_HMBC   text/directory   nmr/set01/                      'NMR experiment directory'   bmse000853   1    
     7   00.png        image/png        nmr/set01/spectra/1H_13C_HMBC   'Spectral image'             bmse000853   1    
     7   01.png        image/png        nmr/set01/spectra/1H_13C_HMBC   'Spectral image'             bmse000853   1    
     8   HH_COSY       text/directory   nmr/set01/                      'NMR experiment directory'   bmse000853   1    
     8   00.png        image/png        nmr/set01/spectra/HH_COSY       'Spectral image'             bmse000853   1    
     8   01.png        image/png        nmr/set01/spectra/HH_COSY       'Spectral image'             bmse000853   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      bmse000853
   _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   bmse000853   1    
     C   13   TMS   'methyl carbons'   ppm   0.00   internal   direct   1.000000000   bmse000853   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                       bmse000853
   _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   bmse000853   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   bmse000853   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000853   1    
     2    bmse000853   1    
     3    bmse000853   1    
     4    bmse000853   1    
     5    bmse000853   1    
     6    bmse000853   1    
     7    bmse000853   1    
     8    bmse000853   1    
     9    bmse000853   1    
     10   bmse000853   1    
     11   bmse000853   1    
     12   bmse000853   1    
     13   bmse000853   1    
     14   bmse000853   1    
     15   bmse000853   1    
     16   bmse000853   1    
     17   bmse000853   1    
     18   bmse000853   1    
     19   bmse000853   1    
     20   bmse000853   1    
     21   bmse000853   1    
     22   bmse000853   1    
     23   bmse000853   1    
     24   bmse000853   1    
     25   bmse000853   1    
     26   bmse000853   1    
     27   bmse000853   1    
     28   bmse000853   1    
     29   bmse000853   1    
     30   bmse000853   1    
     31   bmse000853   1    
     32   bmse000853   1    
     33   bmse000853   1    
     34   bmse000853   1    
     35   bmse000853   1    
     36   bmse000853   1    
     37   bmse000853   1    
     38   bmse000853   1    
     39   bmse000853   1    
     40   bmse000853   1    
     41   bmse000853   1    
     42   bmse000853   1    
     43   bmse000853   1    
     44   bmse000853   1    
     45   bmse000853   1    
     46   bmse000853   1    
     47   bmse000853   1    
     48   bmse000853   1    
     49   bmse000853   1    
     50   bmse000853   1    
     51   bmse000853   1    
     52   bmse000853   1    
     53   bmse000853   1    
     54   bmse000853   1    
     55   bmse000853   1    
     56   bmse000853   1    
     57   bmse000853   1    
     58   bmse000853   1    
     59   bmse000853   1    
     60   bmse000853   1    
     61   bmse000853   1    
     62   bmse000853   1    
     63   bmse000853   1    
     64   bmse000853   1    
     65   bmse000853   1    
     66   bmse000853   1    
     67   bmse000853   1    
     68   bmse000853   1    
     69   bmse000853   1    
     70   bmse000853   1    
     71   bmse000853   1    
     72   bmse000853   1    
     73   bmse000853   1    
     74   bmse000853   1    
     75   bmse000853   1    
     76   bmse000853   1    
     77   bmse000853   1    
     78   bmse000853   1    
     79   bmse000853   1    
     80   bmse000853   1    
     81   bmse000853   1    
     82   bmse000853   1    
     83   bmse000853   1    
     84   bmse000853   1    
     85   bmse000853   1    
     86   bmse000853   1    
     87   bmse000853   1    
     88   bmse000853   1    
     89   bmse000853   1    
     90   bmse000853   1    
     91   bmse000853   1    
     92   bmse000853   1    
     93   bmse000853   1    

   stop_

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

     1    1.33    Height   bmse000853   1    
     2    2.17    Height   bmse000853   1    
     3    1.21    Height   bmse000853   1    
     4    0.70    Height   bmse000853   1    
     5    1.28    Height   bmse000853   1    
     6    1.39    Height   bmse000853   1    
     7    0.88    Height   bmse000853   1    
     8    3.04    Height   bmse000853   1    
     9    2.58    Height   bmse000853   1    
     10   0.91    Height   bmse000853   1    
     11   0.84    Height   bmse000853   1    
     12   2.34    Height   bmse000853   1    
     13   2.49    Height   bmse000853   1    
     14   2.17    Height   bmse000853   1    
     15   4.96    Height   bmse000853   1    
     16   2.55    Height   bmse000853   1    
     17   0.45    Height   bmse000853   1    
     18   2.43    Height   bmse000853   1    
     19   0.47    Height   bmse000853   1    
     20   0.61    Height   bmse000853   1    
     21   0.67    Height   bmse000853   1    
     22   0.46    Height   bmse000853   1    
     23   1.92    Height   bmse000853   1    
     24   0.49    Height   bmse000853   1    
     25   2.38    Height   bmse000853   1    
     26   2.39    Height   bmse000853   1    
     27   1.20    Height   bmse000853   1    
     28   1.79    Height   bmse000853   1    
     29   1.21    Height   bmse000853   1    
     30   1.02    Height   bmse000853   1    
     31   1.24    Height   bmse000853   1    
     32   1.13    Height   bmse000853   1    
     33   1.12    Height   bmse000853   1    
     34   1.37    Height   bmse000853   1    
     35   1.48    Height   bmse000853   1    
     36   1.39    Height   bmse000853   1    
     37   2.22    Height   bmse000853   1    
     38   1.34    Height   bmse000853   1    
     39   1.00    Height   bmse000853   1    
     40   1.22    Height   bmse000853   1    
     41   1.40    Height   bmse000853   1    
     42   1.40    Height   bmse000853   1    
     43   0.80    Height   bmse000853   1    
     44   1.57    Height   bmse000853   1    
     45   2.10    Height   bmse000853   1    
     46   1.91    Height   bmse000853   1    
     47   0.95    Height   bmse000853   1    
     48   0.80    Height   bmse000853   1    
     49   14.66   Height   bmse000853   1    
     50   7.28    Height   bmse000853   1    
     51   8.09    Height   bmse000853   1    
     52   1.04    Height   bmse000853   1    
     53   1.79    Height   bmse000853   1    
     54   2.34    Height   bmse000853   1    
     55   2.07    Height   bmse000853   1    
     56   3.54    Height   bmse000853   1    
     57   1.94    Height   bmse000853   1    
     58   1.77    Height   bmse000853   1    
     59   1.85    Height   bmse000853   1    
     60   2.26    Height   bmse000853   1    
     61   1.95    Height   bmse000853   1    
     62   2.58    Height   bmse000853   1    
     63   3.68    Height   bmse000853   1    
     64   2.77    Height   bmse000853   1    
     65   3.07    Height   bmse000853   1    
     66   3.05    Height   bmse000853   1    
     67   1.40    Height   bmse000853   1    
     68   1.71    Height   bmse000853   1    
     69   1.51    Height   bmse000853   1    
     70   2.15    Height   bmse000853   1    
     71   1.90    Height   bmse000853   1    
     72   1.39    Height   bmse000853   1    
     73   1.17    Height   bmse000853   1    
     74   1.22    Height   bmse000853   1    
     75   1.40    Height   bmse000853   1    
     76   7.05    Height   bmse000853   1    
     77   7.25    Height   bmse000853   1    
     78   0.83    Height   bmse000853   1    
     79   1.11    Height   bmse000853   1    
     80   1.94    Height   bmse000853   1    
     81   1.60    Height   bmse000853   1    
     82   15.00   Height   bmse000853   1    
     83   3.85    Height   bmse000853   1    
     84   10.88   Height   bmse000853   1    
     85   9.73    Height   bmse000853   1    
     86   8.28    Height   bmse000853   1    
     87   7.46    Height   bmse000853   1    
     88   7.16    Height   bmse000853   1    
     89   4.49    Height   bmse000853   1    
     90   9.69    Height   bmse000853   1    
     91   5.76    Height   bmse000853   1    
     92   5.79    Height   bmse000853   1    
     93   1.92    Height   bmse000853   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   6.0325   bmse000853   1    
     2    1   6.0216   bmse000853   1    
     3    1   6.0106   bmse000853   1    
     4    1   5.6263   bmse000853   1    
     5    1   5.6176   bmse000853   1    
     6    1   5.6088   bmse000853   1    
     7    1   5.6000   bmse000853   1    
     8    1   5.1482   bmse000853   1    
     9    1   5.1418   bmse000853   1    
     10   1   5.1180   bmse000853   1    
     11   1   5.1096   bmse000853   1    
     12   1   4.3611   bmse000853   1    
     13   1   4.2974   bmse000853   1    
     14   1   4.2516   bmse000853   1    
     15   1   4.1978   bmse000853   1    
     16   1   3.8466   bmse000853   1    
     17   1   3.8347   bmse000853   1    
     18   1   3.8000   bmse000853   1    
     19   1   3.7566   bmse000853   1    
     20   1   3.7480   bmse000853   1    
     21   1   3.7431   bmse000853   1    
     22   1   3.7287   bmse000853   1    
     23   1   3.4654   bmse000853   1    
     24   1   3.3005   bmse000853   1    
     25   1   3.2792   bmse000853   1    
     26   1   3.2461   bmse000853   1    
     27   1   3.0787   bmse000853   1    
     28   1   3.0704   bmse000853   1    
     29   1   3.0616   bmse000853   1    
     30   1   2.7130   bmse000853   1    
     31   1   2.7063   bmse000853   1    
     32   1   2.6904   bmse000853   1    
     33   1   2.6835   bmse000853   1    
     34   1   2.6699   bmse000853   1    
     35   1   2.6473   bmse000853   1    
     36   1   2.4574   bmse000853   1    
     37   1   2.4505   bmse000853   1    
     38   1   2.4436   bmse000853   1    
     39   1   2.3954   bmse000853   1    
     40   1   2.3803   bmse000853   1    
     41   1   2.3694   bmse000853   1    
     42   1   2.3556   bmse000853   1    
     43   1   2.3417   bmse000853   1    
     44   1   2.3088   bmse000853   1    
     45   1   2.3025   bmse000853   1    
     46   1   2.2870   bmse000853   1    
     47   1   2.2717   bmse000853   1    
     48   1   2.2674   bmse000853   1    
     49   1   2.1776   bmse000853   1    
     50   1   2.0286   bmse000853   1    
     51   1   2.0074   bmse000853   1    
     52   1   1.8706   bmse000853   1    
     53   1   1.8481   bmse000853   1    
     54   1   1.8344   bmse000853   1    
     55   1   1.7657   bmse000853   1    
     56   1   1.7437   bmse000853   1    
     57   1   1.7233   bmse000853   1    
     58   1   1.7098   bmse000853   1    
     59   1   1.6955   bmse000853   1    
     60   1   1.6821   bmse000853   1    
     61   1   1.6770   bmse000853   1    
     62   1   1.6609   bmse000853   1    
     63   1   1.6470   bmse000853   1    
     64   1   1.6345   bmse000853   1    
     65   1   1.6184   bmse000853   1    
     66   1   1.6154   bmse000853   1    
     67   1   1.5896   bmse000853   1    
     68   1   1.5510   bmse000853   1    
     69   1   1.5402   bmse000853   1    
     70   1   1.5300   bmse000853   1    
     71   1   1.5216   bmse000853   1    
     72   1   1.5062   bmse000853   1    
     73   1   1.4797   bmse000853   1    
     74   1   1.4658   bmse000853   1    
     75   1   1.4520   bmse000853   1    
     76   1   1.4297   bmse000853   1    
     77   1   1.3999   bmse000853   1    
     78   1   1.3586   bmse000853   1    
     79   1   1.3382   bmse000853   1    
     80   1   1.2979   bmse000853   1    
     81   1   1.2739   bmse000853   1    
     82   1   1.1916   bmse000853   1    
     83   1   1.1757   bmse000853   1    
     84   1   1.1399   bmse000853   1    
     85   1   1.1326   bmse000853   1    
     86   1   1.1185   bmse000853   1    
     87   1   1.0947   bmse000853   1    
     88   1   1.0806   bmse000853   1    
     89   1   0.9126   bmse000853   1    
     90   1   0.8979   bmse000853   1    
     91   1   0.8850   bmse000853   1    
     92   1   0.8838   bmse000853   1    
     93   1   0.8712   bmse000853   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                       bmse000853
   _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   bmse000853   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   bmse000853   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000853   2    
     2    bmse000853   2    
     3    bmse000853   2    
     4    bmse000853   2    
     5    bmse000853   2    
     6    bmse000853   2    
     7    bmse000853   2    
     8    bmse000853   2    
     9    bmse000853   2    
     10   bmse000853   2    
     11   bmse000853   2    
     12   bmse000853   2    
     13   bmse000853   2    
     14   bmse000853   2    
     15   bmse000853   2    
     16   bmse000853   2    
     17   bmse000853   2    
     18   bmse000853   2    
     19   bmse000853   2    
     20   bmse000853   2    
     21   bmse000853   2    
     22   bmse000853   2    
     23   bmse000853   2    
     24   bmse000853   2    
     25   bmse000853   2    
     26   bmse000853   2    
     27   bmse000853   2    
     28   bmse000853   2    
     29   bmse000853   2    
     30   bmse000853   2    
     31   bmse000853   2    
     32   bmse000853   2    
     33   bmse000853   2    
     34   bmse000853   2    
     35   bmse000853   2    
     36   bmse000853   2    
     37   bmse000853   2    
     38   bmse000853   2    
     39   bmse000853   2    
     40   bmse000853   2    
     41   bmse000853   2    
     42   bmse000853   2    
     43   bmse000853   2    
     44   bmse000853   2    
     45   bmse000853   2    
     46   bmse000853   2    
     47   bmse000853   2    
     48   bmse000853   2    
     49   bmse000853   2    
     50   bmse000853   2    
     51   bmse000853   2    
     52   bmse000853   2    
     53   bmse000853   2    
     54   bmse000853   2    
     55   bmse000853   2    
     56   bmse000853   2    
     57   bmse000853   2    
     58   bmse000853   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    0.36   Height   bmse000853   2    
     2    0.67   Height   bmse000853   2    
     3    0.30   Height   bmse000853   2    
     4    0.35   Height   bmse000853   2    
     5    0.37   Height   bmse000853   2    
     6    0.40   Height   bmse000853   2    
     7    0.37   Height   bmse000853   2    
     8    0.70   Height   bmse000853   2    
     9    0.62   Height   bmse000853   2    
     10   0.58   Height   bmse000853   2    
     11   0.59   Height   bmse000853   2    
     12   0.49   Height   bmse000853   2    
     13   0.58   Height   bmse000853   2    
     14   0.67   Height   bmse000853   2    
     15   1.26   Height   bmse000853   2    
     16   0.52   Height   bmse000853   2    
     17   1.23   Height   bmse000853   2    
     18   0.69   Height   bmse000853   2    
     19   0.62   Height   bmse000853   2    
     20   1.03   Height   bmse000853   2    
     21   0.52   Height   bmse000853   2    
     22   0.48   Height   bmse000853   2    
     23   0.53   Height   bmse000853   2    
     24   0.52   Height   bmse000853   2    
     25   0.95   Height   bmse000853   2    
     26   0.82   Height   bmse000853   2    
     27   0.54   Height   bmse000853   2    
     28   0.54   Height   bmse000853   2    
     29   0.57   Height   bmse000853   2    
     30   0.55   Height   bmse000853   2    
     31   1.08   Height   bmse000853   2    
     32   0.73   Height   bmse000853   2    
     33   0.71   Height   bmse000853   2    
     34   1.09   Height   bmse000853   2    
     35   1.42   Height   bmse000853   2    
     36   0.76   Height   bmse000853   2    
     37   0.52   Height   bmse000853   2    
     38   0.43   Height   bmse000853   2    
     39   0.41   Height   bmse000853   2    
     40   0.56   Height   bmse000853   2    
     41   0.57   Height   bmse000853   2    
     42   0.92   Height   bmse000853   2    
     43   1.25   Height   bmse000853   2    
     44   1.35   Height   bmse000853   2    
     45   0.39   Height   bmse000853   2    
     46   0.68   Height   bmse000853   2    
     47   0.37   Height   bmse000853   2    
     48   0.58   Height   bmse000853   2    
     49   1.29   Height   bmse000853   2    
     50   0.65   Height   bmse000853   2    
     51   0.73   Height   bmse000853   2    
     52   1.34   Height   bmse000853   2    
     53   1.10   Height   bmse000853   2    
     54   0.94   Height   bmse000853   2    
     55   0.66   Height   bmse000853   2    
     56   1.55   Height   bmse000853   2    
     57   1.58   Height   bmse000853   2    
     58   1.85   Height   bmse000853   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   176.2301   bmse000853   2    
     2    1   175.2702   bmse000853   2    
     3    1   174.8593   bmse000853   2    
     4    1   169.2144   bmse000853   2    
     5    1   169.1182   bmse000853   2    
     6    1   169.0539   bmse000853   2    
     7    1   169.0165   bmse000853   2    
     8    1   105.4166   bmse000853   2    
     9    1   105.2212   bmse000853   2    
     10   1   92.5763    bmse000853   2    
     11   1   92.4364    bmse000853   2    
     12   1   75.8181    bmse000853   2    
     13   1   75.1797    bmse000853   2    
     14   1   74.7176    bmse000853   2    
     15   1   72.8711    bmse000853   2    
     16   1   72.4417    bmse000853   2    
     17   1   69.6294    bmse000853   2    
     18   1   69.2905    bmse000853   2    
     19   1   69.2767    bmse000853   2    
     20   1   69.1184    bmse000853   2    
     21   1   68.9782    bmse000853   2    
     22   1   68.7801    bmse000853   2    
     23   1   66.9170    bmse000853   2    
     24   1   66.8638    bmse000853   2    
     25   1   61.3424    bmse000853   2    
     26   1   61.2712    bmse000853   2    
     27   1   48.9179    bmse000853   2    
     28   1   48.7317    bmse000853   2    
     29   1   47.8925    bmse000853   2    
     30   1   47.8603    bmse000853   2    
     31   1   47.4687    bmse000853   2    
     32   1   46.4816    bmse000853   2    
     33   1   46.4339    bmse000853   2    
     34   1   45.4562    bmse000853   2    
     35   1   41.1483    bmse000853   2    
     36   1   33.2115    bmse000853   2    
     37   1   33.0515    bmse000853   2    
     38   1   32.6976    bmse000853   2    
     39   1   32.6460    bmse000853   2    
     40   1   32.3257    bmse000853   2    
     41   1   32.3162    bmse000853   2    
     42   1   28.8970    bmse000853   2    
     43   1   27.3212    bmse000853   2    
     44   1   26.8397    bmse000853   2    
     45   1   26.1105    bmse000853   2    
     46   1   26.0038    bmse000853   2    
     47   1   25.9001    bmse000853   2    
     48   1   21.4914    bmse000853   2    
     49   1   21.0851    bmse000853   2    
     50   1   20.7695    bmse000853   2    
     51   1   20.7532    bmse000853   2    
     52   1   19.8963    bmse000853   2    
     53   1   18.8170    bmse000853   2    
     54   1   18.3670    bmse000853   2    
     55   1   17.3029    bmse000853   2    
     56   1   17.0881    bmse000853   2    
     57   1   16.8835    bmse000853   2    
     58   1   11.6379    bmse000853   2    

   stop_

save_
