data_bmse000221

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000221
   _Entry.Title                         raffinose
   _Entry.Version_type                  update
   _Entry.Submission_date               2006-02-23
   _Entry.Accession_date                2006-02-23
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2006-02-23
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.21
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000221
   _Entry.BMRB_internal_directory_name  raffinose

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

     1   Qiu         Cui        ?    bmse000221    
     2   Ian         Lewis      ?    bmse000221    
     3   Francisca   Jofre      ?    bmse000221    
     4   Mark        Anderson   E.   bmse000221    
     5   John        Markley    L.   bmse000221    

   stop_

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

     1   metabolomics   'Madison Metabolomics Consortium'   MMC   bmse000221    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000221    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   7    bmse000221    
     '1H chemical shifts'    10   bmse000221    

   stop_

   loop_
      _Release.Release_number
      _Release.Format_type
      _Release.Format_version
      _Release.Date
      _Release.Submission_date
      _Release.Type
      _Release.Author
      _Release.Detail
      _Release.Entry_ID

     1    .   .   2006-02-23   2006-02-23   original   BMRB     'Original spectra from MMC'                                                            bmse000221    
     2    .   .   2007-07-13   2006-02-23   update     BMRB     '_Chem_comp_atom loop added to chem_comp saveframe'                                    bmse000221    
     3    .   .   2007-09-11   2006-02-23   update     BMRB     'STAR format corrections'                                                              bmse000221    
     4    .   .   2007-10-24   2006-02-23   update     Author   'Transitions and assignments provided by Francisca Jofre'                              bmse000221    
     5    .   .   2008-03-17   2006-02-23   update     BMRB     'Added, optionally populated, loop value _Peak_char.Coupling_pattern'                  bmse000221    
     6    .   .   2008-04-24   2006-02-23   update     BMRB     'set _Peak_char.Type values to enumerated values'                                      bmse000221    
     7    .   .   2008-10-21   2006-02-23   update     BMRB     'Added assembly and entity information'                                                bmse000221    
     8    .   .   2008-11-03   2006-02-23   update     BMRB     'Altered tag names due to dictionary update'                                           bmse000221    
     9    .   .   2009-07-20   2006-02-23   update     BMRB     'Updated the InChI string to match PubChem'                                            bmse000221    
     10   .   .   2010-11-09   2006-02-23   update     BMRB     'Reset sweep widths to those found in parameter files'                                 bmse000221    
     11   .   .   2010-11-30   2006-02-23   update     BMRB     'Added 1 PDB ID to Chem_comp_db_link'                                                  bmse000221    
     12   .   .   2011-04-04   2006-02-23   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000221    
     13   .   .   2011-04-07   2006-02-23   update     BMRB     'Removed/fixed empty _Assigned_peak_chem_shift loops'                                  bmse000221    
     14   .   .   2011-04-11   2006-02-23   update     BMRB     'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char'                  bmse000221    
     15   .   .   2011-09-09   2006-02-23   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000221    
     16   .   .   2011-09-21   2006-02-23   update     BMRB     'Added base dir to data file path'                                                     bmse000221    
     17   .   .   2011-12-08   2006-02-23   update     BMRB     'Changing chemcomp name from raffinose for database consistency'                       bmse000221    
     18   .   .   2011-12-14   2006-02-23   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000221    
     19   .   .   2012-09-13   2006-02-23   update     BMRB     'Added PubChem SID 85165032 to database loop'                                          bmse000221    
     20   .   .   2012-10-17   2006-02-23   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000221    
     21   .   .   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000221    
     22   .   .   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000221    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000221
   _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.   bmse000221   1    
     2    T.   Barrett      T.   ?    bmse000221   1    
     3    D.   Benson       D.   A.   bmse000221   1    
     4    S.   Bryant       S.   H.   bmse000221   1    
     5    K.   Canese       K.   ?    bmse000221   1    
     6    V.   Chetvenin    V.   ?    bmse000221   1    
     7    D.   Church       D.   M.   bmse000221   1    
     8    M.   DiCuccio     M.   ?    bmse000221   1    
     9    R.   Edgar        R.   ?    bmse000221   1    
     10   S.   Federhen     S.   ?    bmse000221   1    
     11   L.   Geer         L.   Y.   bmse000221   1    
     12   W.   Helmberg     W.   ?    bmse000221   1    
     13   Y.   Kapustin     Y.   ?    bmse000221   1    
     14   D.   Kenton       D.   L.   bmse000221   1    
     15   O.   Khovayko     O.   ?    bmse000221   1    
     16   D.   Lipman       D.   J.   bmse000221   1    
     17   T.   Madden       T.   L.   bmse000221   1    
     18   D.   Maglott      D.   R.   bmse000221   1    
     19   J.   Ostell       J.   ?    bmse000221   1    
     20   K.   Pruitt       K.   D.   bmse000221   1    
     21   G.   Schuler      G.   D.   bmse000221   1    
     22   L.   Schriml      L.   M.   bmse000221   1    
     23   E.   Sequeira     E.   ?    bmse000221   1    
     24   S.   Sherry       S.   T.   bmse000221   1    
     25   K.   Sirotkin     K.   ?    bmse000221   1    
     26   A.   Souvorov     A.   ?    bmse000221   1    
     27   G.   Starchenko   G.   ?    bmse000221   1    
     28   T.   Suzek        T.   O.   bmse000221   1    
     29   R.   Tatusov      R.   ?    bmse000221   1    
     30   T.   Tatusova     T.   A.   bmse000221   1    
     31   L.   Bagner       L.   ?    bmse000221   1    
     32   E.   Yaschenko    E.   ?    bmse000221   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000221
   _Assembly.ID                    1
   _Assembly.Name                  Raffinose
   _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   raffinose   1   $raffinose   yes   native   no   no   bmse000221   1    

   stop_

save_

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

save_raffinose
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     raffinose
   _Entity.Entry_ID                         bmse000221
   _Entity.ID                               1
   _Entity.Name                             raffinose
   _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   bmse000221   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      bmse000221
   _Entity_natural_src_list.ID            1

   loop_
      _Entity_natural_src.ID
      _Entity_natural_src.Entity_ID
      _Entity_natural_src.Entity_label
      _Entity_natural_src.NCBI_taxonomy_ID
      _Entity_natural_src.Type
      _Entity_natural_src.Common
      _Entity_natural_src.Organism_name_scientific
      _Entity_natural_src.Organism_name_common
      _Entity_natural_src.Superkingdom
      _Entity_natural_src.Kingdom
      _Entity_natural_src.Genus
      _Entity_natural_src.Species
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

     1   1   $raffinose   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000221   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      bmse000221
   _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   $raffinose   'chemical synthesis'   bmse000221   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                     bmse000221
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         Raffinose
   _Chem_comp.Type                         non-polymer
   _Chem_comp.InChI_code                   InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     no
   _Chem_comp.Formula                      'C18 H32 O16'
   _Chem_comp.Formula_weight               504.4370800000
   _Chem_comp.Formula_mono_iso_wt_nat      504.169034981
   _Chem_comp.Formula_mono_iso_wt_13C      522.229422061
   _Chem_comp.Formula_mono_iso_wt_15N      504.169034981
   _Chem_comp.Formula_mono_iso_wt_13C_15N  522.229422061
   _Chem_comp.Image_file_name              bmse000221.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000221.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

     Melitriose                     synonym   bmse000221   1    
     6G-alpha-D-galactosylsucrose   synonym   bmse000221   1    
     Gossypose                      synonym   bmse000221   1    
     Melitose                       synonym   bmse000221   1    
     Raffinose                      synonym   bmse000221   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/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
;
INCHI   na       na      bmse000221   1    
     InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1    INCHI   ALATIS   3.003   bmse000221   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

     
;
(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol
;
                            IUPAC               bmse000221   1    
     
;
(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol
;
           IUPAC_TRADITIONAL   bmse000221   1    
     
;
(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol
;
IUPAC_CAS           bmse000221   1    
     
;
(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol
;
IUPAC_OPENEYE       bmse000221   1    
     
;
(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol
;
                            IUPAC_SYSTEMATIC    bmse000221   1    

   stop_

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

     isomeric    
;
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
;
bmse000221   1    
     canonical   C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O                                                                 bmse000221   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

     C18   C   10.3312   0.7306    1    bmse000221   1    
     O34   O   10.3312   -0.2694   2    bmse000221   1    
     O33   O   9.3312    0.7306    3    bmse000221   1    
     C15   C   10.6402   1.6816    4    bmse000221   1    
     C4    C   11.2822   0.4216    5    bmse000221   1    
     C17   C   9.4651    -0.7694   6    bmse000221   1    
     C6    C   9.0221    1.6816    7    bmse000221   1    
     C10   C   9.8312    2.2694    8    bmse000221   1    
     O29   O   11.5912   1.9907    9    bmse000221   1    
     O21   O   12.0254   1.0907    10   bmse000221   1    
     O32   O   8.5991    -0.2694   11   bmse000221   1    
     C14   C   9.4651    -1.7694   12   bmse000221   1    
     C2    C   8.0711    1.9907    13   bmse000221   1    
     O24   O   9.8312    3.2694    14   bmse000221   1    
     C7    C   7.7331    -0.7694   15   bmse000221   1    
     C12   C   8.5991    -2.2694   16   bmse000221   1    
     O28   O   10.3312   -2.2694   17   bmse000221   1    
     O20   O   7.8632    2.9688    18   bmse000221   1    
     C3    C   6.8671    -0.2694   19   bmse000221   1    
     C9    C   7.7331    -1.7694   20   bmse000221   1    
     O26   O   8.5991    -3.2694   21   bmse000221   1    
     O30   O   6.0010    -0.7694   22   bmse000221   1    
     O23   O   6.8671    -2.2694   23   bmse000221   1    
     C16   C   5.1350    -0.2694   24   bmse000221   1    
     O31   O   4.2690    -0.7694   25   bmse000221   1    
     C13   C   5.1350    0.7306    26   bmse000221   1    
     C5    C   3.4030    -0.2694   27   bmse000221   1    
     C11   C   4.2690    1.2306    28   bmse000221   1    
     O27   O   6.0010    1.2306    29   bmse000221   1    
     C8    C   3.4030    0.7306    30   bmse000221   1    
     C1    C   2.5369    -0.7694   31   bmse000221   1    
     O25   O   4.2690    2.2306    32   bmse000221   1    
     O22   O   2.5369    1.2306    33   bmse000221   1    
     O19   O   2.5369    -1.7694   34   bmse000221   1    
     H53   H   11.0786   1.2432    35   bmse000221   1    
     H41   H   10.9911   -0.1259   36   bmse000221   1    
     H42   H   11.7708   0.0399    37   bmse000221   1    
     H55   H   10.0021   -1.0794   38   bmse000221   1    
     H44   H   8.5837    1.2432    39   bmse000221   1    
     H48   H   10.3836   2.5509    40   bmse000221   1    
     H66   H   11.7201   2.5971    41   bmse000221   1    
     H58   H   12.6150   0.8991    42   bmse000221   1    
     H52   H   10.0021   -1.4594   43   bmse000221   1    
     H37   H   7.4515    1.9690    44   bmse000221   1    
     H38   H   7.9848    1.3767    45   bmse000221   1    
     H61   H   10.3681   3.5794    46   bmse000221   1    
     H45   H   7.7331    -0.1494   47   bmse000221   1    
     H50   H   8.0622    -2.5794   48   bmse000221   1    
     H65   H   10.3312   -2.8894   49   bmse000221   1    
     H57   H   7.2735    3.1604    50   bmse000221   1    
     H39   H   7.2656    0.2055    51   bmse000221   1    
     H40   H   6.4685    0.2055    52   bmse000221   1    
     H47   H   7.7331    -2.3894   53   bmse000221   1    
     H63   H   8.0622    -3.5794   54   bmse000221   1    
     H60   H   6.8671    -2.8894   55   bmse000221   1    
     H54   H   5.6719    0.0406    56   bmse000221   1    
     H51   H   5.1350    1.3506    57   bmse000221   1    
     H43   H   3.4030    -0.8894   58   bmse000221   1    
     H49   H   4.8059    1.5406    59   bmse000221   1    
     H64   H   6.0010    1.8506    60   bmse000221   1    
     H46   H   3.4030    1.3506    61   bmse000221   1    
     H35   H   2.3249    -0.1868   62   bmse000221   1    
     H36   H   1.9264    -0.8771   63   bmse000221   1    
     H62   H   3.7321    2.5406    64   bmse000221   1    
     H59   H   2.0000    0.9206    65   bmse000221   1    
     H56   H   2.0000    -2.0794   66   bmse000221   1    

   stop_

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

     C18   C1    BMRB     bmse000221   1    
     O34   O2    BMRB     bmse000221   1    
     O33   O3    BMRB     bmse000221   1    
     C15   C4    BMRB     bmse000221   1    
     C4    C5    BMRB     bmse000221   1    
     C17   C6    BMRB     bmse000221   1    
     C6    C7    BMRB     bmse000221   1    
     C10   C8    BMRB     bmse000221   1    
     O29   O9    BMRB     bmse000221   1    
     O21   O10   BMRB     bmse000221   1    
     O32   O11   BMRB     bmse000221   1    
     C14   C12   BMRB     bmse000221   1    
     C2    C13   BMRB     bmse000221   1    
     O24   O14   BMRB     bmse000221   1    
     C7    C15   BMRB     bmse000221   1    
     C12   C16   BMRB     bmse000221   1    
     O28   O17   BMRB     bmse000221   1    
     O20   O18   BMRB     bmse000221   1    
     C3    C19   BMRB     bmse000221   1    
     C9    C20   BMRB     bmse000221   1    
     O26   O21   BMRB     bmse000221   1    
     O30   O22   BMRB     bmse000221   1    
     O23   O23   BMRB     bmse000221   1    
     C16   C24   BMRB     bmse000221   1    
     O31   O25   BMRB     bmse000221   1    
     C13   C26   BMRB     bmse000221   1    
     C5    C27   BMRB     bmse000221   1    
     C11   C28   BMRB     bmse000221   1    
     O27   O29   BMRB     bmse000221   1    
     C8    C30   BMRB     bmse000221   1    
     C1    C31   BMRB     bmse000221   1    
     O25   O32   BMRB     bmse000221   1    
     O22   O33   BMRB     bmse000221   1    
     O19   O34   BMRB     bmse000221   1    
     H53   H35   BMRB     bmse000221   1    
     H41   H36   BMRB     bmse000221   1    
     H42   H37   BMRB     bmse000221   1    
     H55   H38   BMRB     bmse000221   1    
     H44   H39   BMRB     bmse000221   1    
     H48   H40   BMRB     bmse000221   1    
     H66   H41   BMRB     bmse000221   1    
     H58   H42   BMRB     bmse000221   1    
     H52   H43   BMRB     bmse000221   1    
     H37   H44   BMRB     bmse000221   1    
     H38   H45   BMRB     bmse000221   1    
     H61   H46   BMRB     bmse000221   1    
     H45   H47   BMRB     bmse000221   1    
     H50   H48   BMRB     bmse000221   1    
     H65   H49   BMRB     bmse000221   1    
     H57   H50   BMRB     bmse000221   1    
     H39   H51   BMRB     bmse000221   1    
     H40   H52   BMRB     bmse000221   1    
     H47   H53   BMRB     bmse000221   1    
     H63   H54   BMRB     bmse000221   1    
     H60   H55   BMRB     bmse000221   1    
     H54   H56   BMRB     bmse000221   1    
     H51   H57   BMRB     bmse000221   1    
     H43   H58   BMRB     bmse000221   1    
     H49   H59   BMRB     bmse000221   1    
     H64   H60   BMRB     bmse000221   1    
     H46   H61   BMRB     bmse000221   1    
     H35   H62   BMRB     bmse000221   1    
     H36   H63   BMRB     bmse000221   1    
     H62   H64   BMRB     bmse000221   1    
     H59   H65   BMRB     bmse000221   1    
     H56   H66   BMRB     bmse000221   1    
     C18   C18   ALATIS   bmse000221   1    
     O34   O34   ALATIS   bmse000221   1    
     O33   O33   ALATIS   bmse000221   1    
     C15   C15   ALATIS   bmse000221   1    
     C4    C4    ALATIS   bmse000221   1    
     C17   C17   ALATIS   bmse000221   1    
     C6    C6    ALATIS   bmse000221   1    
     C10   C10   ALATIS   bmse000221   1    
     O29   O29   ALATIS   bmse000221   1    
     O21   O21   ALATIS   bmse000221   1    
     O32   O32   ALATIS   bmse000221   1    
     C14   C14   ALATIS   bmse000221   1    
     C2    C2    ALATIS   bmse000221   1    
     O24   O24   ALATIS   bmse000221   1    
     C7    C7    ALATIS   bmse000221   1    
     C12   C12   ALATIS   bmse000221   1    
     O28   O28   ALATIS   bmse000221   1    
     O20   O20   ALATIS   bmse000221   1    
     C3    C3    ALATIS   bmse000221   1    
     C9    C9    ALATIS   bmse000221   1    
     O26   O26   ALATIS   bmse000221   1    
     O30   O30   ALATIS   bmse000221   1    
     O23   O23   ALATIS   bmse000221   1    
     C16   C16   ALATIS   bmse000221   1    
     O31   O31   ALATIS   bmse000221   1    
     C13   C13   ALATIS   bmse000221   1    
     C5    C5    ALATIS   bmse000221   1    
     C11   C11   ALATIS   bmse000221   1    
     O27   O27   ALATIS   bmse000221   1    
     C8    C8    ALATIS   bmse000221   1    
     C1    C1    ALATIS   bmse000221   1    
     O25   O25   ALATIS   bmse000221   1    
     O22   O22   ALATIS   bmse000221   1    
     O19   O19   ALATIS   bmse000221   1    
     H53   H53   ALATIS   bmse000221   1    
     H41   H41   ALATIS   bmse000221   1    
     H42   H42   ALATIS   bmse000221   1    
     H55   H55   ALATIS   bmse000221   1    
     H44   H44   ALATIS   bmse000221   1    
     H48   H48   ALATIS   bmse000221   1    
     H66   H66   ALATIS   bmse000221   1    
     H58   H58   ALATIS   bmse000221   1    
     H52   H52   ALATIS   bmse000221   1    
     H37   H37   ALATIS   bmse000221   1    
     H38   H38   ALATIS   bmse000221   1    
     H61   H61   ALATIS   bmse000221   1    
     H45   H45   ALATIS   bmse000221   1    
     H50   H50   ALATIS   bmse000221   1    
     H65   H65   ALATIS   bmse000221   1    
     H57   H57   ALATIS   bmse000221   1    
     H39   H39   ALATIS   bmse000221   1    
     H40   H40   ALATIS   bmse000221   1    
     H47   H47   ALATIS   bmse000221   1    
     H63   H63   ALATIS   bmse000221   1    
     H60   H60   ALATIS   bmse000221   1    
     H54   H54   ALATIS   bmse000221   1    
     H51   H51   ALATIS   bmse000221   1    
     H43   H43   ALATIS   bmse000221   1    
     H49   H49   ALATIS   bmse000221   1    
     H64   H64   ALATIS   bmse000221   1    
     H46   H46   ALATIS   bmse000221   1    
     H35   H35   ALATIS   bmse000221   1    
     H36   H36   ALATIS   bmse000221   1    
     H62   H62   ALATIS   bmse000221   1    
     H59   H59   ALATIS   bmse000221   1    
     H56   H56   ALATIS   bmse000221   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   C18   O34   bmse000221   1    
     2    covalent   SING   C18   O33   bmse000221   1    
     3    covalent   SING   C18   C15   bmse000221   1    
     4    covalent   SING   C18   C4    bmse000221   1    
     5    covalent   SING   O34   C17   bmse000221   1    
     6    covalent   SING   O33   C6    bmse000221   1    
     7    covalent   SING   C15   C10   bmse000221   1    
     8    covalent   SING   C15   O29   bmse000221   1    
     9    covalent   SING   C15   H53   bmse000221   1    
     10   covalent   SING   C4    O21   bmse000221   1    
     11   covalent   SING   C4    H41   bmse000221   1    
     12   covalent   SING   C4    H42   bmse000221   1    
     13   covalent   SING   C17   O32   bmse000221   1    
     14   covalent   SING   C17   C14   bmse000221   1    
     15   covalent   SING   C17   H55   bmse000221   1    
     16   covalent   SING   C6    C10   bmse000221   1    
     17   covalent   SING   C6    C2    bmse000221   1    
     18   covalent   SING   C6    H44   bmse000221   1    
     19   covalent   SING   C10   O24   bmse000221   1    
     20   covalent   SING   C10   H48   bmse000221   1    
     21   covalent   SING   O29   H66   bmse000221   1    
     22   covalent   SING   O21   H58   bmse000221   1    
     23   covalent   SING   O32   C7    bmse000221   1    
     24   covalent   SING   C14   C12   bmse000221   1    
     25   covalent   SING   C14   O28   bmse000221   1    
     26   covalent   SING   C14   H52   bmse000221   1    
     27   covalent   SING   C2    O20   bmse000221   1    
     28   covalent   SING   C2    H37   bmse000221   1    
     29   covalent   SING   C2    H38   bmse000221   1    
     30   covalent   SING   O24   H61   bmse000221   1    
     31   covalent   SING   C7    C3    bmse000221   1    
     32   covalent   SING   C7    C9    bmse000221   1    
     33   covalent   SING   C7    H45   bmse000221   1    
     34   covalent   SING   C12   C9    bmse000221   1    
     35   covalent   SING   C12   O26   bmse000221   1    
     36   covalent   SING   C12   H50   bmse000221   1    
     37   covalent   SING   O28   H65   bmse000221   1    
     38   covalent   SING   O20   H57   bmse000221   1    
     39   covalent   SING   C3    O30   bmse000221   1    
     40   covalent   SING   C3    H39   bmse000221   1    
     41   covalent   SING   C3    H40   bmse000221   1    
     42   covalent   SING   C9    O23   bmse000221   1    
     43   covalent   SING   C9    H47   bmse000221   1    
     44   covalent   SING   O26   H63   bmse000221   1    
     45   covalent   SING   C16   O30   bmse000221   1    
     46   covalent   SING   O23   H60   bmse000221   1    
     47   covalent   SING   C16   O31   bmse000221   1    
     48   covalent   SING   C16   C13   bmse000221   1    
     49   covalent   SING   C16   H54   bmse000221   1    
     50   covalent   SING   O31   C5    bmse000221   1    
     51   covalent   SING   C13   C11   bmse000221   1    
     52   covalent   SING   C13   O27   bmse000221   1    
     53   covalent   SING   C13   H51   bmse000221   1    
     54   covalent   SING   C5    C8    bmse000221   1    
     55   covalent   SING   C5    C1    bmse000221   1    
     56   covalent   SING   C5    H43   bmse000221   1    
     57   covalent   SING   C11   C8    bmse000221   1    
     58   covalent   SING   C11   O25   bmse000221   1    
     59   covalent   SING   C11   H49   bmse000221   1    
     60   covalent   SING   O27   H64   bmse000221   1    
     61   covalent   SING   C8    O22   bmse000221   1    
     62   covalent   SING   C8    H46   bmse000221   1    
     63   covalent   SING   C1    O19   bmse000221   1    
     64   covalent   SING   C1    H35   bmse000221   1    
     65   covalent   SING   C1    H36   bmse000221   1    
     66   covalent   SING   O25   H62   bmse000221   1    
     67   covalent   SING   O22   H59   bmse000221   1    
     68   covalent   SING   O19   H56   bmse000221   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          85165032   sid                    Raffinose   'matching entry'   bmse000221   1    
     no   PubChem          3775       sid                    Raffinose   'matching entry'   bmse000221   1    
     no   PubChem          439242     cid                    Raffinose   'matching entry'   bmse000221   1    
     no   KEGG             C00492     'compound ID'          Raffinose   'matching entry'   bmse000221   1    
     no   'CAS Registry'   512-69-6   'registry number'      Raffinose   'matching entry'   bmse000221   1    
     no   CHEBI            16634      ?                      Raffinose   'matching entry'   bmse000221   1    
     no   PDB              RAF        'Chemical Component'   Raffinose   'matching entry'   bmse000221   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   bmse000221   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000221
   _Sample.ID            1
   _Sample.Type          solution

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_units
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

     1   Raffinose            'natural abundance'   1   $raffinose   Solute      100   mM   'Eastman Kodak'   'raffinose hydrate'   2425   bmse000221   1    
     2   D2O                  ?                     1   ?            Solvent     100   %    ?                 ?                     ?      bmse000221   1    
     3   'sodium phosphate'   ?                     1   ?            Buffer      50    mM   ?                 ?                     ?      bmse000221   1    
     4   'sodium azide'       ?                     1   ?            Cytocide    500   uM   ?                 ?                     ?      bmse000221   1    
     5   DSS                  ?                     1   ?            Reference   500   uM   ?                 ?                     ?      bmse000221   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      bmse000221
   _Sample_condition_list.ID            1

   loop_
      _Sample_condition_variable.Type
      _Sample_condition_variable.Val
      _Sample_condition_variable.Val_units
      _Sample_condition_variable.Entry_ID
      _Sample_condition_variable.Sample_condition_list_ID

     pH            7.4   pH   bmse000221   1    
     temperature   298   K    bmse000221   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000221
   _Software.ID            1
   _Software.Name          NMRPipe

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax'   bmse000221   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Processing   bmse000221   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000221
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000221   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000221   2    
     Processing        bmse000221   2    
     'Data analysis'   bmse000221   2    
     'Peak picking'    bmse000221   2    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      bmse000221
   _Software.ID            3
   _Software.Name          NMRDraw
   _Software.Version       2.3

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax'   bmse000221   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000221   3    
     'Peak picking'    bmse000221   3    

   stop_

save_

save_software_4
   _Software.Sf_category   software
   _Software.Sf_framecode  software_4
   _Software.Entry_ID      bmse000221
   _Software.ID            4
   _Software.Name          NUTS
   _Software.Version       '1D Version - 20060331'

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Acorn NMR Inc.'   bmse000221   4    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000221   4    
     'Peak picking'    bmse000221   4    

   stop_

save_

#########################
#  Experimental detail  #
#########################

    ##################################
    #  NMR Spectrometer definitions  #
    ##################################

save_Bruker_DMX_400
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_400
   _NMR_spectrometer.Entry_ID        bmse000221
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  400

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse000221
   _Experiment_list.ID            1

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

     1   '1D 1H'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000221   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000221   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000221   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000221   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000221   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000221   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'   bmse000221   1    
     1   1H.list            text/plain       nmr/set01/transitions   'Peak list'                  bmse000221   1    
     1   1H.png             image/png        nmr/set01/spectra       'Spectral image'             bmse000221   1    
     2   HH_TOCSY           text/directory   nmr/set01/              'NMR experiment directory'   bmse000221   1    
     2   HH_TOCSY.png       image/png        nmr/set01/spectra       'Spectral image'             bmse000221   1    
     3   13C                text/directory   nmr/set01/              'NMR experiment directory'   bmse000221   1    
     3   13C.list           text/plain       nmr/set01/transitions   'Peak list'                  bmse000221   1    
     3   13C.png            image/png        nmr/set01/spectra       'Spectral image'             bmse000221   1    
     4   DEPT_90            text/directory   nmr/set01/              'NMR experiment directory'   bmse000221   1    
     4   DEPT_90.list       text/plain       nmr/set01/transitions   'Peak list'                  bmse000221   1    
     4   DEPT_90.png        image/png        nmr/set01/spectra       'Spectral image'             bmse000221   1    
     5   DEPT_135           text/directory   nmr/set01/              'NMR experiment directory'   bmse000221   1    
     5   DEPT_135.list      text/plain       nmr/set01/transitions   'Peak list'                  bmse000221   1    
     5   DEPT_135.png       image/png        nmr/set01/spectra       'Spectral image'             bmse000221   1    
     6   1H_13C_HSQC        text/directory   nmr/set01/              'NMR experiment directory'   bmse000221   1    
     6   1H_13C_HSQC.list   text/plain       nmr/set01/transitions   'Peak list'                  bmse000221   1    
     6   1H_13C_HSQC.png    image/png        nmr/set01/spectra       'Spectral image'             bmse000221   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      bmse000221
   _Chem_shift_reference.ID            1

   loop_
      _Chem_shift_ref.Atom_type
      _Chem_shift_ref.Atom_isotope_number
      _Chem_shift_ref.Mol_common_name
      _Chem_shift_ref.Atom_group
      _Chem_shift_ref.Chem_shift_units
      _Chem_shift_ref.Chem_shift_val
      _Chem_shift_ref.Ref_method
      _Chem_shift_ref.Ref_type
      _Chem_shift_ref.Indirect_shift_ratio
      _Chem_shift_ref.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

     H   1    DSS   'methyl protons'   ppm   0.00   internal   direct     1.000000000   bmse000221   1    
     C   13   DSS   'methyl protons'   ppm   0.00   ?          indirect   0.251449530   bmse000221   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                     bmse000221
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chem_shift_reference

   loop_
      _Chem_shift_experiment.Experiment_ID
      _Chem_shift_experiment.Experiment_name
      _Chem_shift_experiment.Sample_ID
      _Chem_shift_experiment.Sample_label
      _Chem_shift_experiment.Entry_ID
      _Chem_shift_experiment.Assigned_chem_shift_list_ID

     1   '1D 1H'              1   $sample_1   bmse000221   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000221   1    
     3   '1D 13C'             1   $sample_1   bmse000221   1    
     4   '1D DEPT90'          1   $sample_1   bmse000221   1    
     5   '1D DEPT135'         1   $sample_1   bmse000221   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000221   1    

   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

     1   $software_2   bmse000221   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   C18   C   13   106.499   1   C1    bmse000221   1    
     2    1   1   1   C4    C   13   65.174    4   C5    bmse000221   1    
     3    1   1   1   C17   C   13   101.162   4   C6    bmse000221   1    
     4    1   1   1   C2    C   13   64.061    4   C13   bmse000221   1    
     5    1   1   1   C3    C   13   68.561    1   C19   bmse000221   1    
     6    1   1   1   C16   C   13   94.810    4   C24   bmse000221   1    
     7    1   1   1   C1    C   13   63.806    4   C31   bmse000221   1    
     8    1   1   1   H41   H   1    3.773     4   H36   bmse000221   1    
     9    1   1   1   H42   H   1    3.735     4   H37   bmse000221   1    
     10   1   1   1   H55   H   1    5.417     4   H38   bmse000221   1    
     11   1   1   1   H37   H   1    3.554     4   H44   bmse000221   1    
     12   1   1   1   H38   H   1    3.773     4   H45   bmse000221   1    
     13   1   1   1   H39   H   1    4.032     1   H51   bmse000221   1    
     14   1   1   1   H40   H   1    4.032     1   H52   bmse000221   1    
     15   1   1   1   H54   H   1    4.984     4   H56   bmse000221   1    
     16   1   1   1   H35   H   1    3.735     4   H62   bmse000221   1    
     17   1   1   1   H36   H   1    3.554     4   H63   bmse000221   1    

   stop_

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

     1   3    bmse000221   1    
     1   6    bmse000221   1    
     2   8    bmse000221   1    
     2   9    bmse000221   1    
     2   11   bmse000221   1    
     2   12   bmse000221   1    
     2   16   bmse000221   1    
     2   17   bmse000221   1    
     3   2    bmse000221   1    
     3   4    bmse000221   1    
     3   7    bmse000221   1    
     4   10   bmse000221   1    
     4   15   bmse000221   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                       bmse000221
   _Spectral_peak_list.ID                             1
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  1
   _Spectral_peak_list.Experiment_name                '1D 1H'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   H   1   'Full H'   4807.69230769231   bmse000221   1    

   stop_

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

     1   $software_2   bmse000221   1    
     2   $software_4   bmse000221   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000221   1    
     2    bmse000221   1    
     3    bmse000221   1    
     4    bmse000221   1    
     5    bmse000221   1    
     6    bmse000221   1    
     7    bmse000221   1    
     8    bmse000221   1    
     9    bmse000221   1    
     10   bmse000221   1    
     11   bmse000221   1    
     12   bmse000221   1    

   stop_

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

     1    1   5.417   d   bmse000221   1    
     2    1   4.984   d   bmse000221   1    
     3    1   4.214   d   bmse000221   1    
     4    1   4.032   m   bmse000221   1    
     5    1   3.946   t   bmse000221   1    
     6    1   3.885   m   bmse000221   1    
     7    1   3.823   m   bmse000221   1    
     8    1   3.79    s   bmse000221   1    
     9    1   3.773   s   bmse000221   1    
     10   1   3.735   d   bmse000221   1    
     11   1   3.662   s   bmse000221   1    
     12   1   3.554   m   bmse000221   1    

   stop_

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

     1    1   5.417   1   1   1   H54   4   bmse000221   1    
     1    1   5.417   1   1   1   H55   4   bmse000221   1    
     2    1   4.984   1   1   1   H54   4   bmse000221   1    
     2    1   4.984   1   1   1   H55   4   bmse000221   1    
     4    1   4.032   1   1   1   H39   1   bmse000221   1    
     4    1   4.032   1   1   1   H40   1   bmse000221   1    
     9    1   3.773   1   1   1   H41   4   bmse000221   1    
     9    1   3.773   1   1   1   H42   4   bmse000221   1    
     9    1   3.773   1   1   1   H37   4   bmse000221   1    
     9    1   3.773   1   1   1   H38   4   bmse000221   1    
     9    1   3.773   1   1   1   H35   4   bmse000221   1    
     9    1   3.773   1   1   1   H36   4   bmse000221   1    
     10   1   3.735   1   1   1   H41   4   bmse000221   1    
     10   1   3.735   1   1   1   H42   4   bmse000221   1    
     10   1   3.735   1   1   1   H37   4   bmse000221   1    
     10   1   3.735   1   1   1   H38   4   bmse000221   1    
     10   1   3.735   1   1   1   H35   4   bmse000221   1    
     10   1   3.735   1   1   1   H36   4   bmse000221   1    
     11   1   3.662   1   1   1   H39   1   bmse000221   1    
     11   1   3.662   1   1   1   H40   1   bmse000221   1    
     12   1   3.554   1   1   1   H41   4   bmse000221   1    
     12   1   3.554   1   1   1   H42   4   bmse000221   1    
     12   1   3.554   1   1   1   H37   4   bmse000221   1    
     12   1   3.554   1   1   1   H38   4   bmse000221   1    
     12   1   3.554   1   1   1   H35   4   bmse000221   1    
     12   1   3.554   1   1   1   H36   4   bmse000221   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000221   1    
     2    bmse000221   1    
     3    bmse000221   1    
     4    bmse000221   1    
     5    bmse000221   1    
     6    bmse000221   1    
     7    bmse000221   1    
     8    bmse000221   1    
     9    bmse000221   1    
     10   bmse000221   1    
     11   bmse000221   1    
     12   bmse000221   1    
     13   bmse000221   1    
     14   bmse000221   1    
     15   bmse000221   1    
     16   bmse000221   1    
     17   bmse000221   1    
     18   bmse000221   1    
     19   bmse000221   1    
     20   bmse000221   1    
     21   bmse000221   1    
     22   bmse000221   1    
     23   bmse000221   1    
     24   bmse000221   1    
     25   bmse000221   1    
     26   bmse000221   1    
     27   bmse000221   1    
     28   bmse000221   1    
     29   bmse000221   1    
     30   bmse000221   1    
     31   bmse000221   1    
     32   bmse000221   1    
     33   bmse000221   1    
     34   bmse000221   1    
     35   bmse000221   1    
     36   bmse000221   1    
     37   bmse000221   1    
     38   bmse000221   1    
     39   bmse000221   1    
     40   bmse000221   1    
     41   bmse000221   1    
     42   bmse000221   1    
     43   bmse000221   1    
     44   bmse000221   1    
     45   bmse000221   1    
     46   bmse000221   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    4.393    Height   bmse000221   1    
     2    4.518    Height   bmse000221   1    
     3    4.242    Height   bmse000221   1    
     4    4.450    Height   bmse000221   1    
     5    4.913    Height   bmse000221   1    
     6    6.472    Height   bmse000221   1    
     7    2.813    Height   bmse000221   1    
     8    7.066    Height   bmse000221   1    
     9    2.224    Height   bmse000221   1    
     10   5.243    Height   bmse000221   1    
     11   3.020    Height   bmse000221   1    
     12   1.375    Height   bmse000221   1    
     13   3.198    Height   bmse000221   1    
     14   3.658    Height   bmse000221   1    
     15   1.257    Height   bmse000221   1    
     16   2.838    Height   bmse000221   1    
     17   1.690    Height   bmse000221   1    
     18   1.061    Height   bmse000221   1    
     19   2.902    Height   bmse000221   1    
     20   3.061    Height   bmse000221   1    
     21   2.126    Height   bmse000221   1    
     22   3.934    Height   bmse000221   1    
     23   4.094    Height   bmse000221   1    
     24   1.397    Height   bmse000221   1    
     25   1.523    Height   bmse000221   1    
     26   4.218    Height   bmse000221   1    
     27   3.673    Height   bmse000221   1    
     28   3.828    Height   bmse000221   1    
     29   3.960    Height   bmse000221   1    
     30   2.104    Height   bmse000221   1    
     31   3.310    Height   bmse000221   1    
     32   2.774    Height   bmse000221   1    
     33   2.755    Height   bmse000221   1    
     34   1.790    Height   bmse000221   1    
     35   4.515    Height   bmse000221   1    
     36   8.639    Height   bmse000221   1    
     37   8.695    Height   bmse000221   1    
     38   2.322    Height   bmse000221   1    
     39   13.622   Height   bmse000221   1    
     40   3.078    Height   bmse000221   1    
     41   2.942    Height   bmse000221   1    
     42   2.250    Height   bmse000221   1    
     43   2.853    Height   bmse000221   1    
     44   2.627    Height   bmse000221   1    
     45   2.898    Height   bmse000221   1    
     46   1.490    Height   bmse000221   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   5.421   bmse000221   1    
     2    1   5.412   bmse000221   1    
     3    1   4.988   bmse000221   1    
     4    1   4.979   bmse000221   1    
     5    1   4.226   bmse000221   1    
     6    1   4.204   bmse000221   1    
     7    1   4.075   bmse000221   1    
     8    1   4.054   bmse000221   1    
     9    1   4.042   bmse000221   1    
     10   1   4.031   bmse000221   1    
     11   1   4.020   bmse000221   1    
     12   1   4.011   bmse000221   1    
     13   1   3.997   bmse000221   1    
     14   1   3.990   bmse000221   1    
     15   1   3.962   bmse000221   1    
     16   1   3.946   bmse000221   1    
     17   1   3.930   bmse000221   1    
     18   1   3.911   bmse000221   1    
     19   1   3.902   bmse000221   1    
     20   1   3.894   bmse000221   1    
     21   1   3.886   bmse000221   1    
     22   1   3.876   bmse000221   1    
     23   1   3.868   bmse000221   1    
     24   1   3.848   bmse000221   1    
     25   1   3.841   bmse000221   1    
     26   1   3.835   bmse000221   1    
     27   1   3.825   bmse000221   1    
     28   1   3.818   bmse000221   1    
     29   1   3.810   bmse000221   1    
     30   1   3.800   bmse000221   1    
     31   1   3.790   bmse000221   1    
     32   1   3.775   bmse000221   1    
     33   1   3.772   bmse000221   1    
     34   1   3.759   bmse000221   1    
     35   1   3.752   bmse000221   1    
     36   1   3.744   bmse000221   1    
     37   1   3.728   bmse000221   1    
     38   1   3.690   bmse000221   1    
     39   1   3.662   bmse000221   1    
     40   1   3.578   bmse000221   1    
     41   1   3.568   bmse000221   1    
     42   1   3.557   bmse000221   1    
     43   1   3.554   bmse000221   1    
     44   1   3.543   bmse000221   1    
     45   1   3.534   bmse000221   1    
     46   1   3.510   bmse000221   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                       bmse000221
   _Spectral_peak_list.ID                             2
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  3
   _Spectral_peak_list.Experiment_name                '1D 13C'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   25062.656641604   bmse000221   2    

   stop_

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

     1   $software_2   bmse000221   2    
     2   $software_4   bmse000221   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000221   2    
     2    bmse000221   2    
     3    bmse000221   2    
     4    bmse000221   2    
     5    bmse000221   2    
     6    bmse000221   2    
     7    bmse000221   2    
     8    bmse000221   2    
     9    bmse000221   2    
     10   bmse000221   2    
     11   bmse000221   2    
     12   bmse000221   2    
     13   bmse000221   2    
     14   bmse000221   2    
     15   bmse000221   2    
     16   bmse000221   2    
     17   bmse000221   2    
     18   bmse000221   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   106.499   s   bmse000221   2    
     2    1   101.162   ?   bmse000221   2    
     3    1   94.81     ?   bmse000221   2    
     4    1   84.039    ?   bmse000221   2    
     5    1   78.991    ?   bmse000221   2    
     6    1   76.672    ?   bmse000221   2    
     7    1   75.349    ?   bmse000221   2    
     8    1   74.088    ?   bmse000221   2    
     9    1   73.73     ?   bmse000221   2    
     10   1   73.65     ?   bmse000221   2    
     11   1   72.138    ?   bmse000221   2    
     12   1   72.081    ?   bmse000221   2    
     13   1   71.898    ?   bmse000221   2    
     14   1   71.18     ?   bmse000221   2    
     15   1   68.561    ?   bmse000221   2    
     16   1   65.174    ?   bmse000221   2    
     17   1   64.061    ?   bmse000221   2    
     18   1   63.806    ?   bmse000221   2    

   stop_

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

     1    1   106.499   1   1   1   C18   bmse000221   2    
     2    1   101.162   1   1   1   C16   bmse000221   2    
     2    1   101.162   1   1   1   C17   bmse000221   2    
     3    1   94.81     1   1   1   C16   bmse000221   2    
     3    1   94.81     1   1   1   C17   bmse000221   2    
     15   1   68.561    1   1   1   C3    bmse000221   2    
     16   1   65.174    1   1   1   C4    bmse000221   2    
     16   1   65.174    1   1   1   C2    bmse000221   2    
     16   1   65.174    1   1   1   C1    bmse000221   2    
     17   1   64.061    1   1   1   C4    bmse000221   2    
     17   1   64.061    1   1   1   C2    bmse000221   2    
     17   1   64.061    1   1   1   C1    bmse000221   2    
     18   1   63.806    1   1   1   C4    bmse000221   2    
     18   1   63.806    1   1   1   C2    bmse000221   2    
     18   1   63.806    1   1   1   C1    bmse000221   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000221   2    
     2    bmse000221   2    
     3    bmse000221   2    
     4    bmse000221   2    
     5    bmse000221   2    
     6    bmse000221   2    
     7    bmse000221   2    
     8    bmse000221   2    
     9    bmse000221   2    
     10   bmse000221   2    
     11   bmse000221   2    
     12   bmse000221   2    
     13   bmse000221   2    
     14   bmse000221   2    
     15   bmse000221   2    
     16   bmse000221   2    
     17   bmse000221   2    
     18   bmse000221   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    87.257   Height   bmse000221   2    
     2    87.242   Height   bmse000221   2    
     3    80.526   Height   bmse000221   2    
     4    79.153   Height   bmse000221   2    
     5    82.320   Height   bmse000221   2    
     6    88.015   Height   bmse000221   2    
     7    86.289   Height   bmse000221   2    
     8    81.878   Height   bmse000221   2    
     9    84.728   Height   bmse000221   2    
     10   83.719   Height   bmse000221   2    
     11   79.345   Height   bmse000221   2    
     12   84.963   Height   bmse000221   2    
     13   96.109   Height   bmse000221   2    
     14   84.293   Height   bmse000221   2    
     15   58.098   Height   bmse000221   2    
     16   65.685   Height   bmse000221   2    
     17   67.965   Height   bmse000221   2    
     18   81.935   Height   bmse000221   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   106.510   bmse000221   2    
     2    1   101.173   bmse000221   2    
     3    1   94.832    bmse000221   2    
     4    1   84.061    bmse000221   2    
     5    1   79.013    bmse000221   2    
     6    1   76.693    bmse000221   2    
     7    1   75.370    bmse000221   2    
     8    1   74.107    bmse000221   2    
     9    1   73.753    bmse000221   2    
     10   1   73.665    bmse000221   2    
     11   1   72.150    bmse000221   2    
     12   1   72.102    bmse000221   2    
     13   1   71.921    bmse000221   2    
     14   1   71.195    bmse000221   2    
     15   1   68.583    bmse000221   2    
     16   1   65.195    bmse000221   2    
     17   1   64.083    bmse000221   2    
     18   1   63.828    bmse000221   2    

   stop_

save_

save_spectral_peak_DEPT_90
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_DEPT_90
   _Spectral_peak_list.Entry_ID                       bmse000221
   _Spectral_peak_list.ID                             3
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  4
   _Spectral_peak_list.Experiment_name                '1D DEPT90'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   18115.9420289855   bmse000221   3    

   stop_

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

     2   $software_2   bmse000221   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000221   3    
     2    bmse000221   3    
     3    bmse000221   3    
     4    bmse000221   3    
     5    bmse000221   3    
     6    bmse000221   3    
     7    bmse000221   3    
     8    bmse000221   3    
     9    bmse000221   3    
     10   bmse000221   3    
     11   bmse000221   3    
     12   bmse000221   3    
     13   bmse000221   3    

   stop_

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

     1    1   101.164   s   bmse000221   3    
     2    1   94.812    ?   bmse000221   3    
     3    1   84.039    ?   bmse000221   3    
     4    1   78.995    ?   bmse000221   3    
     5    1   76.673    ?   bmse000221   3    
     6    1   75.349    ?   bmse000221   3    
     7    1   74.091    ?   bmse000221   3    
     8    1   73.731    ?   bmse000221   3    
     9    1   73.651    ?   bmse000221   3    
     10   1   72.14     ?   bmse000221   3    
     11   1   72.085    ?   bmse000221   3    
     12   1   71.898    ?   bmse000221   3    
     13   1   71.181    ?   bmse000221   3    

   stop_

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

     1   1   101.164   1   1   1   C18   bmse000221   3    
     2   1   94.812    1   1   1   C16   bmse000221   3    
     2   1   94.812    1   1   1   C17   bmse000221   3    
     3   1   84.039    1   1   1   C16   bmse000221   3    
     3   1   84.039    1   1   1   C17   bmse000221   3    

   stop_

save_

save_spectral_peak_DEPT_135
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_DEPT_135
   _Spectral_peak_list.Entry_ID                       bmse000221
   _Spectral_peak_list.ID                             4
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  5
   _Spectral_peak_list.Experiment_name                '1D DEPT135'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   18115.9420289855   bmse000221   4    

   stop_

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

     2   $software_2   bmse000221   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000221   4    
     2    bmse000221   4    
     3    bmse000221   4    
     4    bmse000221   4    
     5    bmse000221   4    
     6    bmse000221   4    
     7    bmse000221   4    
     8    bmse000221   4    
     9    bmse000221   4    
     10   bmse000221   4    
     11   bmse000221   4    
     12   bmse000221   4    
     13   bmse000221   4    
     14   bmse000221   4    
     15   bmse000221   4    
     16   bmse000221   4    
     17   bmse000221   4    

   stop_

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

     1    1   101.164   positive   s   bmse000221   4    
     2    1   94.815    positive   ?   bmse000221   4    
     3    1   84.039    positive   ?   bmse000221   4    
     4    1   78.995    positive   ?   bmse000221   4    
     5    1   76.674    positive   ?   bmse000221   4    
     6    1   75.349    positive   ?   bmse000221   4    
     7    1   74.091    positive   ?   bmse000221   4    
     8    1   73.731    positive   ?   bmse000221   4    
     9    1   73.65     positive   ?   bmse000221   4    
     10   1   72.14     positive   ?   bmse000221   4    
     11   1   72.085    positive   ?   bmse000221   4    
     12   1   71.897    positive   ?   bmse000221   4    
     13   1   71.179    positive   ?   bmse000221   4    
     14   1   68.563    negative   ?   bmse000221   4    
     15   1   65.175    negative   ?   bmse000221   4    
     16   1   64.063    negative   ?   bmse000221   4    
     17   1   63.807    negative   ?   bmse000221   4    

   stop_

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

     1    1   101.164   1   1   1   C16   bmse000221   4    
     1    1   101.164   1   1   1   C17   bmse000221   4    
     2    1   94.815    1   1   1   C16   bmse000221   4    
     2    1   94.815    1   1   1   C17   bmse000221   4    
     14   1   68.563    1   1   1   C3    bmse000221   4    
     15   1   65.175    1   1   1   C4    bmse000221   4    
     15   1   65.175    1   1   1   C2    bmse000221   4    
     15   1   65.175    1   1   1   C1    bmse000221   4    
     16   1   64.063    1   1   1   C4    bmse000221   4    
     16   1   64.063    1   1   1   C2    bmse000221   4    
     16   1   64.063    1   1   1   C1    bmse000221   4    
     17   1   63.807    1   1   1   C4    bmse000221   4    
     17   1   63.807    1   1   1   C2    bmse000221   4    
     17   1   63.807    1   1   1   C1    bmse000221   4    

   stop_

save_

save_spectral_peak_1H_13C_HSQC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H_13C_HSQC
   _Spectral_peak_list.Entry_ID                       bmse000221
   _Spectral_peak_list.ID                             5
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  6
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HSQC'
   _Spectral_peak_list.Number_of_spectral_dimensions  2

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

     1   H   1    'Full H'   4807.69230769231   bmse000221   5    
     2   C   13   'Full C'   5534.03431101273   bmse000221   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   bmse000221   5    
     3   $software_3   bmse000221   5    

   stop_

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

     1    '1 bond'   bmse000221   5    
     2    ?          bmse000221   5    
     3    ?          bmse000221   5    
     4    ?          bmse000221   5    
     5    ?          bmse000221   5    
     6    ?          bmse000221   5    
     7    ?          bmse000221   5    
     8    ?          bmse000221   5    
     9    ?          bmse000221   5    
     10   ?          bmse000221   5    
     11   ?          bmse000221   5    
     12   ?          bmse000221   5    
     13   ?          bmse000221   5    
     14   ?          bmse000221   5    
     15   ?          bmse000221   5    
     16   ?          bmse000221   5    
     17   ?          bmse000221   5    
     18   ?          bmse000221   5    
     19   ?          bmse000221   5    

   stop_

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

     1    1   4.986     bmse000221   5    
     1    2   101.119   bmse000221   5    
     2    1   5.419     bmse000221   5    
     2    2   94.777    bmse000221   5    
     3    1   3.892     bmse000221   5    
     3    2   84.005    bmse000221   5    
     4    1   4.219     bmse000221   5    
     4    2   78.968    bmse000221   5    
     5    1   4.056     bmse000221   5    
     5    2   76.642    bmse000221   5    
     6    1   3.754     bmse000221   5    
     6    2   75.304    bmse000221   5    
     7    1   4.045     bmse000221   5    
     7    2   74.059    bmse000221   5    
     8    1   3.949     bmse000221   5    
     8    2   73.699    bmse000221   5    
     9    1   3.74      bmse000221   5    
     9    2   73.679    bmse000221   5    
     10   1   3.564     bmse000221   5    
     10   2   73.601    bmse000221   5    
     11   1   3.892     bmse000221   5    
     11   2   72.089    bmse000221   5    
     12   1   3.537     bmse000221   5    
     12   2   72.061    bmse000221   5    
     13   1   3.997     bmse000221   5    
     13   2   71.868    bmse000221   5    
     14   1   3.834     bmse000221   5    
     14   2   71.153    bmse000221   5    
     15   1   4.034     bmse000221   5    
     15   2   68.545    bmse000221   5    
     16   1   3.682     bmse000221   5    
     16   2   68.525    bmse000221   5    
     17   1   3.794     bmse000221   5    
     17   2   65.131    bmse000221   5    
     18   1   3.667     bmse000221   5    
     18   2   64.022    bmse000221   5    
     19   1   3.738     bmse000221   5    
     19   2   63.779    bmse000221   5    

   stop_

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

     1    1   4.986     1   1   1   H54   bmse000221   5    
     1    1   4.986     1   1   1   H55   bmse000221   5    
     1    2   101.119   1   1   1   C16   bmse000221   5    
     1    2   101.119   1   1   1   C17   bmse000221   5    
     2    1   5.419     1   1   1   H54   bmse000221   5    
     2    1   5.419     1   1   1   H55   bmse000221   5    
     2    2   94.777    1   1   1   C16   bmse000221   5    
     2    2   94.777    1   1   1   C17   bmse000221   5    
     15   1   4.034     1   1   1   H39   bmse000221   5    
     15   1   4.034     1   1   1   H40   bmse000221   5    
     15   2   68.545    1   1   1   C3    bmse000221   5    
     16   1   3.682     1   1   1   H39   bmse000221   5    
     16   1   3.682     1   1   1   H40   bmse000221   5    
     16   2   68.525    1   1   1   C3    bmse000221   5    
     17   1   3.794     1   1   1   H41   bmse000221   5    
     17   1   3.794     1   1   1   H42   bmse000221   5    
     17   1   3.794     1   1   1   H37   bmse000221   5    
     17   1   3.794     1   1   1   H38   bmse000221   5    
     17   1   3.794     1   1   1   H35   bmse000221   5    
     17   1   3.794     1   1   1   H36   bmse000221   5    
     17   2   65.131    1   1   1   C2    bmse000221   5    
     17   2   65.131    1   1   1   C4    bmse000221   5    
     17   2   65.131    1   1   1   C1    bmse000221   5    
     18   1   3.667     1   1   1   H41   bmse000221   5    
     18   1   3.667     1   1   1   H42   bmse000221   5    
     18   1   3.667     1   1   1   H37   bmse000221   5    
     18   1   3.667     1   1   1   H38   bmse000221   5    
     18   1   3.667     1   1   1   H35   bmse000221   5    
     18   1   3.667     1   1   1   H36   bmse000221   5    
     18   2   64.022    1   1   1   C2    bmse000221   5    
     18   2   64.022    1   1   1   C4    bmse000221   5    
     18   2   64.022    1   1   1   C1    bmse000221   5    
     19   1   3.738     1   1   1   H41   bmse000221   5    
     19   1   3.738     1   1   1   H42   bmse000221   5    
     19   1   3.738     1   1   1   H37   bmse000221   5    
     19   1   3.738     1   1   1   H38   bmse000221   5    
     19   1   3.738     1   1   1   H35   bmse000221   5    
     19   1   3.738     1   1   1   H36   bmse000221   5    
     19   2   63.779    1   1   1   C2    bmse000221   5    
     19   2   63.779    1   1   1   C4    bmse000221   5    
     19   2   63.779    1   1   1   C1    bmse000221   5    

   stop_

save_
