data_bmse000011

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000011
   _Entry.Title                         D_fructose_1_6_bisphosphate
   _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/BMSE000011
   _Entry.BMRB_internal_directory_name  D_fructose_1_6_bisphosphate

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

     1   Qiu      Cui        ?    bmse000011    
     2   Ian      Lewis      ?    bmse000011    
     3   Gareth   Westler    ?    bmse000011    
     4   Mark     Anderson   E.   bmse000011    
     5   John     Markley    L.   bmse000011    

   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   bmse000011    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000011    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   5   bmse000011    
     '1H chemical shifts'    7   bmse000011    

   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'                                                            bmse000011    
     2    .   .   2007-07-13   2006-02-23   update     BMRB     '_Chem_comp_atom loop added to chem_comp saveframe'                                    bmse000011    
     3    .   .   2007-09-11   2006-02-23   update     BMRB     'STAR format corrections'                                                              bmse000011    
     4    .   .   2007-10-03   2006-02-23   update     Author   'Transitions and assignments provided by Gareth Westler'                               bmse000011    
     5    .   .   2008-03-17   2006-02-23   update     BMRB     'Added, optionally populated, loop value _Peak_char.Coupling_pattern'                  bmse000011    
     6    .   .   2008-04-24   2006-02-23   update     BMRB     'set _Peak_char.Type values to enumerated values'                                      bmse000011    
     7    .   .   2008-10-21   2006-02-23   update     BMRB     'Added assembly and entity information'                                                bmse000011    
     8    .   .   2008-11-03   2006-02-23   update     BMRB     'Altered tag names due to dictionary update'                                           bmse000011    
     9    .   .   2009-07-20   2006-02-23   update     BMRB     'Updated the InChI string to match PubChem'                                            bmse000011    
     10   .   .   2010-07-22   2006-02-23   update     BMRB     'Removed bad 13C data and spectra'                                                     bmse000011    
     11   .   .   2010-11-08   2006-02-23   update     BMRB     'Reset sweep widths to those found in parameter files'                                 bmse000011    
     12   .   .   2010-11-09   2006-02-23   update     BMRB     'Set NMR_STAR_version to correct version'                                              bmse000011    
     13   .   .   2011-04-04   2006-02-23   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000011    
     14   .   .   2011-04-07   2006-02-23   update     BMRB     'Removed/fixed empty _Assigned_peak_chem_shift loops'                                  bmse000011    
     15   .   .   2011-04-11   2006-02-23   update     BMRB     'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char'                  bmse000011    
     16   .   .   2011-09-09   2006-02-23   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000011    
     17   .   .   2011-09-21   2006-02-23   update     BMRB     'Added base dir to data file path'                                                     bmse000011    
     18   .   .   2011-12-08   2006-02-23   update     BMRB     'Changing chemcomp name from D-fructose-1,6-bisphosphate for database consistency'     bmse000011    
     19   .   .   2011-12-14   2006-02-23   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000011    
     20   .   .   2012-09-13   2006-02-23   update     BMRB     'Added PubChem SID 85164864 to database loop'                                          bmse000011    
     21   .   .   2012-10-17   2006-02-23   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000011    
     22   .   .   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000011    
     23   .   .   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000011    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000011
   _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.   bmse000011   1    
     2    T.   Barrett      T.   ?    bmse000011   1    
     3    D.   Benson       D.   A.   bmse000011   1    
     4    S.   Bryant       S.   H.   bmse000011   1    
     5    K.   Canese       K.   ?    bmse000011   1    
     6    V.   Chetvenin    V.   ?    bmse000011   1    
     7    D.   Church       D.   M.   bmse000011   1    
     8    M.   DiCuccio     M.   ?    bmse000011   1    
     9    R.   Edgar        R.   ?    bmse000011   1    
     10   S.   Federhen     S.   ?    bmse000011   1    
     11   L.   Geer         L.   Y.   bmse000011   1    
     12   W.   Helmberg     W.   ?    bmse000011   1    
     13   Y.   Kapustin     Y.   ?    bmse000011   1    
     14   D.   Kenton       D.   L.   bmse000011   1    
     15   O.   Khovayko     O.   ?    bmse000011   1    
     16   D.   Lipman       D.   J.   bmse000011   1    
     17   T.   Madden       T.   L.   bmse000011   1    
     18   D.   Maglott      D.   R.   bmse000011   1    
     19   J.   Ostell       J.   ?    bmse000011   1    
     20   K.   Pruitt       K.   D.   bmse000011   1    
     21   G.   Schuler      G.   D.   bmse000011   1    
     22   L.   Schriml      L.   M.   bmse000011   1    
     23   E.   Sequeira     E.   ?    bmse000011   1    
     24   S.   Sherry       S.   T.   bmse000011   1    
     25   K.   Sirotkin     K.   ?    bmse000011   1    
     26   A.   Souvorov     A.   ?    bmse000011   1    
     27   G.   Starchenko   G.   ?    bmse000011   1    
     28   T.   Suzek        T.   O.   bmse000011   1    
     29   R.   Tatusov      R.   ?    bmse000011   1    
     30   T.   Tatusova     T.   A.   bmse000011   1    
     31   L.   Bagner       L.   ?    bmse000011   1    
     32   E.   Yaschenko    E.   ?    bmse000011   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000011
   _Assembly.ID                    1
   _Assembly.Name                  D-Fructose-1,6-bisphosphate
   _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   D_fructose_1_6_bisphosphate   1   $D_fructose_1_6_bisphosphate   yes   native   no   no   bmse000011   1    

   stop_

save_

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

save_D_fructose_1_6_bisphosphate
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     D_fructose_1_6_bisphosphate
   _Entity.Entry_ID                         bmse000011
   _Entity.ID                               1
   _Entity.Name                             D-fructose-1,6-bisphosphate
   _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   bmse000011   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      bmse000011
   _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   $D_fructose_1_6_bisphosphate   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000011   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      bmse000011
   _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   $D_fructose_1_6_bisphosphate   'chemical synthesis'   bmse000011   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                     bmse000011
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         D-Fructose-1,6-bisphosphate
   _Chem_comp.Type                         non-polymer
   _Chem_comp.InChI_code                   InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     no
   _Chem_comp.Formula                      'C6 H14 O12 P2'
   _Chem_comp.Formula_weight               340.1156820000
   _Chem_comp.Formula_mono_iso_wt_nat      339.996048935
   _Chem_comp.Formula_mono_iso_wt_13C      346.016177961
   _Chem_comp.Formula_mono_iso_wt_15N      339.996048935
   _Chem_comp.Formula_mono_iso_wt_13C_15N  346.016177961
   _Chem_comp.Image_file_name              bmse000011.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000011.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

     'beta-D-Fructose 1,6-bisphosphate'   synonym   bmse000011   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/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
;
INCHI   na       na      bmse000011   1    
     InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1    INCHI   ALATIS   3.003   bmse000011   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,3S,4R,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methoxyphosphonic acid'            IUPAC               bmse000011   1    
     '[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid'   IUPAC_TRADITIONAL   bmse000011   1    
     '[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid'   IUPAC_CAS           bmse000011   1    
     '[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid'   IUPAC_OPENEYE       bmse000011   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@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O   bmse000011   1    
     canonical   C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O                    bmse000011   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

     P20   P   6.3909   2.2829    1    bmse000011   1    
     O13   O   5.5819   2.8707    2    bmse000011   1    
     O14   O   6.9787   3.0919    3    bmse000011   1    
     O15   O   7.1999   1.6951    4    bmse000011   1    
     O17   O   5.8031   1.4739    5    bmse000011   1    
     C2    C   4.8086   1.5784    6    bmse000011   1    
     C6    C   4.2208   0.7694    7    bmse000011   1    
     O9    O   3.6330   1.5784    8    bmse000011   1    
     C5    C   3.4118   0.1816    9    bmse000011   1    
     O8    O   2.4607   0.4907    10   bmse000011   1    
     C4    C   3.7208   -0.7694   11   bmse000011   1    
     O7    O   3.1330   -1.5784   12   bmse000011   1    
     C3    C   4.7208   -0.7694   13   bmse000011   1    
     O18   O   5.0298   0.1816    14   bmse000011   1    
     C1    C   5.3086   -1.5784   15   bmse000011   1    
     O16   O   6.3031   -1.4739   16   bmse000011   1    
     P19   P   6.8909   -2.2829   17   bmse000011   1    
     O10   O   6.0819   -2.8707   18   bmse000011   1    
     O11   O   7.4787   -3.0919   19   bmse000011   1    
     O12   O   7.6999   -1.6951   20   bmse000011   1    
     H33   H   7.5953   3.0271    21   bmse000011   1    
     H34   H   7.7663   1.9473    22   bmse000011   1    
     H23   H   4.9795   2.1744    23   bmse000011   1    
     H24   H   4.2514   1.8502    24   bmse000011   1    
     H30   H   3.8852   2.1448    25   bmse000011   1    
     H27   H   3.3148   0.7940    26   bmse000011   1    
     H29   H   2.0000   0.0758    27   bmse000011   1    
     H26   H   3.1085   -0.6724   28   bmse000011   1    
     H28   H   3.3852   -2.1448   29   bmse000011   1    
     H25   H   5.3332   -0.6724   30   bmse000011   1    
     H21   H   4.7514   -1.8502   31   bmse000011   1    
     H22   H   5.4795   -2.1744   32   bmse000011   1    
     H31   H   8.0953   -3.0271   33   bmse000011   1    
     H32   H   8.2663   -1.9473   34   bmse000011   1    

   stop_

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

     P20   P1    BMRB     bmse000011   1    
     O13   O2    BMRB     bmse000011   1    
     O14   O3    BMRB     bmse000011   1    
     O15   O4    BMRB     bmse000011   1    
     O17   O5    BMRB     bmse000011   1    
     C2    C6    BMRB     bmse000011   1    
     C6    C7    BMRB     bmse000011   1    
     O9    O8    BMRB     bmse000011   1    
     C5    C9    BMRB     bmse000011   1    
     O8    O10   BMRB     bmse000011   1    
     C4    C11   BMRB     bmse000011   1    
     O7    O12   BMRB     bmse000011   1    
     C3    C13   BMRB     bmse000011   1    
     O18   O14   BMRB     bmse000011   1    
     C1    C15   BMRB     bmse000011   1    
     O16   O16   BMRB     bmse000011   1    
     P19   P17   BMRB     bmse000011   1    
     O10   O18   BMRB     bmse000011   1    
     O11   O19   BMRB     bmse000011   1    
     O12   O20   BMRB     bmse000011   1    
     H33   H21   BMRB     bmse000011   1    
     H34   H22   BMRB     bmse000011   1    
     H23   H23   BMRB     bmse000011   1    
     H24   H24   BMRB     bmse000011   1    
     H30   H25   BMRB     bmse000011   1    
     H27   H26   BMRB     bmse000011   1    
     H29   H27   BMRB     bmse000011   1    
     H26   H28   BMRB     bmse000011   1    
     H28   H29   BMRB     bmse000011   1    
     H25   H30   BMRB     bmse000011   1    
     H21   H31   BMRB     bmse000011   1    
     H22   H32   BMRB     bmse000011   1    
     H31   H33   BMRB     bmse000011   1    
     H32   H34   BMRB     bmse000011   1    
     P20   P20   ALATIS   bmse000011   1    
     O13   O13   ALATIS   bmse000011   1    
     O14   O14   ALATIS   bmse000011   1    
     O15   O15   ALATIS   bmse000011   1    
     O17   O17   ALATIS   bmse000011   1    
     C2    C2    ALATIS   bmse000011   1    
     C6    C6    ALATIS   bmse000011   1    
     O9    O9    ALATIS   bmse000011   1    
     C5    C5    ALATIS   bmse000011   1    
     O8    O8    ALATIS   bmse000011   1    
     C4    C4    ALATIS   bmse000011   1    
     O7    O7    ALATIS   bmse000011   1    
     C3    C3    ALATIS   bmse000011   1    
     O18   O18   ALATIS   bmse000011   1    
     C1    C1    ALATIS   bmse000011   1    
     O16   O16   ALATIS   bmse000011   1    
     P19   P19   ALATIS   bmse000011   1    
     O10   O10   ALATIS   bmse000011   1    
     O11   O11   ALATIS   bmse000011   1    
     O12   O12   ALATIS   bmse000011   1    
     H33   H33   ALATIS   bmse000011   1    
     H34   H34   ALATIS   bmse000011   1    
     H23   H23   ALATIS   bmse000011   1    
     H24   H24   ALATIS   bmse000011   1    
     H30   H30   ALATIS   bmse000011   1    
     H27   H27   ALATIS   bmse000011   1    
     H29   H29   ALATIS   bmse000011   1    
     H26   H26   ALATIS   bmse000011   1    
     H28   H28   ALATIS   bmse000011   1    
     H25   H25   ALATIS   bmse000011   1    
     H21   H21   ALATIS   bmse000011   1    
     H22   H22   ALATIS   bmse000011   1    
     H31   H31   ALATIS   bmse000011   1    
     H32   H32   ALATIS   bmse000011   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   DOUB   P20   O13   bmse000011   1    
     2    covalent   SING   P20   O14   bmse000011   1    
     3    covalent   SING   P20   O15   bmse000011   1    
     4    covalent   SING   P20   O17   bmse000011   1    
     5    covalent   SING   O14   H33   bmse000011   1    
     6    covalent   SING   O15   H34   bmse000011   1    
     7    covalent   SING   O17   C2    bmse000011   1    
     8    covalent   SING   C6    C2    bmse000011   1    
     9    covalent   SING   C2    H23   bmse000011   1    
     10   covalent   SING   C2    H24   bmse000011   1    
     11   covalent   SING   C6    O9    bmse000011   1    
     12   covalent   SING   C6    C5    bmse000011   1    
     13   covalent   SING   C6    O18   bmse000011   1    
     14   covalent   SING   O9    H30   bmse000011   1    
     15   covalent   SING   C5    O8    bmse000011   1    
     16   covalent   SING   C5    C4    bmse000011   1    
     17   covalent   SING   C5    H27   bmse000011   1    
     18   covalent   SING   O8    H29   bmse000011   1    
     19   covalent   SING   C4    O7    bmse000011   1    
     20   covalent   SING   C4    C3    bmse000011   1    
     21   covalent   SING   C4    H26   bmse000011   1    
     22   covalent   SING   O7    H28   bmse000011   1    
     23   covalent   SING   C3    O18   bmse000011   1    
     24   covalent   SING   C3    C1    bmse000011   1    
     25   covalent   SING   C3    H25   bmse000011   1    
     26   covalent   SING   C1    O16   bmse000011   1    
     27   covalent   SING   C1    H21   bmse000011   1    
     28   covalent   SING   C1    H22   bmse000011   1    
     29   covalent   SING   O16   P19   bmse000011   1    
     30   covalent   DOUB   P19   O10   bmse000011   1    
     31   covalent   SING   P19   O11   bmse000011   1    
     32   covalent   SING   P19   O12   bmse000011   1    
     33   covalent   SING   O11   H31   bmse000011   1    
     34   covalent   SING   O12   H32   bmse000011   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          85164864      sid                 D-Fructose-1,6-bisphosphate   'matching entry'   bmse000011   1    
     no   PubChem          7752          sid                 D-Fructose-1,6-bisphosphate   'matching entry'   bmse000011   1    
     no   PubChem          10267         cid                 D-Fructose-1,6-bisphosphate   'matching entry'   bmse000011   1    
     no   KEGG             C05378        'compound ID'       D-Fructose-1,6-bisphosphate   'matching entry'   bmse000011   1    
     no   'CAS Registry'   125740-83-2   'registry number'   D-Fructose-1,6-bisphosphate   'matching entry'   bmse000011   1    
     no   'CAS Registry'   15499-52-2    'registry number'   D-Fructose-1,6-bisphosphate   'matching entry'   bmse000011   1    
     no   'CAS Registry'   23558-08-9    'registry number'   D-Fructose-1,6-bisphosphate   'matching entry'   bmse000011   1    
     no   'CAS Registry'   23784-19-2    'registry number'   D-Fructose-1,6-bisphosphate   'matching entry'   bmse000011   1    
     no   'CAS Registry'   26177-85-5    'registry number'   D-Fructose-1,6-bisphosphate   'matching entry'   bmse000011   1    
     no   'CAS Registry'   34378-77-3    'registry number'   D-Fructose-1,6-bisphosphate   'matching entry'   bmse000011   1    
     no   'CAS Registry'   38099-82-0    'registry number'   D-Fructose-1,6-bisphosphate   'matching entry'   bmse000011   1    
     no   'CAS Registry'   4004-40-4     'registry number'   D-Fructose-1,6-bisphosphate   'matching entry'   bmse000011   1    
     no   'CAS Registry'   488-69-7      'registry number'   D-Fructose-1,6-bisphosphate   'matching entry'   bmse000011   1    
     no   'CAS Registry'   6035-52-5     'registry number'   D-Fructose-1,6-bisphosphate   'matching entry'   bmse000011   1    
     no   'CAS Registry'   6055-82-9     'registry number'   D-Fructose-1,6-bisphosphate   'matching entry'   bmse000011   1    
     no   'CAS Registry'   77-82-7       'registry number'   D-Fructose-1,6-bisphosphate   'matching entry'   bmse000011   1    
     no   CHEBI            28013         ?                   D-Fructose-1,6-bisphosphate   'matching entry'   bmse000011   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   bmse000011   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000011
   _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   'beta-D-Fructose 1,6-bisphosphate'   'natural abundance'   1   $D_fructose_1_6_bisphosphate   Solute      100   mM   Sigma   'd-fructose-1,6-bisphosphate sodium salt'   f4757   bmse000011   1    
     2   D2O                                  ?                     1   ?                              Solvent     100   %    ?       ?                                           ?       bmse000011   1    
     3   'sodium phosphate'                   ?                     1   ?                              Buffer      50    mM   ?       ?                                           ?       bmse000011   1    
     4   'sodium azide'                       ?                     1   ?                              Cytocide    500   uM   ?       ?                                           ?       bmse000011   1    
     5   DSS                                  ?                     1   ?                              Reference   500   uM   ?       ?                                           ?       bmse000011   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      bmse000011
   _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   bmse000011   1    
     temperature   298   K    bmse000011   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000011
   _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'   bmse000011   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Processing   bmse000011   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000011
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000011   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000011   2    
     Processing        bmse000011   2    
     'Data analysis'   bmse000011   2    
     'Peak picking'    bmse000011   2    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      bmse000011
   _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'   bmse000011   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000011   3    
     'Peak picking'    bmse000011   3    

   stop_

save_

save_software_4
   _Software.Sf_category   software
   _Software.Sf_framecode  software_4
   _Software.Entry_ID      bmse000011
   _Software.ID            4
   _Software.Name          NUTS
   _Software.Version       '1D Version - 20060331'

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Acorn NMR Inc.'   bmse000011   4    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000011   4    
     'Peak picking'    bmse000011   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        bmse000011
   _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      bmse000011
   _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   bmse000011   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000011   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000011   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000011   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000011   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000011   1    

   stop_

   loop_
      _Experiment_file.Experiment_ID
      _Experiment_file.Name
      _Experiment_file.Type
      _Experiment_file.Directory_path
      _Experiment_file.Details
      _Experiment_file.Entry_ID
      _Experiment_file.Experiment_list_ID

     1   1                 text/directory   nmr/set01/          'NMR experiment directory'   bmse000011   1    
     1   1H.png            image/png        nmr/set01/spectra   'Spectral image'             bmse000011   1    
     2   2                 text/directory   nmr/set01/          'NMR experiment directory'   bmse000011   1    
     2   HH_TOCSY.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000011   1    
     3   3                 text/directory   nmr/set01/          'NMR experiment directory'   bmse000011   1    
     4   4                 text/directory   nmr/set01/          'NMR experiment directory'   bmse000011   1    
     4   DEPT_90.png       image/png        nmr/set01/spectra   'Spectral image'             bmse000011   1    
     5   5                 text/directory   nmr/set01/          'NMR experiment directory'   bmse000011   1    
     5   DEPT_135.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000011   1    
     6   6                 text/directory   nmr/set01/          'NMR experiment directory'   bmse000011   1    
     6   1H_13C_HSQC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000011   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      bmse000011
   _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   bmse000011   1    
     C   13   DSS   'methyl protons'   ppm   0.00   ?          indirect   0.251449530   bmse000011   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                     bmse000011
   _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   bmse000011   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000011   1    
     3   '1D 13C'             1   $sample_1   bmse000011   1    
     4   '1D DEPT90'          1   $sample_1   bmse000011   1    
     5   '1D DEPT135'         1   $sample_1   bmse000011   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000011   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   bmse000011   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   C2    C   13   68.348   1   C6    bmse000011   1    
     2    1   1   1   C5    C   13   78.463   1   C9    bmse000011   1    
     3    1   1   1   C4    C   13   76.802   1   C11   bmse000011   1    
     4    1   1   1   C3    C   13   82.366   1   C13   bmse000011   1    
     5    1   1   1   C1    C   13   67.007   1   C15   bmse000011   1    
     6    1   1   1   H23   H   1    3.777    1   H23   bmse000011   1    
     7    1   1   1   H24   H   1    3.777    1   H24   bmse000011   1    
     8    1   1   1   H27   H   1    4.177    1   H26   bmse000011   1    
     9    1   1   1   H26   H   1    4.19     1   H28   bmse000011   1    
     10   1   1   1   H25   H   1    3.925    1   H30   bmse000011   1    
     11   1   1   1   H21   H   1    3.895    1   H31   bmse000011   1    
     12   1   1   1   H22   H   1    3.895    1   H32   bmse000011   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                       bmse000011
   _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   bmse000011   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   bmse000011   1    
     2   $software_4   bmse000011   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000011   1    
     2   bmse000011   1    
     3   bmse000011   1    
     4   bmse000011   1    
     5   bmse000011   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   4.19    m   bmse000011   1    
     2   1   4.177   m   bmse000011   1    
     3   1   3.925   s   bmse000011   1    
     4   1   3.895   m   bmse000011   1    
     5   1   3.777   s   bmse000011   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.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   4.19    1   1   1   H26   bmse000011   1    
     2   1   4.177   1   1   1   H27   bmse000011   1    
     3   1   3.925   1   1   1   H25   bmse000011   1    
     4   1   3.895   1   1   1   H21   bmse000011   1    
     4   1   3.895   1   1   1   H22   bmse000011   1    
     5   1   3.777   1   1   1   H23   bmse000011   1    
     5   1   3.777   1   1   1   H24   bmse000011   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000011   1    
     2    bmse000011   1    
     3    bmse000011   1    
     4    bmse000011   1    
     5    bmse000011   1    
     6    bmse000011   1    
     7    bmse000011   1    
     8    bmse000011   1    
     9    bmse000011   1    
     10   bmse000011   1    
     11   bmse000011   1    
     12   bmse000011   1    
     13   bmse000011   1    
     14   bmse000011   1    
     15   bmse000011   1    
     16   bmse000011   1    
     17   bmse000011   1    

   stop_

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

     1    0.559   Height   bmse000011   1    
     2    1.920   Height   bmse000011   1    
     3    3.343   Height   bmse000011   1    
     4    0.364   Height   bmse000011   1    
     5    0.853   Height   bmse000011   1    
     6    0.377   Height   bmse000011   1    
     7    2.268   Height   bmse000011   1    
     8    2.865   Height   bmse000011   1    
     9    2.344   Height   bmse000011   1    
     10   1.176   Height   bmse000011   1    
     11   1.702   Height   bmse000011   1    
     12   1.345   Height   bmse000011   1    
     13   0.826   Height   bmse000011   1    
     14   0.717   Height   bmse000011   1    
     15   0.633   Height   bmse000011   1    
     16   1.313   Height   bmse000011   1    
     17   2.013   Height   bmse000011   1    

   stop_

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

     1    1   4.210   bmse000011   1    
     2    1   4.190   bmse000011   1    
     3    1   4.173   bmse000011   1    
     4    1   4.070   bmse000011   1    
     5    1   4.060   bmse000011   1    
     6    1   4.042   bmse000011   1    
     7    1   3.926   bmse000011   1    
     8    1   3.918   bmse000011   1    
     9    1   3.907   bmse000011   1    
     10   1   3.887   bmse000011   1    
     11   1   3.872   bmse000011   1    
     12   1   3.857   bmse000011   1    
     13   1   3.842   bmse000011   1    
     14   1   3.827   bmse000011   1    
     15   1   3.806   bmse000011   1    
     16   1   3.784   bmse000011   1    
     17   1   3.771   bmse000011   1    

   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                       bmse000011
   _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   bmse000011   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   bmse000011   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000011   3    
     2   bmse000011   3    
     3   bmse000011   3    
     4   bmse000011   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   82.367   d   bmse000011   3    
     2   1   79.419   s   bmse000011   3    
     3   1   78.468   s   bmse000011   3    
     4   1   76.814   s   bmse000011   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   82.367   1   1   1   C3   bmse000011   3    
     3   1   78.468   1   1   1   C5   bmse000011   3    
     4   1   76.814   1   1   1   C4   bmse000011   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                       bmse000011
   _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   bmse000011   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   bmse000011   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000011   4    
     2   bmse000011   4    
     3   bmse000011   4    
     4   bmse000011   4    
     5   bmse000011   4    
     6   bmse000011   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   82.369   positive   d   bmse000011   4    
     2   1   79.419   positive   s   bmse000011   4    
     3   1   78.468   positive   s   bmse000011   4    
     4   1   76.814   positive   s   bmse000011   4    
     5   1   68.355   negative   d   bmse000011   4    
     6   1   67.011   negative   d   bmse000011   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   82.369   1   1   1   C3   bmse000011   4    
     3   1   78.468   1   1   1   C5   bmse000011   4    
     4   1   76.814   1   1   1   C4   bmse000011   4    
     5   1   68.355   1   1   1   C2   bmse000011   4    
     6   1   67.011   1   1   1   C1   bmse000011   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                       bmse000011
   _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   bmse000011   5    
     2   C   13   'Full C'   5534.03431101273   bmse000011   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   bmse000011   5    
     3   $software_3   bmse000011   5    

   stop_

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

     1   '1 bond'   bmse000011   5    
     2   ?          bmse000011   5    
     3   ?          bmse000011   5    
     4   ?          bmse000011   5    
     5   ?          bmse000011   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   3.926    bmse000011   5    
     1   2   82.414   bmse000011   5    
     2   1   4.178    bmse000011   5    
     2   2   78.564   bmse000011   5    
     3   1   4.189    bmse000011   5    
     3   2   76.899   bmse000011   5    
     4   1   3.777    bmse000011   5    
     4   2   68.463   bmse000011   5    
     5   1   3.893    bmse000011   5    
     5   2   67.043   bmse000011   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.Details
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   3.926    1   1   1   H25   'Long range coupling with peak(s) 3'   bmse000011   5    
     1   2   82.414   1   1   1   C3    ?                                      bmse000011   5    
     2   1   4.178    1   1   1   H27   ?                                      bmse000011   5    
     2   2   78.564   1   1   1   C5    ?                                      bmse000011   5    
     3   1   4.189    1   1   1   H26   'Long range coupling with peak(s) 1'   bmse000011   5    
     3   2   76.899   1   1   1   C4    ?                                      bmse000011   5    
     4   1   3.777    1   1   1   H23   ?                                      bmse000011   5    
     4   1   3.777    1   1   1   H24   ?                                      bmse000011   5    
     4   2   68.463   1   1   1   C2    ?                                      bmse000011   5    
     5   1   3.893    1   1   1   H21   ?                                      bmse000011   5    
     5   1   3.893    1   1   1   H22   ?                                      bmse000011   5    
     5   2   67.043   1   1   1   C1    ?                                      bmse000011   5    

   stop_

save_