data_bmse000771

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000771
   _Entry.Title                         pyromellitic_acid
   _Entry.Version_type                  update
   _Entry.Submission_date               2010-09-02
   _Entry.Accession_date                2010-09-02
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2010-09-02
   _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/BMSE000771
   _Entry.BMRB_internal_directory_name  pyromellitic_acid

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

     1   Francisca   Jofre      ?    bmse000771    
     2   Mark        Anderson   E.   bmse000771    
     3   John        Markley    L.   bmse000771    
     4   Ravi        Rapolu     ?    bmse000771    

   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   bmse000771    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000771    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   10   bmse000771    
     '1H chemical shifts'    2    bmse000771    

   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    .   .   2010-09-02   2010-09-02   original   BMRB   'Original spectra from MMC'                                                            bmse000771    
     2    .   .   2010-10-08   2010-09-02   update     BMRB   'Removed empty loops for database compliance'                                          bmse000771    
     3    .   .   2010-10-12   2010-09-02   update     BMRB   'Corrected C Atom_group in chem shift reference'                                       bmse000771    
     4    .   .   2010-11-16   2010-09-02   update     BMRB   'Updated chem comp Paramagnetic and Aromatic'                                          bmse000771    
     5    .   .   2010-11-30   2010-09-02   update     BMRB   'Added 1 PDB ID to Chem_comp_db_link'                                                  bmse000771    
     6    .   .   2011-04-04   2010-09-02   update     BMRB   'Added Provenance tag to chem_comp'                                                    bmse000771    
     7    .   .   2011-09-09   2010-09-02   update     BMRB   'Brought up to date with latest Dictionary'                                            bmse000771    
     8    .   .   2011-12-14   2010-09-02   update     BMRB   'Set Assembly.Name to match Chem_comp.name'                                            bmse000771    
     9    .   .   2011-12-16   2010-09-02   update     BMRB   'Standardized solvent'                                                                 bmse000771    
     10   .   .   2012-04-20   2010-09-02   update     BMRB   'Updating or adding transitions and assignments - again'                               bmse000771    
     11   .   .   2012-07-24   2010-09-02   update     BMRB   'Fixed potential erros in assigned chemical shifts'                                    bmse000771    
     12   .   .   2012-09-13   2010-09-02   update     BMRB   'Added PubChem SID 111677896 to database loop'                                         bmse000771    
     13   .   .   2012-10-17   2010-09-02   update     BMRB   'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000771    
     14   .   .   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000771    
     15   .   .   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse000771    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000771
   _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.   bmse000771   1    
     2    T.   Barrett      T.   ?    bmse000771   1    
     3    D.   Benson       D.   A.   bmse000771   1    
     4    S.   Bryant       S.   H.   bmse000771   1    
     5    K.   Canese       K.   ?    bmse000771   1    
     6    V.   Chetvenin    V.   ?    bmse000771   1    
     7    D.   Church       D.   M.   bmse000771   1    
     8    M.   DiCuccio     M.   ?    bmse000771   1    
     9    R.   Edgar        R.   ?    bmse000771   1    
     10   S.   Federhen     S.   ?    bmse000771   1    
     11   L.   Geer         L.   Y.   bmse000771   1    
     12   W.   Helmberg     W.   ?    bmse000771   1    
     13   Y.   Kapustin     Y.   ?    bmse000771   1    
     14   D.   Kenton       D.   L.   bmse000771   1    
     15   O.   Khovayko     O.   ?    bmse000771   1    
     16   D.   Lipman       D.   J.   bmse000771   1    
     17   T.   Madden       T.   L.   bmse000771   1    
     18   D.   Maglott      D.   R.   bmse000771   1    
     19   J.   Ostell       J.   ?    bmse000771   1    
     20   K.   Pruitt       K.   D.   bmse000771   1    
     21   G.   Schuler      G.   D.   bmse000771   1    
     22   L.   Schriml      L.   M.   bmse000771   1    
     23   E.   Sequeira     E.   ?    bmse000771   1    
     24   S.   Sherry       S.   T.   bmse000771   1    
     25   K.   Sirotkin     K.   ?    bmse000771   1    
     26   A.   Souvorov     A.   ?    bmse000771   1    
     27   G.   Starchenko   G.   ?    bmse000771   1    
     28   T.   Suzek        T.   O.   bmse000771   1    
     29   R.   Tatusov      R.   ?    bmse000771   1    
     30   T.   Tatusova     T.   A.   bmse000771   1    
     31   L.   Bagner       L.   ?    bmse000771   1    
     32   E.   Yaschenko    E.   ?    bmse000771   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000771
   _Assembly.ID                    1
   _Assembly.Name                  'Pyromellitic acid'
   _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   'Pyromellitic acid'   1   $Pyromellitic-acid   yes   native   no   no   bmse000771   1    

   stop_

save_

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

save_Pyromellitic-acid
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     Pyromellitic-acid
   _Entity.Entry_ID                         bmse000771
   _Entity.ID                               1
   _Entity.Name                             'Pyromellitic acid'
   _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   bmse000771   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      bmse000771
   _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   $Pyromellitic-acid   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000771   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      bmse000771
   _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   $Pyromellitic-acid   'chemical synthesis'   bmse000771   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                     bmse000771
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         'Pyromellitic acid'
   _Chem_comp.Type                         non-polymer
   _Chem_comp.BMRB_code                    bmse000771
   _Chem_comp.InChI_code                   InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     yes
   _Chem_comp.Formula                      'C10 H6 O8'
   _Chem_comp.Formula_weight               254.14984
   _Chem_comp.Formula_mono_iso_wt_nat      254.0062671694
   _Chem_comp.Formula_mono_iso_wt_13C      264.0398155474
   _Chem_comp.Formula_mono_iso_wt_15N      254.0062671694
   _Chem_comp.Formula_mono_iso_wt_13C_15N  264.0398155474
   _Chem_comp.Image_file_name              bmse000771.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000771.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

     '1,2,4,5-Benzene-tetracarboxylic acid'   synonym   bmse000771   1    
     '1,2,4,5-Benzenetetracarboxylic acid'    synonym   bmse000771   1    
     'Pyromellitic acid'                      synonym   bmse000771   1    
     PMA                                      synonym   bmse000771   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/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
;
INCHI   na       na      bmse000771   1    
     InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)    INCHI   ALATIS   3.003   bmse000771   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

     'benzene-1,2,4,5-tetracarboxylic acid'   PUBCHEM_IUPAC_NAME               bmse000771   1    
     'pyromellitic acid'                      PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000771   1    
     'benzene-1,2,4,5-tetracarboxylic acid'   PUBCHEM_IUPAC_OPENEYE_NAME       bmse000771   1    
     'benzene-1,2,4,5-tetracarboxylic acid'   PUBCHEM_IUPAC_CAS_NAME           bmse000771   1    
     'benzene-1,2,4,5-tetracarboxylic acid'   PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000771   1    

   stop_

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

     canonical   C1=C(C(=CC(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O   bmse000771   1    
     isomeric    C1=C(C(=CC(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O   bmse000771   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

     O11   O   6.0010   2.5000    1    bmse000771   1    
     O15   O   2.5369   0.5000    2    bmse000771   1    
     O13   O   7.7331   -0.5000   3    bmse000771   1    
     O17   O   4.2690   -2.5000   4    bmse000771   1    
     O12   O   4.2690   2.5000    5    bmse000771   1    
     O16   O   3.4030   2.0000    6    bmse000771   1    
     O14   O   6.8671   -2.0000   7    bmse000771   1    
     O18   O   6.0010   -2.5000   8    bmse000771   1    
     C3    C   5.1350   1.0000    9    bmse000771   1    
     C5    C   4.2690   0.5000    10   bmse000771   1    
     C4    C   6.0010   -0.5000   11   bmse000771   1    
     C6    C   5.1350   -1.0000   12   bmse000771   1    
     C1    C   6.0010   0.5000    13   bmse000771   1    
     C2    C   4.2690   -0.5000   14   bmse000771   1    
     C7    C   5.1350   2.0000    15   bmse000771   1    
     C9    C   3.4030   1.0000    16   bmse000771   1    
     C8    C   6.8671   -1.0000   17   bmse000771   1    
     C10   C   5.1350   -2.0000   18   bmse000771   1    
     H19   H   6.5380   0.8100    19   bmse000771   1    
     H20   H   3.7320   -0.8100   20   bmse000771   1    
     H23   H   2.0000   0.8100    21   bmse000771   1    
     H21   H   6.0010   3.1200    22   bmse000771   1    
     H22   H   8.2700   -0.8100   23   bmse000771   1    
     H24   H   4.2690   -3.1200   24   bmse000771   1    

   stop_

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

     O11   O1    BMRB     bmse000771   1    
     O15   O2    BMRB     bmse000771   1    
     O13   O3    BMRB     bmse000771   1    
     O17   O4    BMRB     bmse000771   1    
     O12   O5    BMRB     bmse000771   1    
     O16   O6    BMRB     bmse000771   1    
     O14   O7    BMRB     bmse000771   1    
     O18   O8    BMRB     bmse000771   1    
     C3    C9    BMRB     bmse000771   1    
     C5    C10   BMRB     bmse000771   1    
     C4    C11   BMRB     bmse000771   1    
     C6    C12   BMRB     bmse000771   1    
     C1    C13   BMRB     bmse000771   1    
     C2    C14   BMRB     bmse000771   1    
     C7    C15   BMRB     bmse000771   1    
     C9    C16   BMRB     bmse000771   1    
     C8    C17   BMRB     bmse000771   1    
     C10   C18   BMRB     bmse000771   1    
     H19   H19   BMRB     bmse000771   1    
     H20   H20   BMRB     bmse000771   1    
     H23   H21   BMRB     bmse000771   1    
     H21   H22   BMRB     bmse000771   1    
     H22   H23   BMRB     bmse000771   1    
     H24   H24   BMRB     bmse000771   1    
     O11   O11   ALATIS   bmse000771   1    
     O15   O15   ALATIS   bmse000771   1    
     O13   O13   ALATIS   bmse000771   1    
     O17   O17   ALATIS   bmse000771   1    
     O12   O12   ALATIS   bmse000771   1    
     O16   O16   ALATIS   bmse000771   1    
     O14   O14   ALATIS   bmse000771   1    
     O18   O18   ALATIS   bmse000771   1    
     C3    C3    ALATIS   bmse000771   1    
     C5    C5    ALATIS   bmse000771   1    
     C4    C4    ALATIS   bmse000771   1    
     C6    C6    ALATIS   bmse000771   1    
     C1    C1    ALATIS   bmse000771   1    
     C2    C2    ALATIS   bmse000771   1    
     C7    C7    ALATIS   bmse000771   1    
     C9    C9    ALATIS   bmse000771   1    
     C8    C8    ALATIS   bmse000771   1    
     C10   C10   ALATIS   bmse000771   1    
     H19   H19   ALATIS   bmse000771   1    
     H20   H20   ALATIS   bmse000771   1    
     H23   H23   ALATIS   bmse000771   1    
     H21   H21   ALATIS   bmse000771   1    
     H22   H22   ALATIS   bmse000771   1    
     H24   H24   ALATIS   bmse000771   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   O11   C7    bmse000771   1    
     2    covalent   SING   O11   H21   bmse000771   1    
     3    covalent   SING   O15   C9    bmse000771   1    
     4    covalent   SING   O15   H23   bmse000771   1    
     5    covalent   SING   O13   C8    bmse000771   1    
     6    covalent   SING   O13   H22   bmse000771   1    
     7    covalent   SING   O17   C10   bmse000771   1    
     8    covalent   SING   O17   H24   bmse000771   1    
     9    covalent   DOUB   O12   C7    bmse000771   1    
     10   covalent   DOUB   O16   C9    bmse000771   1    
     11   covalent   DOUB   O14   C8    bmse000771   1    
     12   covalent   DOUB   O18   C10   bmse000771   1    
     13   covalent   DOUB   C3    C5    bmse000771   1    
     14   covalent   SING   C3    C1    bmse000771   1    
     15   covalent   SING   C3    C7    bmse000771   1    
     16   covalent   SING   C5    C2    bmse000771   1    
     17   covalent   SING   C5    C9    bmse000771   1    
     18   covalent   SING   C4    C6    bmse000771   1    
     19   covalent   DOUB   C4    C1    bmse000771   1    
     20   covalent   SING   C4    C8    bmse000771   1    
     21   covalent   DOUB   C6    C2    bmse000771   1    
     22   covalent   SING   C6    C10   bmse000771   1    
     23   covalent   SING   C1    H19   bmse000771   1    
     24   covalent   SING   C2    H20   bmse000771   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                    111677896   sid                    'Pyromellitic acid'   'matching entry'   bmse000771   1    
     yes   PubChem                    6961        cid                    'Pyromellitic acid'   'matching entry'   bmse000771   1    
     yes   MMCD                       cq_15028    ?                      'Pyromellitic acid'   'matching entry'   bmse000771   1    
     no    PubChem                    607590      sid                    'Pyromellitic acid'   'matching entry'   bmse000771   1    
     no    PubChem                    26705686    sid                    'Pyromellitic acid'   'matching entry'   bmse000771   1    
     no    PubChem                    10537528    sid                    'Pyromellitic acid'   'matching entry'   bmse000771   1    
     no    'CAS Registry'             89-05-4     'registry number'      'Pyromellitic acid'   'matching entry'   bmse000771   1    
     no    MMDB                       49141.5     ?                      'Pyromellitic acid'   'matching entry'   bmse000771   1    
     no    NIAID                      018150      ?                      'Pyromellitic acid'   'matching entry'   bmse000771   1    
     no    'NIST Chemistry WebBook'   555068610   ?                      'Pyromellitic acid'   'matching entry'   bmse000771   1    
     no    PDB                        PMA         'Chemical Component'   'Pyromellitic acid'   'matching entry'   bmse000771   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   bmse000771   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000771
   _Sample.ID            1
   _Sample.Type          solution

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

     1   'Pyromellitic acid'   'natural abundance'   1   $Pyromellitic-acid   Solute      100    mM   sigma/aldrich   'Pyromellitic acid'   bmse000771   1    
     2   methanol              '100% deuterated'     ?   ?                    Solvent     100    %    ?               ?                     bmse000771   1    
     3   TMS                   ?                     ?   ?                    Reference   0.05   mM   ?               ?                     bmse000771   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      bmse000771
   _Sample_condition_list.ID            1

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

     pH            n/a   pH   bmse000771   1    
     temperature   298   K    bmse000771   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000771
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000771   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000771   1    
     Processing        bmse000771   1    
     'Data analysis'   bmse000771   1    
     'Peak picking'    bmse000771   1    

   stop_

save_

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

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

save_Bruker_DMX_500
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_500
   _NMR_spectrometer.Entry_ID        bmse000771
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  500

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse000771
   _Experiment_list.ID            1

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

     1   '1D 1H'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000771   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000771   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000771   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000771   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000771   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000771   1    
     7   '2D [1H,13C]-HMBC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000771   1    
     8   '2D [1H,1H]-COSY'    yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000771   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'   bmse000771   1    
     1   1H.png            image/png        nmr/set01/spectra   'Spectral image'             bmse000771   1    
     2   HH_TOCSY          text/directory   nmr/set01/          'NMR experiment directory'   bmse000771   1    
     2   HH_TOCSY.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000771   1    
     3   13C               text/directory   nmr/set01/          'NMR experiment directory'   bmse000771   1    
     3   13C.png           image/png        nmr/set01/spectra   'Spectral image'             bmse000771   1    
     4   DEPT_90           text/directory   nmr/set01/          'NMR experiment directory'   bmse000771   1    
     4   DEPT_90.png       image/png        nmr/set01/spectra   'Spectral image'             bmse000771   1    
     5   DEPT_135          text/directory   nmr/set01/          'NMR experiment directory'   bmse000771   1    
     5   DEPT_135.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000771   1    
     6   1H_13C_HSQC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000771   1    
     6   1H_13C_HSQC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000771   1    
     7   1H_13C_HMBC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000771   1    
     7   1H_13C_HMBC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000771   1    
     8   HH_COSY           text/directory   nmr/set01/          'NMR experiment directory'   bmse000771   1    
     8   HH_COSY.png       image/png        nmr/set01/spectra   'Spectral image'             bmse000771   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      bmse000771
   _Chem_shift_reference.ID            1

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

     H   1    TMS   'methyl protons'   ppm   0.00   internal   direct   1.000000000   bmse000771   1    
     C   13   TMS   'methyl carbon'    ppm   0.00   internal   direct   1.000000000   bmse000771   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                     bmse000771
   _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   bmse000771   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000771   1    
     3   '1D 13C'             1   $sample_1   bmse000771   1    
     4   '1D DEPT90'          1   $sample_1   bmse000771   1    
     5   '1D DEPT135'         1   $sample_1   bmse000771   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000771   1    
     7   '2D [1H,13C]-HMBC'   1   $sample_1   bmse000771   1    
     8   '2D [1H,1H]-COSY'    1   $sample_1   bmse000771   1    

   stop_

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

     1   $software_1   bmse000771   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   C3    C   13   136.316   1   C9    bmse000771   1    
     2    1   1   1   C5    C   13   136.316   1   C10   bmse000771   1    
     3    1   1   1   C4    C   13   136.316   1   C11   bmse000771   1    
     4    1   1   1   C6    C   13   136.316   1   C12   bmse000771   1    
     5    1   1   1   C1    C   13   130.353   1   C13   bmse000771   1    
     6    1   1   1   C2    C   13   130.353   1   C14   bmse000771   1    
     7    1   1   1   C7    C   13   169.671   1   C15   bmse000771   1    
     8    1   1   1   C9    C   13   169.671   1   C16   bmse000771   1    
     9    1   1   1   C8    C   13   169.671   1   C17   bmse000771   1    
     10   1   1   1   C10   C   13   169.671   1   C18   bmse000771   1    
     11   1   1   1   H19   H   1    8.036     1   H19   bmse000771   1    
     12   1   1   1   H20   H   1    8.036     1   H20   bmse000771   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                       bmse000771
   _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'   6493.50649350649   bmse000771   1    

   stop_

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

     1   $software_1   bmse000771   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000771   1    

   stop_

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

     1   1   0.5   integration   bmse000771   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   8.036   s   bmse000771   1    

   stop_

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

     1   1   8.036   1   1   1   1   H19   bmse000771   1    
     1   1   8.036   1   1   1   1   H20   bmse000771   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse000771   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   15.00   Height   bmse000771   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   8.0357   bmse000771   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                       bmse000771
   _Spectral_peak_list.ID                             2
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  3
   _Spectral_peak_list.Experiment_name                '1D 13C'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   29761.9047619048   bmse000771   2    

   stop_

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

     1   $software_1   bmse000771   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000771   2    
     2   bmse000771   2    
     3   bmse000771   2    

   stop_

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

     1   1   169.671   bmse000771   2    
     2   1   136.316   bmse000771   2    
     3   1   130.353   bmse000771   2    

   stop_

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

     1   1   169.671   1   1   1   1   C7    bmse000771   2    
     1   1   169.671   1   1   1   1   C9    bmse000771   2    
     1   1   169.671   1   1   1   1   C8    bmse000771   2    
     1   1   169.671   1   1   1   1   C10   bmse000771   2    
     2   1   136.316   1   1   1   1   C5    bmse000771   2    
     2   1   136.316   1   1   1   1   C4    bmse000771   2    
     2   1   136.316   1   1   1   1   C6    bmse000771   2    
     2   1   136.316   1   1   1   1   C3    bmse000771   2    
     3   1   130.353   1   1   1   1   C1    bmse000771   2    
     3   1   130.353   1   1   1   1   C2    bmse000771   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse000771   2    
     2   bmse000771   2    
     3   bmse000771   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   1.53   Height   bmse000771   2    
     2   1.73   Height   bmse000771   2    
     3   1.69   Height   bmse000771   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   169.6708   bmse000771   2    
     2   1   136.3157   bmse000771   2    
     3   1   130.3534   bmse000771   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                       bmse000771
   _Spectral_peak_list.ID                             3
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  4
   _Spectral_peak_list.Experiment_name                '1D DEPT90'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   29761.9047619048   bmse000771   3    

   stop_

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

     1   $software_1   bmse000771   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000771   3    

   stop_

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

     1   1   130.356   bmse000771   3    

   stop_

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

     1   1   130.356   1   1   1   1   C1   bmse000771   3    
     1   1   130.356   1   1   1   1   C2   bmse000771   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                       bmse000771
   _Spectral_peak_list.ID                             4
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  5
   _Spectral_peak_list.Experiment_name                '1D DEPT135'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   29761.9047619048   bmse000771   4    

   stop_

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

     1   $software_1   bmse000771   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000771   4    

   stop_

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

     1   1   130.355   positive   bmse000771   4    

   stop_

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

     1   1   130.355   1   1   1   1   C1   bmse000771   4    
     1   1   130.355   1   1   1   1   C2   bmse000771   4    

   stop_

save_

save_spectral_peak_HSQC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_HSQC
   _Spectral_peak_list.Entry_ID                       bmse000771
   _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'   6493.50649350649   bmse000771   5    
     2   C   13   'Full C'   18854.049891114    bmse000771   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   bmse000771   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000771   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   8.039     bmse000771   5    
     1   2   130.374   bmse000771   5    

   stop_

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

     1   1   8.039     1   1   1   1   H19   1   bmse000771   5    
     1   1   8.039     1   1   1   1   H20   1   bmse000771   5    
     1   2   130.374   1   1   1   1   C1    1   bmse000771   5    
     1   2   130.374   1   1   1   1   C2    1   bmse000771   5    

   stop_

save_
