data_bmse000945

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000945
   _Entry.Title                         flavone
   _Entry.Version_type                  update
   _Entry.Submission_date               2012-04-13
   _Entry.Accession_date                2012-04-13
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2012-04-13
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.21
   _Entry.Original_NMR_STAR_version     3.1.1.21
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000945
   _Entry.BMRB_internal_directory_name  flavone

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

     1   Francisca   Jofre      ?    bmse000945    
     2   Mark        Anderson   E.   bmse000945    
     3   John        Markley    L.   bmse000945    

   stop_

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

     1   metabolomics   'National Magnetic Facility at Madison'   NMRFAM   bmse000945    
     2   metabolomics   'Biological Magnetic Resonance Bank'      BMRB     bmse000945    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000945    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   50   bmse000945    
     '1H chemical shifts'    31   bmse000945    

   stop_

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

     1    .   .   2012-04-13   2012-04-13   original   BMRB   'Original spectra from MMC'                                                            bmse000945    
     2    .   .   2012-06-05   2012-04-13   original   BMRB   'Removed bad 1H transitions'                                                           bmse000945    
     3    .   .   2012-06-06   2012-04-13   update     BMRB   'removed existing spectral peaks'                                                      bmse000945    
     4    .   .   2012-06-06   2012-04-13   update     BMRB   'Updating transitions; fixed peak description'                                         bmse000945    
     5    .   .   2012-06-21   2012-04-13   update     BMRB   'removed existing spectral peaks'                                                      bmse000945    
     6    .   .   2012-06-21   2012-04-13   update     BMRB   'Updating transitions; fixed peak description'                                         bmse000945    
     7    .   .   2012-07-24   2012-04-13   update     BMRB   'Fixed potential erros in assigned chemical shifts'                                    bmse000945    
     8    .   .   2012-09-13   2012-04-13   update     BMRB   'Added PubChem SID 144080946 to database loop'                                         bmse000945    
     9    .   .   2012-10-17   2012-04-13   update     BMRB   'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000945    
     10   .   .   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000945    
     11   .   .   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse000945    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000945
   _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.   bmse000945   1    
     2    T.   Barrett      T.   ?    bmse000945   1    
     3    D.   Benson       D.   A.   bmse000945   1    
     4    S.   Bryant       S.   H.   bmse000945   1    
     5    K.   Canese       K.   ?    bmse000945   1    
     6    V.   Chetvenin    V.   ?    bmse000945   1    
     7    D.   Church       D.   M.   bmse000945   1    
     8    M.   DiCuccio     M.   ?    bmse000945   1    
     9    R.   Edgar        R.   ?    bmse000945   1    
     10   S.   Federhen     S.   ?    bmse000945   1    
     11   L.   Geer         L.   Y.   bmse000945   1    
     12   W.   Helmberg     W.   ?    bmse000945   1    
     13   Y.   Kapustin     Y.   ?    bmse000945   1    
     14   D.   Kenton       D.   L.   bmse000945   1    
     15   O.   Khovayko     O.   ?    bmse000945   1    
     16   D.   Lipman       D.   J.   bmse000945   1    
     17   T.   Madden       T.   L.   bmse000945   1    
     18   D.   Maglott      D.   R.   bmse000945   1    
     19   J.   Ostell       J.   ?    bmse000945   1    
     20   K.   Pruitt       K.   D.   bmse000945   1    
     21   G.   Schuler      G.   D.   bmse000945   1    
     22   L.   Schriml      L.   M.   bmse000945   1    
     23   E.   Sequeira     E.   ?    bmse000945   1    
     24   S.   Sherry       S.   T.   bmse000945   1    
     25   K.   Sirotkin     K.   ?    bmse000945   1    
     26   A.   Souvorov     A.   ?    bmse000945   1    
     27   G.   Starchenko   G.   ?    bmse000945   1    
     28   T.   Suzek        T.   O.   bmse000945   1    
     29   R.   Tatusov      R.   ?    bmse000945   1    
     30   T.   Tatusova     T.   A.   bmse000945   1    
     31   L.   Bagner       L.   ?    bmse000945   1    
     32   E.   Yaschenko    E.   ?    bmse000945   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000945
   _Assembly.ID                    1
   _Assembly.Name                  Flavone
   _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   Flavone   1   $Flavone   yes   native   no   no   bmse000945   1    

   stop_

save_

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

save_Flavone
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     Flavone
   _Entity.Entry_ID                         bmse000945
   _Entity.ID                               1
   _Entity.Name                             Flavone
   _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   bmse000945   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      bmse000945
   _Entity_natural_src_list.ID            1

   loop_
      _Entity_natural_src.ID
      _Entity_natural_src.Entity_ID
      _Entity_natural_src.Entity_label
      _Entity_natural_src.Organism_name_scientific
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

     1   1   $Flavone   'not applicable'   bmse000945   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      bmse000945
   _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   $Flavone   'chemical synthesis'   bmse000945   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                     bmse000945
   _Chem_comp.ID                           1
   _Chem_comp.Name                         Flavone
   _Chem_comp.Type                         non-polymer
   _Chem_comp.BMRB_code                    bmse000945
   _Chem_comp.InChI_code                   InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     yes
   _Chem_comp.Formula                      'C15 H10 O2'
   _Chem_comp.Formula_weight               222.2387
   _Chem_comp.Formula_mono_iso_wt_nat      222.0680795652
   _Chem_comp.Formula_mono_iso_wt_13C      237.1184021322
   _Chem_comp.Formula_mono_iso_wt_15N      222.0680795652
   _Chem_comp.Formula_mono_iso_wt_13C_15N  237.1184021322
   _Chem_comp.Image_file_name              bmse000945.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000945.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

     Flavone                              synonym   bmse000945   1    
     2-Phenylbenzopyran-4-one             synonym   bmse000945   1    
     2-Phenyl-4H-chromen-4-one            synonym   bmse000945   1    
     '4H-1-Benzopyran-4-one, 2-phenyl-'   synonym   bmse000945   1    
     '4H-1-benzopyran-4-one, 2-phenyl-'   synonym   bmse000945   1    
     2-Phenylchromone                     synonym   bmse000945   1    
     2-Phenyl-4H-benzopyran-4-one         synonym   bmse000945   1    
     2-Phenyl-4-chromone                  synonym   bmse000945   1    
     2-Phenyl-4-benzopyron                synonym   bmse000945   1    
     2-phenyl-4H-chromen-4-one            synonym   bmse000945   1    
     2-Phenyl-4H-1-benzopyran-4-one       synonym   bmse000945   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/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
;
INCHI   na       na      bmse000945   1    
     InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H    INCHI   ALATIS   3.003   bmse000945   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

     2-phenylchromen-4-one         PUBCHEM_IUPAC_NAME               bmse000945   1    
     flavone                       PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000945   1    
     2-phenylchromen-4-one         PUBCHEM_IUPAC_OPENEYE_NAME       bmse000945   1    
     2-phenyl-1-benzopyran-4-one   PUBCHEM_IUPAC_CAS_NAME           bmse000945   1    
     2-phenylchromen-4-one         PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000945   1    

   stop_

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

     canonical   C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2   bmse000945   1    
     isomeric    C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2   bmse000945   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

     O17   O   5.4641   0.7500    1    bmse000945   1    
     O16   O   5.4641   -2.2500   2    bmse000945   1    
     C12   C   6.3301   -0.7500   3    bmse000945   1    
     C15   C   4.5981   0.2500    4    bmse000945   1    
     C14   C   6.3301   0.2500    5    bmse000945   1    
     C11   C   3.7320   0.7500    6    bmse000945   1    
     C13   C   5.4641   -1.2500   7    bmse000945   1    
     C10   C   4.5981   -0.7500   8    bmse000945   1    
     C8    C   7.2241   -1.2847   9    bmse000945   1    
     C9    C   7.2241   0.7847    10   bmse000945   1    
     C6    C   3.7320   1.7500    11   bmse000945   1    
     C7    C   2.8660   0.2500    12   bmse000945   1    
     C4    C   8.1301   -0.7708   13   bmse000945   1    
     C5    C   8.1301   0.2708    14   bmse000945   1    
     C2    C   2.8660   2.2500    15   bmse000945   1    
     C3    C   2.0000   0.7500    16   bmse000945   1    
     C1    C   2.0000   1.7500    17   bmse000945   1    
     H27   H   4.0611   -1.0600   18   bmse000945   1    
     H25   H   7.2169   -1.9046   19   bmse000945   1    
     H26   H   7.2169   1.4046    20   bmse000945   1    
     H23   H   4.2690   2.0600    21   bmse000945   1    
     H24   H   2.8660   -0.3700   22   bmse000945   1    
     H21   H   8.6659   -1.0829   23   bmse000945   1    
     H22   H   8.6659   0.5829    24   bmse000945   1    
     H19   H   2.8660   2.8700    25   bmse000945   1    
     H20   H   1.4631   0.4400    26   bmse000945   1    
     H18   H   1.4631   2.0600    27   bmse000945   1    

   stop_

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

     O17   O1    BMRB     bmse000945   1    
     O16   O2    BMRB     bmse000945   1    
     C12   C3    BMRB     bmse000945   1    
     C15   C4    BMRB     bmse000945   1    
     C14   C5    BMRB     bmse000945   1    
     C11   C6    BMRB     bmse000945   1    
     C13   C7    BMRB     bmse000945   1    
     C10   C8    BMRB     bmse000945   1    
     C8    C9    BMRB     bmse000945   1    
     C9    C10   BMRB     bmse000945   1    
     C6    C11   BMRB     bmse000945   1    
     C7    C12   BMRB     bmse000945   1    
     C4    C13   BMRB     bmse000945   1    
     C5    C14   BMRB     bmse000945   1    
     C2    C15   BMRB     bmse000945   1    
     C3    C16   BMRB     bmse000945   1    
     C1    C17   BMRB     bmse000945   1    
     H27   H18   BMRB     bmse000945   1    
     H25   H19   BMRB     bmse000945   1    
     H26   H20   BMRB     bmse000945   1    
     H23   H21   BMRB     bmse000945   1    
     H24   H22   BMRB     bmse000945   1    
     H21   H23   BMRB     bmse000945   1    
     H22   H24   BMRB     bmse000945   1    
     H19   H25   BMRB     bmse000945   1    
     H20   H26   BMRB     bmse000945   1    
     H18   H27   BMRB     bmse000945   1    
     O17   O17   ALATIS   bmse000945   1    
     O16   O16   ALATIS   bmse000945   1    
     C12   C12   ALATIS   bmse000945   1    
     C15   C15   ALATIS   bmse000945   1    
     C14   C14   ALATIS   bmse000945   1    
     C11   C11   ALATIS   bmse000945   1    
     C13   C13   ALATIS   bmse000945   1    
     C10   C10   ALATIS   bmse000945   1    
     C8    C8    ALATIS   bmse000945   1    
     C9    C9    ALATIS   bmse000945   1    
     C6    C6    ALATIS   bmse000945   1    
     C7    C7    ALATIS   bmse000945   1    
     C4    C4    ALATIS   bmse000945   1    
     C5    C5    ALATIS   bmse000945   1    
     C2    C2    ALATIS   bmse000945   1    
     C3    C3    ALATIS   bmse000945   1    
     C1    C1    ALATIS   bmse000945   1    
     H27   H27   ALATIS   bmse000945   1    
     H25   H25   ALATIS   bmse000945   1    
     H26   H26   ALATIS   bmse000945   1    
     H23   H23   ALATIS   bmse000945   1    
     H24   H24   ALATIS   bmse000945   1    
     H21   H21   ALATIS   bmse000945   1    
     H22   H22   ALATIS   bmse000945   1    
     H19   H19   ALATIS   bmse000945   1    
     H20   H20   ALATIS   bmse000945   1    
     H18   H18   ALATIS   bmse000945   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   O17   C15   bmse000945   1    
     2    covalent   SING   O17   C14   bmse000945   1    
     3    covalent   DOUB   O16   C13   bmse000945   1    
     4    covalent   SING   C12   C14   bmse000945   1    
     5    covalent   SING   C12   C13   bmse000945   1    
     6    covalent   DOUB   C12   C8    bmse000945   1    
     7    covalent   SING   C15   C11   bmse000945   1    
     8    covalent   DOUB   C15   C10   bmse000945   1    
     9    covalent   DOUB   C14   C9    bmse000945   1    
     10   covalent   DOUB   C11   C6    bmse000945   1    
     11   covalent   SING   C11   C7    bmse000945   1    
     12   covalent   SING   C13   C10   bmse000945   1    
     13   covalent   SING   C10   H27   bmse000945   1    
     14   covalent   SING   C8    C4    bmse000945   1    
     15   covalent   SING   C8    H25   bmse000945   1    
     16   covalent   SING   C9    C5    bmse000945   1    
     17   covalent   SING   C9    H26   bmse000945   1    
     18   covalent   SING   C6    C2    bmse000945   1    
     19   covalent   SING   C6    H23   bmse000945   1    
     20   covalent   DOUB   C7    C3    bmse000945   1    
     21   covalent   SING   C7    H24   bmse000945   1    
     22   covalent   DOUB   C4    C5    bmse000945   1    
     23   covalent   SING   C4    H21   bmse000945   1    
     24   covalent   SING   C5    H22   bmse000945   1    
     25   covalent   DOUB   C2    C1    bmse000945   1    
     26   covalent   SING   C2    H19   bmse000945   1    
     27   covalent   SING   C3    C1    bmse000945   1    
     28   covalent   SING   C3    H20   bmse000945   1    
     29   covalent   SING   C1    H18   bmse000945   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                    144080946      sid                 Flavone   'matching entry'   bmse000945   1    
     yes   PubChem                    10680          cid                 Flavone   'matching entry'   bmse000945   1    
     yes   CAS                        525-82-6       ?                   Flavone   'matching entry'   bmse000945   1    
     yes   MMCD                       cq_06712       ?                   Flavone   'matching entry'   bmse000945   1    
     yes   'MDL number'               MFCD00006825   ?                   Flavone   'matching entry'   bmse000945   1    
     no    PubChem                    894248         sid                 Flavone   'matching entry'   bmse000945   1    
     no    PubChem                    24894806       sid                 Flavone   'matching entry'   bmse000945   1    
     no    PubChem                    126524719      sid                 Flavone   'matching entry'   bmse000945   1    
     no    PubChem                    5422192        sid                 Flavone   'matching entry'   bmse000945   1    
     no    PubChem                    10525272       sid                 Flavone   'matching entry'   bmse000945   1    
     no    PubChem                    12229          sid                 Flavone   'matching entry'   bmse000945   1    
     no    PubChem                    589074         sid                 Flavone   'matching entry'   bmse000945   1    
     no    'CAS Registry'             525-82-6       'registry number'   Flavone   'matching entry'   bmse000945   1    
     no    Sigma-Aldrich              F2003_SIAL     ?                   Flavone   'matching entry'   bmse000945   1    
     no    811                        HMDB03075      ?                   Flavone   'matching entry'   bmse000945   1    
     no    ZINC                       ZINC00057674   ?                   Flavone   'matching entry'   bmse000945   1    
     no    NMRShiftDB                 10016211       ?                   Flavone   'matching entry'   bmse000945   1    
     no    KEGG                       C10043         'compound ID'       Flavone   'matching entry'   bmse000945   1    
     no    ChemDB                     3969680        ?                   Flavone   'matching entry'   bmse000945   1    
     no    'NIST Chemistry WebBook'   2305128417     ?                   Flavone   'matching entry'   bmse000945   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   bmse000945   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000945
   _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.Entry_ID
      _Sample_component.Sample_ID

     1   Flavone   'natural abundance'   1   $Flavone   Solute      100    mM   aldrich   bmse000945   1    
     2   CDCl3     ?                     ?   ?          Solvent     100    %    ?         bmse000945   1    
     3   TMS       ?                     ?   ?          Reference   0.05   mM   ?         bmse000945   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      bmse000945
   _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   bmse000945   1    
     temperature   298   K    bmse000945   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000945
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       3.0

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000945   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000945   1    
     Processing        bmse000945   1    
     'Data analysis'   bmse000945   1    
     'Peak picking'    bmse000945   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        bmse000945
   _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      bmse000945
   _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   bmse000945   1    
     2    '2D [1H,1H]-TOCSY'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000945   1    
     3    '1D 13C'                      yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000945   1    
     4    '1D DEPT90'                   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000945   1    
     5    '1D DEPT135'                  yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000945   1    
     6    '2D [1H,13C]-HSQC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000945   1    
     7    '2D [1H,13C]-HMBC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000945   1    
     8    '2D [1H,1H]-COSY'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000945   1    
     9    '2D [1H,13C]-HMQC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000945   1    
     10   '2D [1H,13C]-HSQC SW small'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000945   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'   bmse000945   1    
     1    00.png                 image/png        nmr/set01/spectra/1H                     'Spectral image'             bmse000945   1    
     1    01.png                 image/png        nmr/set01/spectra/1H                     'Spectral image'             bmse000945   1    
     2    HH_TOCSY               text/directory   nmr/set01/                               'NMR experiment directory'   bmse000945   1    
     2    00.png                 image/png        nmr/set01/spectra/HH_TOCSY               'Spectral image'             bmse000945   1    
     2    01.png                 image/png        nmr/set01/spectra/HH_TOCSY               'Spectral image'             bmse000945   1    
     3    13C                    text/directory   nmr/set01/                               'NMR experiment directory'   bmse000945   1    
     3    00.png                 image/png        nmr/set01/spectra/13C                    'Spectral image'             bmse000945   1    
     3    01.png                 image/png        nmr/set01/spectra/13C                    'Spectral image'             bmse000945   1    
     4    DEPT_90                text/directory   nmr/set01/                               'NMR experiment directory'   bmse000945   1    
     4    00.png                 image/png        nmr/set01/spectra/DEPT_90                'Spectral image'             bmse000945   1    
     4    01.png                 image/png        nmr/set01/spectra/DEPT_90                'Spectral image'             bmse000945   1    
     5    DEPT_135               text/directory   nmr/set01/                               'NMR experiment directory'   bmse000945   1    
     5    00.png                 image/png        nmr/set01/spectra/DEPT_135               'Spectral image'             bmse000945   1    
     5    01.png                 image/png        nmr/set01/spectra/DEPT_135               'Spectral image'             bmse000945   1    
     6    1H_13C_HSQC            text/directory   nmr/set01/                               'NMR experiment directory'   bmse000945   1    
     6    00.png                 image/png        nmr/set01/spectra/1H_13C_HSQC            'Spectral image'             bmse000945   1    
     6    01.png                 image/png        nmr/set01/spectra/1H_13C_HSQC            'Spectral image'             bmse000945   1    
     7    1H_13C_HMBC            text/directory   nmr/set01/                               'NMR experiment directory'   bmse000945   1    
     7    00.png                 image/png        nmr/set01/spectra/1H_13C_HMBC            'Spectral image'             bmse000945   1    
     7    01.png                 image/png        nmr/set01/spectra/1H_13C_HMBC            'Spectral image'             bmse000945   1    
     8    HH_COSY                text/directory   nmr/set01/                               'NMR experiment directory'   bmse000945   1    
     8    00.png                 image/png        nmr/set01/spectra/HH_COSY                'Spectral image'             bmse000945   1    
     8    01.png                 image/png        nmr/set01/spectra/HH_COSY                'Spectral image'             bmse000945   1    
     9    1H_13C_HMQC            text/directory   nmr/set01/                               'NMR experiment directory'   bmse000945   1    
     9    00.png                 image/png        nmr/set01/spectra/1H_13C_HMQC            'Spectral image'             bmse000945   1    
     9    01.png                 image/png        nmr/set01/spectra/1H_13C_HMQC            'Spectral image'             bmse000945   1    
     10   1H_13C_HSQC_SW_small   text/directory   nmr/set01/                               'NMR experiment directory'   bmse000945   1    
     10   00.png                 image/png        nmr/set01/spectra/1H_13C_HSQC_SW_small   'Spectral image'             bmse000945   1    
     10   01.png                 image/png        nmr/set01/spectra/1H_13C_HSQC_SW_small   'Spectral image'             bmse000945   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      bmse000945
   _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   bmse000945   1    
     C   13   TMS   'methyl carbons'   ppm   0.00   internal   direct   1.000000000   bmse000945   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                     bmse000945
   _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   bmse000945   1    
     2    '2D [1H,1H]-TOCSY'            1   $sample_1   bmse000945   1    
     3    '1D 13C'                      1   $sample_1   bmse000945   1    
     4    '1D DEPT90'                   1   $sample_1   bmse000945   1    
     5    '1D DEPT135'                  1   $sample_1   bmse000945   1    
     6    '2D [1H,13C]-HSQC'            1   $sample_1   bmse000945   1    
     7    '2D [1H,13C]-HMBC'            1   $sample_1   bmse000945   1    
     8    '2D [1H,1H]-COSY'             1   $sample_1   bmse000945   1    
     9    '2D [1H,13C]-HMQC'            1   $sample_1   bmse000945   1    
     10   '2D [1H,13C]-HSQC SW small'   1   $sample_1   bmse000945   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   bmse000945   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   C12   C   13   131.732   1   C3    bmse000945   1    
     2    1   1   1   C15   C   13   163.406   1   C4    bmse000945   1    
     3    1   1   1   C14   C   13   156.239   1   C5    bmse000945   1    
     4    1   1   1   C11   C   13   123.924   1   C6    bmse000945   1    
     5    1   1   1   C13   C   13   178.503   1   C7    bmse000945   1    
     6    1   1   1   C10   C   13   107.561   1   C8    bmse000945   1    
     7    1   1   1   C8    C   13   133.806   4   C9    bmse000945   1    
     8    1   1   1   C8    C   13   131.629   4   C9    bmse000945   1    
     9    1   1   1   C8    C   13   129.050   4   C9    bmse000945   1    
     10   1   1   1   C8    C   13   125.685   4   C9    bmse000945   1    
     11   1   1   1   C8    C   13   125.244   4   C9    bmse000945   1    
     12   1   1   1   C8    C   13   118.100   4   C9    bmse000945   1    
     13   1   1   1   C9    C   13   133.806   4   C10   bmse000945   1    
     14   1   1   1   C9    C   13   131.629   4   C10   bmse000945   1    
     15   1   1   1   C9    C   13   129.050   4   C10   bmse000945   1    
     16   1   1   1   C9    C   13   125.685   4   C10   bmse000945   1    
     17   1   1   1   C9    C   13   125.244   4   C10   bmse000945   1    
     18   1   1   1   C9    C   13   118.100   4   C10   bmse000945   1    
     19   1   1   1   C6    C   13   126.288   1   C11   bmse000945   1    
     20   1   1   1   C7    C   13   126.288   1   C12   bmse000945   1    
     21   1   1   1   C4    C   13   133.806   4   C13   bmse000945   1    
     22   1   1   1   C4    C   13   131.629   4   C13   bmse000945   1    
     23   1   1   1   C4    C   13   129.050   4   C13   bmse000945   1    
     24   1   1   1   C4    C   13   125.685   4   C13   bmse000945   1    
     25   1   1   1   C4    C   13   125.244   4   C13   bmse000945   1    
     26   1   1   1   C4    C   13   118.100   4   C13   bmse000945   1    
     27   1   1   1   C5    C   13   133.806   4   C14   bmse000945   1    
     28   1   1   1   C5    C   13   131.629   4   C14   bmse000945   1    
     29   1   1   1   C5    C   13   129.050   4   C14   bmse000945   1    
     30   1   1   1   C5    C   13   125.685   4   C14   bmse000945   1    
     31   1   1   1   C5    C   13   125.244   4   C14   bmse000945   1    
     32   1   1   1   C5    C   13   118.100   4   C14   bmse000945   1    
     33   1   1   1   C2    C   13   133.806   4   C15   bmse000945   1    
     34   1   1   1   C2    C   13   131.629   4   C15   bmse000945   1    
     35   1   1   1   C2    C   13   129.050   4   C15   bmse000945   1    
     36   1   1   1   C2    C   13   125.685   4   C15   bmse000945   1    
     37   1   1   1   C2    C   13   125.244   4   C15   bmse000945   1    
     38   1   1   1   C2    C   13   118.100   4   C15   bmse000945   1    
     39   1   1   1   C3    C   13   133.806   4   C16   bmse000945   1    
     40   1   1   1   C3    C   13   131.629   4   C16   bmse000945   1    
     41   1   1   1   C3    C   13   129.050   4   C16   bmse000945   1    
     42   1   1   1   C3    C   13   125.685   4   C16   bmse000945   1    
     43   1   1   1   C3    C   13   125.244   4   C16   bmse000945   1    
     44   1   1   1   C3    C   13   118.100   4   C16   bmse000945   1    
     45   1   1   1   C1    C   13   133.806   4   C17   bmse000945   1    
     46   1   1   1   C1    C   13   131.629   4   C17   bmse000945   1    
     47   1   1   1   C1    C   13   129.050   4   C17   bmse000945   1    
     48   1   1   1   C1    C   13   125.685   4   C17   bmse000945   1    
     49   1   1   1   C1    C   13   125.244   4   C17   bmse000945   1    
     50   1   1   1   C1    C   13   118.100   4   C17   bmse000945   1    
     51   1   1   1   H27   H   1    6.835     1   H18   bmse000945   1    
     52   1   1   1   H25   H   1    8.237     4   H19   bmse000945   1    
     53   1   1   1   H25   H   1    7.705     4   H19   bmse000945   1    
     54   1   1   1   H25   H   1    7.550     4   H19   bmse000945   1    
     55   1   1   1   H25   H   1    7.425     4   H19   bmse000945   1    
     56   1   1   1   H26   H   1    8.237     4   H20   bmse000945   1    
     57   1   1   1   H26   H   1    7.705     4   H20   bmse000945   1    
     58   1   1   1   H26   H   1    7.550     4   H20   bmse000945   1    
     59   1   1   1   H26   H   1    7.425     4   H20   bmse000945   1    
     60   1   1   1   H23   H   1    7.931     1   H21   bmse000945   1    
     61   1   1   1   H24   H   1    7.931     1   H22   bmse000945   1    
     62   1   1   1   H21   H   1    8.237     4   H23   bmse000945   1    
     63   1   1   1   H21   H   1    7.705     4   H23   bmse000945   1    
     64   1   1   1   H21   H   1    7.550     4   H23   bmse000945   1    
     65   1   1   1   H21   H   1    7.425     4   H23   bmse000945   1    
     66   1   1   1   H22   H   1    8.237     4   H24   bmse000945   1    
     67   1   1   1   H22   H   1    7.705     4   H24   bmse000945   1    
     68   1   1   1   H22   H   1    7.550     4   H24   bmse000945   1    
     69   1   1   1   H22   H   1    7.425     4   H24   bmse000945   1    
     70   1   1   1   H19   H   1    8.237     4   H25   bmse000945   1    
     71   1   1   1   H19   H   1    7.705     4   H25   bmse000945   1    
     72   1   1   1   H19   H   1    7.550     4   H25   bmse000945   1    
     73   1   1   1   H19   H   1    7.425     4   H25   bmse000945   1    
     74   1   1   1   H20   H   1    8.237     4   H26   bmse000945   1    
     75   1   1   1   H20   H   1    7.705     4   H26   bmse000945   1    
     76   1   1   1   H20   H   1    7.550     4   H26   bmse000945   1    
     77   1   1   1   H20   H   1    7.425     4   H26   bmse000945   1    
     78   1   1   1   H18   H   1    8.237     4   H27   bmse000945   1    
     79   1   1   1   H18   H   1    7.705     4   H27   bmse000945   1    
     80   1   1   1   H18   H   1    7.550     4   H27   bmse000945   1    
     81   1   1   1   H18   H   1    7.425     4   H27   bmse000945   1    

   stop_

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

     1    7    bmse000945   1    
     1    13   bmse000945   1    
     1    21   bmse000945   1    
     1    27   bmse000945   1    
     1    33   bmse000945   1    
     1    39   bmse000945   1    
     1    45   bmse000945   1    
     2    8    bmse000945   1    
     2    14   bmse000945   1    
     2    22   bmse000945   1    
     2    28   bmse000945   1    
     2    34   bmse000945   1    
     2    40   bmse000945   1    
     2    46   bmse000945   1    
     3    9    bmse000945   1    
     3    15   bmse000945   1    
     3    23   bmse000945   1    
     3    29   bmse000945   1    
     3    35   bmse000945   1    
     3    41   bmse000945   1    
     3    47   bmse000945   1    
     4    10   bmse000945   1    
     4    16   bmse000945   1    
     4    24   bmse000945   1    
     4    30   bmse000945   1    
     4    36   bmse000945   1    
     4    42   bmse000945   1    
     4    48   bmse000945   1    
     5    11   bmse000945   1    
     5    17   bmse000945   1    
     5    25   bmse000945   1    
     5    31   bmse000945   1    
     5    37   bmse000945   1    
     5    43   bmse000945   1    
     5    49   bmse000945   1    
     6    12   bmse000945   1    
     6    18   bmse000945   1    
     6    26   bmse000945   1    
     6    32   bmse000945   1    
     6    38   bmse000945   1    
     6    44   bmse000945   1    
     6    50   bmse000945   1    
     7    52   bmse000945   1    
     7    56   bmse000945   1    
     7    62   bmse000945   1    
     7    66   bmse000945   1    
     7    70   bmse000945   1    
     7    74   bmse000945   1    
     7    78   bmse000945   1    
     8    53   bmse000945   1    
     8    57   bmse000945   1    
     8    63   bmse000945   1    
     8    67   bmse000945   1    
     8    71   bmse000945   1    
     8    75   bmse000945   1    
     8    79   bmse000945   1    
     9    54   bmse000945   1    
     9    58   bmse000945   1    
     9    64   bmse000945   1    
     9    68   bmse000945   1    
     9    72   bmse000945   1    
     9    76   bmse000945   1    
     9    80   bmse000945   1    
     10   55   bmse000945   1    
     10   59   bmse000945   1    
     10   65   bmse000945   1    
     10   69   bmse000945   1    
     10   73   bmse000945   1    
     10   77   bmse000945   1    
     10   81   bmse000945   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                       bmse000945
   _Spectral_peak_list.ID                             1
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  1
   _Spectral_peak_list.Experiment_name                '1D 1H'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   H   1   'Full H'   8012.82051282051   bmse000945   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   bmse000945   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000945   1    
     2   bmse000945   1    
     3   bmse000945   1    
     4   bmse000945   1    
     5   bmse000945   1    
     6   bmse000945   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   bmse000945   1    
     2   2   0.5   integration   bmse000945   1    
     3   1   0.5   integration   bmse000945   1    
     4   4   0.5   integration   bmse000945   1    
     5   1   0.5   integration   bmse000945   1    
     6   1   0.5   integration   bmse000945   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   8.237   dd   bmse000945   1    
     2   1   7.931   m    bmse000945   1    
     3   1   7.705   m    bmse000945   1    
     4   1   7.550   m    bmse000945   1    
     5   1   7.425   m    bmse000945   1    
     6   1   6.835   s    bmse000945   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   8.237   1   1   1   1   H25   bmse000945   1    
     1   1   8.237   1   1   1   1   H26   bmse000945   1    
     1   1   8.237   1   1   1   1   H21   bmse000945   1    
     1   1   8.237   1   1   1   1   H22   bmse000945   1    
     1   1   8.237   1   1   1   1   H19   bmse000945   1    
     1   1   8.237   1   1   1   1   H20   bmse000945   1    
     1   1   8.237   1   1   1   1   H18   bmse000945   1    
     2   1   7.931   1   1   1   1   H23   bmse000945   1    
     2   1   7.931   1   1   1   1   H24   bmse000945   1    
     3   1   7.705   1   1   1   1   H25   bmse000945   1    
     3   1   7.705   1   1   1   1   H26   bmse000945   1    
     3   1   7.705   1   1   1   1   H21   bmse000945   1    
     3   1   7.705   1   1   1   1   H22   bmse000945   1    
     3   1   7.705   1   1   1   1   H19   bmse000945   1    
     3   1   7.705   1   1   1   1   H20   bmse000945   1    
     3   1   7.705   1   1   1   1   H18   bmse000945   1    
     4   1   7.550   1   1   1   1   H25   bmse000945   1    
     4   1   7.550   1   1   1   1   H26   bmse000945   1    
     4   1   7.550   1   1   1   1   H21   bmse000945   1    
     4   1   7.550   1   1   1   1   H22   bmse000945   1    
     4   1   7.550   1   1   1   1   H19   bmse000945   1    
     4   1   7.550   1   1   1   1   H20   bmse000945   1    
     4   1   7.550   1   1   1   1   H18   bmse000945   1    
     5   1   7.425   1   1   1   1   H25   bmse000945   1    
     5   1   7.425   1   1   1   1   H26   bmse000945   1    
     5   1   7.425   1   1   1   1   H21   bmse000945   1    
     5   1   7.425   1   1   1   1   H22   bmse000945   1    
     5   1   7.425   1   1   1   1   H19   bmse000945   1    
     5   1   7.425   1   1   1   1   H20   bmse000945   1    
     5   1   7.425   1   1   1   1   H18   bmse000945   1    
     6   1   6.835   1   1   1   1   H27   bmse000945   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000945   1    
     2    bmse000945   1    
     3    bmse000945   1    
     4    bmse000945   1    
     5    bmse000945   1    
     6    bmse000945   1    
     7    bmse000945   1    
     8    bmse000945   1    
     9    bmse000945   1    
     10   bmse000945   1    
     11   bmse000945   1    
     12   bmse000945   1    
     13   bmse000945   1    
     14   bmse000945   1    
     15   bmse000945   1    
     16   bmse000945   1    
     17   bmse000945   1    
     18   bmse000945   1    
     19   bmse000945   1    
     20   bmse000945   1    
     21   bmse000945   1    
     22   bmse000945   1    
     23   bmse000945   1    
     24   bmse000945   1    
     25   bmse000945   1    
     26   bmse000945   1    
     27   bmse000945   1    
     28   bmse000945   1    
     29   bmse000945   1    
     30   bmse000945   1    
     31   bmse000945   1    
     32   bmse000945   1    
     33   bmse000945   1    
     34   bmse000945   1    
     35   bmse000945   1    
     36   bmse000945   1    
     37   bmse000945   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    2.92    Height   bmse000945   1    
     2    2.88    Height   bmse000945   1    
     3    2.99    Height   bmse000945   1    
     4    2.84    Height   bmse000945   1    
     5    1.07    Height   bmse000945   1    
     6    5.48    Height   bmse000945   1    
     7    6.06    Height   bmse000945   1    
     8    2.82    Height   bmse000945   1    
     9    2.43    Height   bmse000945   1    
     10   4.78    Height   bmse000945   1    
     11   6.09    Height   bmse000945   1    
     12   1.89    Height   bmse000945   1    
     13   1.88    Height   bmse000945   1    
     14   2.34    Height   bmse000945   1    
     15   3.90    Height   bmse000945   1    
     16   2.41    Height   bmse000945   1    
     17   2.55    Height   bmse000945   1    
     18   2.40    Height   bmse000945   1    
     19   4.49    Height   bmse000945   1    
     20   3.69    Height   bmse000945   1    
     21   3.72    Height   bmse000945   1    
     22   3.58    Height   bmse000945   1    
     23   1.86    Height   bmse000945   1    
     24   2.56    Height   bmse000945   1    
     25   2.03    Height   bmse000945   1    
     26   9.58    Height   bmse000945   1    
     27   4.07    Height   bmse000945   1    
     28   5.59    Height   bmse000945   1    
     29   1.25    Height   bmse000945   1    
     30   1.47    Height   bmse000945   1    
     31   2.42    Height   bmse000945   1    
     32   2.33    Height   bmse000945   1    
     33   4.15    Height   bmse000945   1    
     34   2.01    Height   bmse000945   1    
     35   1.88    Height   bmse000945   1    
     36   1.93    Height   bmse000945   1    
     37   15.00   Height   bmse000945   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   8.2468   bmse000945   1    
     2    1   8.2435   bmse000945   1    
     3    1   8.2310   bmse000945   1    
     4    1   8.2277   bmse000945   1    
     5    1   7.9457   bmse000945   1    
     6    1   7.9400   bmse000945   1    
     7    1   7.9366   bmse000945   1    
     8    1   7.9331   bmse000945   1    
     9    1   7.9289   bmse000945   1    
     10   1   7.9253   bmse000945   1    
     11   1   7.9207   bmse000945   1    
     12   1   7.7217   bmse000945   1    
     13   1   7.7183   bmse000945   1    
     14   1   7.7074   bmse000945   1    
     15   1   7.7046   bmse000945   1    
     16   1   7.7015   bmse000945   1    
     17   1   7.6906   bmse000945   1    
     18   1   7.6873   bmse000945   1    
     19   1   7.5831   bmse000945   1    
     20   1   7.5671   bmse000945   1    
     21   1   7.5663   bmse000945   1    
     22   1   7.5655   bmse000945   1    
     23   1   7.5507   bmse000945   1    
     24   1   7.5475   bmse000945   1    
     25   1   7.5452   bmse000945   1    
     26   1   7.5390   bmse000945   1    
     27   1   7.5331   bmse000945   1    
     28   1   7.5243   bmse000945   1    
     29   1   7.5175   bmse000945   1    
     30   1   7.5138   bmse000945   1    
     31   1   7.4406   bmse000945   1    
     32   1   7.4389   bmse000945   1    
     33   1   7.4247   bmse000945   1    
     34   1   7.4105   bmse000945   1    
     35   1   7.4088   bmse000945   1    
     36   1   7.2679   bmse000945   1    
     37   1   6.8351   bmse000945   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                       bmse000945
   _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   bmse000945   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   bmse000945   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000945   2    
     2    bmse000945   2    
     3    bmse000945   2    
     4    bmse000945   2    
     5    bmse000945   2    
     6    bmse000945   2    
     7    bmse000945   2    
     8    bmse000945   2    
     9    bmse000945   2    
     10   bmse000945   2    
     11   bmse000945   2    
     12   bmse000945   2    
     13   bmse000945   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   178.503   bmse000945   2    
     2    1   163.406   bmse000945   2    
     3    1   156.239   bmse000945   2    
     4    1   133.806   bmse000945   2    
     5    1   131.732   bmse000945   2    
     6    1   131.629   bmse000945   2    
     7    1   129.050   bmse000945   2    
     8    1   126.288   bmse000945   2    
     9    1   125.685   bmse000945   2    
     10   1   125.244   bmse000945   2    
     11   1   123.924   bmse000945   2    
     12   1   118.100   bmse000945   2    
     13   1   107.561   bmse000945   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   178.503   1   1   1   1   C13   bmse000945   2    
     2    1   163.406   1   1   1   1   C15   bmse000945   2    
     3    1   156.239   1   1   1   1   C14   bmse000945   2    
     4    1   133.806   1   1   1   1   C9    bmse000945   2    
     4    1   133.806   1   1   1   1   C4    bmse000945   2    
     4    1   133.806   1   1   1   1   C5    bmse000945   2    
     4    1   133.806   1   1   1   1   C2    bmse000945   2    
     4    1   133.806   1   1   1   1   C3    bmse000945   2    
     4    1   133.806   1   1   1   1   C1    bmse000945   2    
     4    1   133.806   1   1   1   1   C8    bmse000945   2    
     5    1   131.732   1   1   1   1   C12   bmse000945   2    
     6    1   131.629   1   1   1   1   C9    bmse000945   2    
     6    1   131.629   1   1   1   1   C4    bmse000945   2    
     6    1   131.629   1   1   1   1   C5    bmse000945   2    
     6    1   131.629   1   1   1   1   C2    bmse000945   2    
     6    1   131.629   1   1   1   1   C3    bmse000945   2    
     6    1   131.629   1   1   1   1   C1    bmse000945   2    
     6    1   131.629   1   1   1   1   C8    bmse000945   2    
     7    1   129.050   1   1   1   1   C9    bmse000945   2    
     7    1   129.050   1   1   1   1   C4    bmse000945   2    
     7    1   129.050   1   1   1   1   C5    bmse000945   2    
     7    1   129.050   1   1   1   1   C2    bmse000945   2    
     7    1   129.050   1   1   1   1   C3    bmse000945   2    
     7    1   129.050   1   1   1   1   C1    bmse000945   2    
     7    1   129.050   1   1   1   1   C8    bmse000945   2    
     8    1   126.288   1   1   1   1   C6    bmse000945   2    
     8    1   126.288   1   1   1   1   C7    bmse000945   2    
     9    1   125.685   1   1   1   1   C9    bmse000945   2    
     9    1   125.685   1   1   1   1   C4    bmse000945   2    
     9    1   125.685   1   1   1   1   C5    bmse000945   2    
     9    1   125.685   1   1   1   1   C2    bmse000945   2    
     9    1   125.685   1   1   1   1   C3    bmse000945   2    
     9    1   125.685   1   1   1   1   C1    bmse000945   2    
     9    1   125.685   1   1   1   1   C8    bmse000945   2    
     10   1   125.244   1   1   1   1   C9    bmse000945   2    
     10   1   125.244   1   1   1   1   C4    bmse000945   2    
     10   1   125.244   1   1   1   1   C5    bmse000945   2    
     10   1   125.244   1   1   1   1   C2    bmse000945   2    
     10   1   125.244   1   1   1   1   C3    bmse000945   2    
     10   1   125.244   1   1   1   1   C1    bmse000945   2    
     10   1   125.244   1   1   1   1   C8    bmse000945   2    
     11   1   123.924   1   1   1   1   C11   bmse000945   2    
     12   1   118.100   1   1   1   1   C9    bmse000945   2    
     12   1   118.100   1   1   1   1   C4    bmse000945   2    
     12   1   118.100   1   1   1   1   C5    bmse000945   2    
     12   1   118.100   1   1   1   1   C2    bmse000945   2    
     12   1   118.100   1   1   1   1   C3    bmse000945   2    
     12   1   118.100   1   1   1   1   C1    bmse000945   2    
     12   1   118.100   1   1   1   1   C8    bmse000945   2    
     13   1   107.561   1   1   1   1   C10   bmse000945   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000945   2    
     2    bmse000945   2    
     3    bmse000945   2    
     4    bmse000945   2    
     5    bmse000945   2    
     6    bmse000945   2    
     7    bmse000945   2    
     8    bmse000945   2    
     9    bmse000945   2    
     10   bmse000945   2    
     11   bmse000945   2    
     12   bmse000945   2    
     13   bmse000945   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    2.10    Height   bmse000945   2    
     2    2.17    Height   bmse000945   2    
     3    1.85    Height   bmse000945   2    
     4    5.08    Height   bmse000945   2    
     5    2.20    Height   bmse000945   2    
     6    4.52    Height   bmse000945   2    
     7    10.07   Height   bmse000945   2    
     8    9.11    Height   bmse000945   2    
     9    5.35    Height   bmse000945   2    
     10   5.09    Height   bmse000945   2    
     11   1.88    Height   bmse000945   2    
     12   4.61    Height   bmse000945   2    
     13   5.30    Height   bmse000945   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   178.5027   bmse000945   2    
     2    1   163.4063   bmse000945   2    
     3    1   156.2393   bmse000945   2    
     4    1   133.8057   bmse000945   2    
     5    1   131.7317   bmse000945   2    
     6    1   131.6287   bmse000945   2    
     7    1   129.0503   bmse000945   2    
     8    1   126.2877   bmse000945   2    
     9    1   125.6845   bmse000945   2    
     10   1   125.2437   bmse000945   2    
     11   1   123.9236   bmse000945   2    
     12   1   118.0999   bmse000945   2    
     13   1   107.5610   bmse000945   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                       bmse000945
   _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   bmse000945   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   bmse000945   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000945   3    
     2   bmse000945   3    
     3   bmse000945   3    
     4   bmse000945   3    
     5   bmse000945   3    
     6   bmse000945   3    
     7   bmse000945   3    
     8   bmse000945   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   133.798   bmse000945   3    
     2   1   131.623   bmse000945   3    
     3   1   129.043   bmse000945   3    
     4   1   126.283   bmse000945   3    
     5   1   125.676   bmse000945   3    
     6   1   125.235   bmse000945   3    
     7   1   118.095   bmse000945   3    
     8   1   107.551   bmse000945   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   133.798   1   1   1   1   C9    bmse000945   3    
     1   1   133.798   1   1   1   1   C4    bmse000945   3    
     1   1   133.798   1   1   1   1   C5    bmse000945   3    
     1   1   133.798   1   1   1   1   C2    bmse000945   3    
     1   1   133.798   1   1   1   1   C3    bmse000945   3    
     1   1   133.798   1   1   1   1   C1    bmse000945   3    
     1   1   133.798   1   1   1   1   C8    bmse000945   3    
     2   1   131.623   1   1   1   1   C9    bmse000945   3    
     2   1   131.623   1   1   1   1   C4    bmse000945   3    
     2   1   131.623   1   1   1   1   C5    bmse000945   3    
     2   1   131.623   1   1   1   1   C2    bmse000945   3    
     2   1   131.623   1   1   1   1   C3    bmse000945   3    
     2   1   131.623   1   1   1   1   C1    bmse000945   3    
     2   1   131.623   1   1   1   1   C8    bmse000945   3    
     3   1   129.043   1   1   1   1   C9    bmse000945   3    
     3   1   129.043   1   1   1   1   C4    bmse000945   3    
     3   1   129.043   1   1   1   1   C5    bmse000945   3    
     3   1   129.043   1   1   1   1   C2    bmse000945   3    
     3   1   129.043   1   1   1   1   C3    bmse000945   3    
     3   1   129.043   1   1   1   1   C1    bmse000945   3    
     3   1   129.043   1   1   1   1   C8    bmse000945   3    
     4   1   126.283   1   1   1   1   C6    bmse000945   3    
     4   1   126.283   1   1   1   1   C7    bmse000945   3    
     5   1   125.676   1   1   1   1   C9    bmse000945   3    
     5   1   125.676   1   1   1   1   C4    bmse000945   3    
     5   1   125.676   1   1   1   1   C5    bmse000945   3    
     5   1   125.676   1   1   1   1   C2    bmse000945   3    
     5   1   125.676   1   1   1   1   C3    bmse000945   3    
     5   1   125.676   1   1   1   1   C1    bmse000945   3    
     5   1   125.676   1   1   1   1   C8    bmse000945   3    
     6   1   125.235   1   1   1   1   C9    bmse000945   3    
     6   1   125.235   1   1   1   1   C4    bmse000945   3    
     6   1   125.235   1   1   1   1   C5    bmse000945   3    
     6   1   125.235   1   1   1   1   C2    bmse000945   3    
     6   1   125.235   1   1   1   1   C3    bmse000945   3    
     6   1   125.235   1   1   1   1   C1    bmse000945   3    
     6   1   125.235   1   1   1   1   C8    bmse000945   3    
     7   1   118.095   1   1   1   1   C9    bmse000945   3    
     7   1   118.095   1   1   1   1   C4    bmse000945   3    
     7   1   118.095   1   1   1   1   C5    bmse000945   3    
     7   1   118.095   1   1   1   1   C2    bmse000945   3    
     7   1   118.095   1   1   1   1   C3    bmse000945   3    
     7   1   118.095   1   1   1   1   C1    bmse000945   3    
     7   1   118.095   1   1   1   1   C8    bmse000945   3    
     8   1   107.551   1   1   1   1   C10   bmse000945   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                       bmse000945
   _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   bmse000945   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   bmse000945   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000945   4    
     2   bmse000945   4    
     3   bmse000945   4    
     4   bmse000945   4    
     5   bmse000945   4    
     6   bmse000945   4    
     7   bmse000945   4    
     8   bmse000945   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   133.798   positive   bmse000945   4    
     2   1   131.623   positive   bmse000945   4    
     3   1   129.043   positive   bmse000945   4    
     4   1   126.283   positive   bmse000945   4    
     5   1   125.676   positive   bmse000945   4    
     6   1   125.235   positive   bmse000945   4    
     7   1   118.095   positive   bmse000945   4    
     8   1   107.551   positive   bmse000945   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   133.798   1   1   1   1   C9    bmse000945   4    
     1   1   133.798   1   1   1   1   C4    bmse000945   4    
     1   1   133.798   1   1   1   1   C5    bmse000945   4    
     1   1   133.798   1   1   1   1   C2    bmse000945   4    
     1   1   133.798   1   1   1   1   C3    bmse000945   4    
     1   1   133.798   1   1   1   1   C1    bmse000945   4    
     1   1   133.798   1   1   1   1   C8    bmse000945   4    
     2   1   131.623   1   1   1   1   C9    bmse000945   4    
     2   1   131.623   1   1   1   1   C4    bmse000945   4    
     2   1   131.623   1   1   1   1   C5    bmse000945   4    
     2   1   131.623   1   1   1   1   C2    bmse000945   4    
     2   1   131.623   1   1   1   1   C3    bmse000945   4    
     2   1   131.623   1   1   1   1   C1    bmse000945   4    
     2   1   131.623   1   1   1   1   C8    bmse000945   4    
     3   1   129.043   1   1   1   1   C9    bmse000945   4    
     3   1   129.043   1   1   1   1   C4    bmse000945   4    
     3   1   129.043   1   1   1   1   C5    bmse000945   4    
     3   1   129.043   1   1   1   1   C2    bmse000945   4    
     3   1   129.043   1   1   1   1   C3    bmse000945   4    
     3   1   129.043   1   1   1   1   C1    bmse000945   4    
     3   1   129.043   1   1   1   1   C8    bmse000945   4    
     4   1   126.283   1   1   1   1   C6    bmse000945   4    
     4   1   126.283   1   1   1   1   C7    bmse000945   4    
     5   1   125.676   1   1   1   1   C9    bmse000945   4    
     5   1   125.676   1   1   1   1   C4    bmse000945   4    
     5   1   125.676   1   1   1   1   C5    bmse000945   4    
     5   1   125.676   1   1   1   1   C2    bmse000945   4    
     5   1   125.676   1   1   1   1   C3    bmse000945   4    
     5   1   125.676   1   1   1   1   C1    bmse000945   4    
     5   1   125.676   1   1   1   1   C8    bmse000945   4    
     6   1   125.235   1   1   1   1   C9    bmse000945   4    
     6   1   125.235   1   1   1   1   C4    bmse000945   4    
     6   1   125.235   1   1   1   1   C5    bmse000945   4    
     6   1   125.235   1   1   1   1   C2    bmse000945   4    
     6   1   125.235   1   1   1   1   C3    bmse000945   4    
     6   1   125.235   1   1   1   1   C1    bmse000945   4    
     6   1   125.235   1   1   1   1   C8    bmse000945   4    
     7   1   118.095   1   1   1   1   C9    bmse000945   4    
     7   1   118.095   1   1   1   1   C4    bmse000945   4    
     7   1   118.095   1   1   1   1   C5    bmse000945   4    
     7   1   118.095   1   1   1   1   C2    bmse000945   4    
     7   1   118.095   1   1   1   1   C3    bmse000945   4    
     7   1   118.095   1   1   1   1   C1    bmse000945   4    
     7   1   118.095   1   1   1   1   C8    bmse000945   4    
     8   1   107.551   1   1   1   1   C10   bmse000945   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                       bmse000945
   _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'   6666.66666666667   bmse000945   5    
     2   C   13   'Full C'   20819.9001010167   bmse000945   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   bmse000945   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000945   5    
     2    bmse000945   5    
     3    bmse000945   5    
     4    bmse000945   5    
     5    bmse000945   5    
     6    bmse000945   5    
     7    bmse000945   5    
     8    bmse000945   5    
     9    bmse000945   5    
     10   bmse000945   5    

   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   7.718     1JCH   bmse000945   5    
     1    2   133.814   1JCH   bmse000945   5    
     2    1   7.551     1JCH   bmse000945   5    
     2    2   131.585   1JCH   bmse000945   5    
     3    1   7.545     1JCH   bmse000945   5    
     3    2   129.077   1JCH   bmse000945   5    
     4    1   7.942     1JCH   bmse000945   5    
     4    2   126.282   1JCH   bmse000945   5    
     5    1   8.251     1JCH   bmse000945   5    
     5    2   125.687   1JCH   bmse000945   5    
     6    1   7.439     1JCH   bmse000945   5    
     6    2   125.265   1JCH   bmse000945   5    
     7    1   7.588     1JCH   bmse000945   5    
     7    2   118.089   1JCH   bmse000945   5    
     8    1   6.848     1JCH   bmse000945   5    
     8    2   107.543   1JCH   bmse000945   5    
     9    1   7.594     LR     bmse000945   5    
     9    2   133.912   LR     bmse000945   5    
     10   1   7.712     LR     bmse000945   5    
     10   2   118.047   LR     bmse000945   5    

   stop_

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

     1    1   7.718     1   1   1   1   H25   bmse000945   5    
     1    1   7.718     1   1   1   1   H26   bmse000945   5    
     1    1   7.718     1   1   1   1   H21   bmse000945   5    
     1    1   7.718     1   1   1   1   H22   bmse000945   5    
     1    1   7.718     1   1   1   1   H19   bmse000945   5    
     1    1   7.718     1   1   1   1   H20   bmse000945   5    
     1    1   7.718     1   1   1   1   H18   bmse000945   5    
     1    2   133.814   1   1   1   1   C9    bmse000945   5    
     1    2   133.814   1   1   1   1   C4    bmse000945   5    
     1    2   133.814   1   1   1   1   C5    bmse000945   5    
     1    2   133.814   1   1   1   1   C2    bmse000945   5    
     1    2   133.814   1   1   1   1   C3    bmse000945   5    
     1    2   133.814   1   1   1   1   C1    bmse000945   5    
     1    2   133.814   1   1   1   1   C8    bmse000945   5    
     2    1   7.551     1   1   1   1   H25   bmse000945   5    
     2    1   7.551     1   1   1   1   H26   bmse000945   5    
     2    1   7.551     1   1   1   1   H21   bmse000945   5    
     2    1   7.551     1   1   1   1   H22   bmse000945   5    
     2    1   7.551     1   1   1   1   H19   bmse000945   5    
     2    1   7.551     1   1   1   1   H20   bmse000945   5    
     2    1   7.551     1   1   1   1   H18   bmse000945   5    
     2    2   131.585   1   1   1   1   C9    bmse000945   5    
     2    2   131.585   1   1   1   1   C4    bmse000945   5    
     2    2   131.585   1   1   1   1   C5    bmse000945   5    
     2    2   131.585   1   1   1   1   C2    bmse000945   5    
     2    2   131.585   1   1   1   1   C3    bmse000945   5    
     2    2   131.585   1   1   1   1   C1    bmse000945   5    
     2    2   131.585   1   1   1   1   C8    bmse000945   5    
     3    1   7.545     1   1   1   1   H25   bmse000945   5    
     3    1   7.545     1   1   1   1   H26   bmse000945   5    
     3    1   7.545     1   1   1   1   H21   bmse000945   5    
     3    1   7.545     1   1   1   1   H22   bmse000945   5    
     3    1   7.545     1   1   1   1   H19   bmse000945   5    
     3    1   7.545     1   1   1   1   H20   bmse000945   5    
     3    1   7.545     1   1   1   1   H18   bmse000945   5    
     3    2   129.077   1   1   1   1   C9    bmse000945   5    
     3    2   129.077   1   1   1   1   C4    bmse000945   5    
     3    2   129.077   1   1   1   1   C5    bmse000945   5    
     3    2   129.077   1   1   1   1   C2    bmse000945   5    
     3    2   129.077   1   1   1   1   C3    bmse000945   5    
     3    2   129.077   1   1   1   1   C1    bmse000945   5    
     3    2   129.077   1   1   1   1   C8    bmse000945   5    
     4    1   7.942     1   1   1   1   H23   bmse000945   5    
     4    1   7.942     1   1   1   1   H24   bmse000945   5    
     4    2   126.282   1   1   1   1   C6    bmse000945   5    
     4    2   126.282   1   1   1   1   C7    bmse000945   5    
     5    1   8.251     1   1   1   1   H25   bmse000945   5    
     5    1   8.251     1   1   1   1   H26   bmse000945   5    
     5    1   8.251     1   1   1   1   H21   bmse000945   5    
     5    1   8.251     1   1   1   1   H22   bmse000945   5    
     5    1   8.251     1   1   1   1   H19   bmse000945   5    
     5    1   8.251     1   1   1   1   H20   bmse000945   5    
     5    1   8.251     1   1   1   1   H18   bmse000945   5    
     5    2   125.687   1   1   1   1   C9    bmse000945   5    
     5    2   125.687   1   1   1   1   C4    bmse000945   5    
     5    2   125.687   1   1   1   1   C5    bmse000945   5    
     5    2   125.687   1   1   1   1   C2    bmse000945   5    
     5    2   125.687   1   1   1   1   C3    bmse000945   5    
     5    2   125.687   1   1   1   1   C1    bmse000945   5    
     5    2   125.687   1   1   1   1   C8    bmse000945   5    
     6    1   7.439     1   1   1   1   H25   bmse000945   5    
     6    1   7.439     1   1   1   1   H26   bmse000945   5    
     6    1   7.439     1   1   1   1   H21   bmse000945   5    
     6    1   7.439     1   1   1   1   H22   bmse000945   5    
     6    1   7.439     1   1   1   1   H19   bmse000945   5    
     6    1   7.439     1   1   1   1   H20   bmse000945   5    
     6    1   7.439     1   1   1   1   H18   bmse000945   5    
     6    2   125.265   1   1   1   1   C9    bmse000945   5    
     6    2   125.265   1   1   1   1   C4    bmse000945   5    
     6    2   125.265   1   1   1   1   C5    bmse000945   5    
     6    2   125.265   1   1   1   1   C2    bmse000945   5    
     6    2   125.265   1   1   1   1   C3    bmse000945   5    
     6    2   125.265   1   1   1   1   C1    bmse000945   5    
     6    2   125.265   1   1   1   1   C8    bmse000945   5    
     7    1   7.588     1   1   1   1   H25   bmse000945   5    
     7    1   7.588     1   1   1   1   H26   bmse000945   5    
     7    1   7.588     1   1   1   1   H21   bmse000945   5    
     7    1   7.588     1   1   1   1   H22   bmse000945   5    
     7    1   7.588     1   1   1   1   H19   bmse000945   5    
     7    1   7.588     1   1   1   1   H20   bmse000945   5    
     7    1   7.588     1   1   1   1   H18   bmse000945   5    
     7    2   118.089   1   1   1   1   C9    bmse000945   5    
     7    2   118.089   1   1   1   1   C4    bmse000945   5    
     7    2   118.089   1   1   1   1   C5    bmse000945   5    
     7    2   118.089   1   1   1   1   C2    bmse000945   5    
     7    2   118.089   1   1   1   1   C3    bmse000945   5    
     7    2   118.089   1   1   1   1   C1    bmse000945   5    
     7    2   118.089   1   1   1   1   C8    bmse000945   5    
     8    1   6.848     1   1   1   1   H27   bmse000945   5    
     8    2   107.543   1   1   1   1   C10   bmse000945   5    
     9    1   7.594     1   1   1   1   H25   bmse000945   5    
     9    1   7.594     1   1   1   1   H26   bmse000945   5    
     9    1   7.594     1   1   1   1   H21   bmse000945   5    
     9    1   7.594     1   1   1   1   H22   bmse000945   5    
     9    1   7.594     1   1   1   1   H19   bmse000945   5    
     9    1   7.594     1   1   1   1   H20   bmse000945   5    
     9    1   7.594     1   1   1   1   H18   bmse000945   5    
     9    2   133.912   1   1   1   1   C9    bmse000945   5    
     9    2   133.912   1   1   1   1   C4    bmse000945   5    
     9    2   133.912   1   1   1   1   C5    bmse000945   5    
     9    2   133.912   1   1   1   1   C2    bmse000945   5    
     9    2   133.912   1   1   1   1   C3    bmse000945   5    
     9    2   133.912   1   1   1   1   C1    bmse000945   5    
     9    2   133.912   1   1   1   1   C8    bmse000945   5    
     10   1   7.712     1   1   1   1   H25   bmse000945   5    
     10   1   7.712     1   1   1   1   H26   bmse000945   5    
     10   1   7.712     1   1   1   1   H21   bmse000945   5    
     10   1   7.712     1   1   1   1   H22   bmse000945   5    
     10   1   7.712     1   1   1   1   H19   bmse000945   5    
     10   1   7.712     1   1   1   1   H20   bmse000945   5    
     10   1   7.712     1   1   1   1   H18   bmse000945   5    
     10   2   118.047   1   1   1   1   C9    bmse000945   5    
     10   2   118.047   1   1   1   1   C4    bmse000945   5    
     10   2   118.047   1   1   1   1   C5    bmse000945   5    
     10   2   118.047   1   1   1   1   C2    bmse000945   5    
     10   2   118.047   1   1   1   1   C3    bmse000945   5    
     10   2   118.047   1   1   1   1   C1    bmse000945   5    
     10   2   118.047   1   1   1   1   C8    bmse000945   5    

   stop_

save_
