data_bmse000732

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000732
   _Entry.Title                         6_ethylmercaptopurine
   _Entry.Version_type                  update
   _Entry.Submission_date               2010-03-31
   _Entry.Accession_date                2010-03-31
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2010-03-31
   _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/BMSE000732
   _Entry.BMRB_internal_directory_name  6_ethylmercaptopurine

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

     1   Francisca   Jofre      ?    bmse000732    
     2   Mark        Anderson   E.   bmse000732    
     3   John        Markley    L.   bmse000732    
     4   Ravi        Rapolu     ?    bmse000732    

   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   bmse000732    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000732    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   7   bmse000732    
     '1H chemical shifts'    7   bmse000732    

   stop_

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

     1    2010-03-31   2010-03-31   original   BMRB     'Original spectra from MMC'                                                            bmse000732    
     2    2010-10-08   2010-03-31   update     BMRB     'Removed empty loops for database compliance'                                          bmse000732    
     3    2010-10-20   2010-03-31   update     Author   'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre'            bmse000732    
     4    2010-11-16   2010-03-31   update     BMRB     'Updated chem comp Paramagnetic and Aromatic'                                          bmse000732    
     5    2011-01-31   2010-03-31   update     BMRB     'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C'                               bmse000732    
     6    2011-04-04   2010-03-31   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000732    
     7    2011-09-09   2010-03-31   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000732    
     8    2011-12-14   2010-03-31   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000732    
     9    2011-12-16   2010-03-31   update     BMRB     'Standardized solvent'                                                                 bmse000732    
     10   2012-04-24   2010-03-31   update     BMRB     'removed existing assignments, existing spectral peaks'                                bmse000732    
     11   2012-04-24   2010-03-31   update     BMRB     'Updating transitions; fixed peak description'                                         bmse000732    
     12   2012-04-30   2010-03-31   update     BMRB     'removed existing assignments, existing spectral peaks'                                bmse000732    
     13   2012-04-30   2010-03-31   update     BMRB     'Updating transitions; fixed peak description'                                         bmse000732    
     14   2012-07-24   2010-03-31   update     BMRB     'Fixed potential erros in assigned chemical shifts'                                    bmse000732    
     15   2012-09-13   2010-03-31   update     BMRB     'Added PubChem SID 111677863 to database loop'                                         bmse000732    
     16   2012-10-17   2010-03-31   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000732    
     17   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000732    
     18   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000732    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000732
   _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.   bmse000732   1    
     2    T.   Barrett      T.   ?    bmse000732   1    
     3    D.   Benson       D.   A.   bmse000732   1    
     4    S.   Bryant       S.   H.   bmse000732   1    
     5    K.   Canese       K.   ?    bmse000732   1    
     6    V.   Chetvenin    V.   ?    bmse000732   1    
     7    D.   Church       D.   M.   bmse000732   1    
     8    M.   DiCuccio     M.   ?    bmse000732   1    
     9    R.   Edgar        R.   ?    bmse000732   1    
     10   S.   Federhen     S.   ?    bmse000732   1    
     11   L.   Geer         L.   Y.   bmse000732   1    
     12   W.   Helmberg     W.   ?    bmse000732   1    
     13   Y.   Kapustin     Y.   ?    bmse000732   1    
     14   D.   Kenton       D.   L.   bmse000732   1    
     15   O.   Khovayko     O.   ?    bmse000732   1    
     16   D.   Lipman       D.   J.   bmse000732   1    
     17   T.   Madden       T.   L.   bmse000732   1    
     18   D.   Maglott      D.   R.   bmse000732   1    
     19   J.   Ostell       J.   ?    bmse000732   1    
     20   K.   Pruitt       K.   D.   bmse000732   1    
     21   G.   Schuler      G.   D.   bmse000732   1    
     22   L.   Schriml      L.   M.   bmse000732   1    
     23   E.   Sequeira     E.   ?    bmse000732   1    
     24   S.   Sherry       S.   T.   bmse000732   1    
     25   K.   Sirotkin     K.   ?    bmse000732   1    
     26   A.   Souvorov     A.   ?    bmse000732   1    
     27   G.   Starchenko   G.   ?    bmse000732   1    
     28   T.   Suzek        T.   O.   bmse000732   1    
     29   R.   Tatusov      R.   ?    bmse000732   1    
     30   T.   Tatusova     T.   A.   bmse000732   1    
     31   L.   Bagner       L.   ?    bmse000732   1    
     32   E.   Yaschenko    E.   ?    bmse000732   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000732
   _Assembly.ID                    1
   _Assembly.Name                  6-ethylmercaptopurine
   _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   6-ethylmercaptopurine   1   $6-ethylmercaptopurine   yes   native   no   no   bmse000732   1    

   stop_

save_

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

save_6-ethylmercaptopurine
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     6-ethylmercaptopurine
   _Entity.Entry_ID                         bmse000732
   _Entity.ID                               1
   _Entity.Name                             6-ethylmercaptopurine
   _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   bmse000732   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      bmse000732
   _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   $6-ethylmercaptopurine   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000732   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      bmse000732
   _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   $6-ethylmercaptopurine   'chemical synthesis'   bmse000732   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                         bmse000732
   _Chem_comp.ID                               1
   _Chem_comp.Provenance                       PubChem
   _Chem_comp.Name                             6-ethylmercaptopurine
   _Chem_comp.Type                             non-polymer
   _Chem_comp.BMRB_code                        bmse000732
   _Chem_comp.InChI_code                       InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)
   _Chem_comp.Paramagnetic                     no
   _Chem_comp.Aromatic                         yes
   _Chem_comp.Formula                          'C7 H8 N4 S'
   _Chem_comp.Formula_weight                   180.23022
   _Chem_comp.Formula_mono_iso_wt_nat          180.0469669676
   _Chem_comp.Formula_mono_iso_wt_13C          187.0704508322
   _Chem_comp.Formula_mono_iso_wt_15N          184.0351065404
   _Chem_comp.Formula_mono_iso_wt_13C_15N      191.058590405
   _Chem_comp.Image_file_name                  bmse000732.png
   _Chem_comp.Image_file_format                png
   _Chem_comp.Struct_file_name                 bmse000732.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

     6-Ethylsulfanyl-9H-purine   synonym   bmse000732   1    
     6-(Ethylthio)purine         synonym   bmse000732   1    
     6-Ethylmercaptopurine       synonym   bmse000732   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/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)
;
INCHI   na       na      bmse000732   1    
     InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)    INCHI   ALATIS   3.003   bmse000732   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

     6-ethylsulfanyl-7H-purine   PUBCHEM_IUPAC_NAME               bmse000732   1    
     6-(ethylthio)-7H-purine     PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000732   1    
     6-ethylsulfanyl-7H-purine   PUBCHEM_IUPAC_OPENEYE_NAME       bmse000732   1    
     6-(ethylthio)-7H-purine     PUBCHEM_IUPAC_CAS_NAME           bmse000732   1    
     6-ethylsulfanyl-7H-purine   PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000732   1    

   stop_

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

     canonical   CCSC1=NC=NC2=C1NC=N2   bmse000732   1    
     isomeric    CCSC1=NC=NC2=C1NC=N2   bmse000732   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

     S12   S   2.8660   0.7500    1    bmse000732   1    
     N8    N   4.6783   -0.4453   2    bmse000732   1    
     N9    N   4.6783   -2.0547   3    bmse000732   1    
     N11   N   2.0000   -0.7500   4    bmse000732   1    
     N10   N   2.8660   -2.2500   5    bmse000732   1    
     C5    C   3.7321   -0.7500   6    bmse000732   1    
     C7    C   2.8660   -0.2500   7    bmse000732   1    
     C6    C   3.7321   -1.7500   8    bmse000732   1    
     C2    C   2.0000   1.2500    9    bmse000732   1    
     C3    C   5.2619   -1.2500   10   bmse000732   1    
     C1    C   2.0000   2.2500    11   bmse000732   1    
     C4    C   2.0000   -1.7500   12   bmse000732   1    
     H20   H   4.8709   0.1441    13   bmse000732   1    
     H16   H   1.3894   1.3577    14   bmse000732   1    
     H17   H   1.7879   0.6674    15   bmse000732   1    
     H18   H   5.8819   -1.2500   16   bmse000732   1    
     H15   H   2.6200   2.2500    17   bmse000732   1    
     H13   H   2.0000   2.8700    18   bmse000732   1    
     H14   H   1.3800   2.2500    19   bmse000732   1    
     H19   H   1.4631   -2.0600   20   bmse000732   1    

   stop_

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

     S12   S1    BMRB     bmse000732   1    
     N8    N2    BMRB     bmse000732   1    
     N9    N3    BMRB     bmse000732   1    
     N11   N4    BMRB     bmse000732   1    
     N10   N5    BMRB     bmse000732   1    
     C5    C6    BMRB     bmse000732   1    
     C7    C7    BMRB     bmse000732   1    
     C6    C8    BMRB     bmse000732   1    
     C2    C9    BMRB     bmse000732   1    
     C3    C10   BMRB     bmse000732   1    
     C1    C11   BMRB     bmse000732   1    
     C4    C12   BMRB     bmse000732   1    
     H20   H13   BMRB     bmse000732   1    
     H16   H14   BMRB     bmse000732   1    
     H17   H15   BMRB     bmse000732   1    
     H18   H16   BMRB     bmse000732   1    
     H15   H17   BMRB     bmse000732   1    
     H13   H18   BMRB     bmse000732   1    
     H14   H19   BMRB     bmse000732   1    
     H19   H20   BMRB     bmse000732   1    
     S12   S12   ALATIS   bmse000732   1    
     N8    N8    ALATIS   bmse000732   1    
     N9    N9    ALATIS   bmse000732   1    
     N11   N11   ALATIS   bmse000732   1    
     N10   N10   ALATIS   bmse000732   1    
     C5    C5    ALATIS   bmse000732   1    
     C7    C7    ALATIS   bmse000732   1    
     C6    C6    ALATIS   bmse000732   1    
     C2    C2    ALATIS   bmse000732   1    
     C3    C3    ALATIS   bmse000732   1    
     C1    C1    ALATIS   bmse000732   1    
     C4    C4    ALATIS   bmse000732   1    
     H20   H20   ALATIS   bmse000732   1    
     H16   H16   ALATIS   bmse000732   1    
     H17   H17   ALATIS   bmse000732   1    
     H18   H18   ALATIS   bmse000732   1    
     H15   H15   ALATIS   bmse000732   1    
     H13   H13   ALATIS   bmse000732   1    
     H14   H14   ALATIS   bmse000732   1    
     H19   H19   ALATIS   bmse000732   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   S12   C7    bmse000732   1    
     2    covalent   SING   S12   C2    bmse000732   1    
     3    covalent   SING   N8    C5    bmse000732   1    
     4    covalent   SING   N8    C3    bmse000732   1    
     5    covalent   SING   N8    H20   bmse000732   1    
     6    covalent   SING   N9    C6    bmse000732   1    
     7    covalent   DOUB   N9    C3    bmse000732   1    
     8    covalent   DOUB   N11   C7    bmse000732   1    
     9    covalent   SING   N11   C4    bmse000732   1    
     10   covalent   SING   N10   C6    bmse000732   1    
     11   covalent   DOUB   N10   C4    bmse000732   1    
     12   covalent   SING   C5    C7    bmse000732   1    
     13   covalent   DOUB   C5    C6    bmse000732   1    
     14   covalent   SING   C2    C1    bmse000732   1    
     15   covalent   SING   C2    H16   bmse000732   1    
     16   covalent   SING   C2    H17   bmse000732   1    
     17   covalent   SING   C3    H18   bmse000732   1    
     18   covalent   SING   C1    H15   bmse000732   1    
     19   covalent   SING   C1    H13   bmse000732   1    
     20   covalent   SING   C1    H14   bmse000732   1    
     21   covalent   SING   C4    H19   bmse000732   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          111677863      sid                 6-ethylmercaptopurine   'matching entry'   bmse000732   1    
     no    PubChem          94971          cid                 6-ethylmercaptopurine   'matching entry'   bmse000732   1    
     no    PubChem          72794223       sid                 6-ethylmercaptopurine   'matching entry'   bmse000732   1    
     no    PubChem          85485371       sid                 6-ethylmercaptopurine   'matching entry'   bmse000732   1    
     no    PubChem          24894541       sid                 6-ethylmercaptopurine   'matching entry'   bmse000732   1    
     no    PubChem          17395623       sid                 6-ethylmercaptopurine   'matching entry'   bmse000732   1    
     no    'CAS Registry'   5417-84-5      'registry number'   6-ethylmercaptopurine   'matching entry'   bmse000732   1    
     no    Sigma-Aldrich    E4126_SIGMA    ?                   6-ethylmercaptopurine   'matching entry'   bmse000732   1    
     no    ChEBI            CHEBI:292912   ?                   6-ethylmercaptopurine   'matching entry'   bmse000732   1    
     no    KEGG             C14623         'compound ID'       6-ethylmercaptopurine   'matching entry'   bmse000732   1    
     no    ZINC             ZINC00402884   ?                   6-ethylmercaptopurine   'matching entry'   bmse000732   1    
     yes   MMCD             cq_16293       ?                   6-ethylmercaptopurine   'matching entry'   bmse000732   1    
     yes   CAS              5417-84-5      ?                   6-ethylmercaptopurine   'matching entry'   bmse000732   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   bmse000732   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000732
   _Sample.ID            1
   _Sample.Type          solution

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

     1   6-ethylmercaptopurine   'natural abundance'   1   $6-ethylmercaptopurine   Solute      Saturated   1   Sigma-Aldrich   6_ethylmercaptopurine   n/a   bmse000732   1    
     2   methanol                '100% deuterated'     1   ?                        Solvent     100         %   ?               ?                       ?     bmse000732   1    
     3   TMS                     ?                     1   ?                        Reference   0.5         %   ?               ?                       ?     bmse000732   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      bmse000732
   _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   bmse000732   1    
     temperature   298   K    bmse000732   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000732
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000732   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000732   1    
     Processing        bmse000732   1    
     'Data analysis'   bmse000732   1    
     'Peak picking'    bmse000732   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000732
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000732   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000732   2    
     Processing        bmse000732   2    
     'Data analysis'   bmse000732   2    
     'Peak picking'    bmse000732   2    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      bmse000732
   _Software.ID            3
   _Software.Name          NUTS
   _Software.Version       '1D Version - 20060331'

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Acorn NMR Inc.'   bmse000732   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000732   3    
     'Peak picking'    bmse000732   3    

   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        bmse000732
   _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      bmse000732
   _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   bmse000732   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000732   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000732   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000732   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000732   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000732   1    
     7   '2D [1H,13C]-HMBC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000732   1    
     8   '2D [1H,1H]-COSY'    yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000732   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'   bmse000732   1    
     1   1H.png            image/png        nmr/set01/spectra   'Spectral image'             bmse000732   1    
     2   HH_TOCSY          text/directory   nmr/set01/          'NMR experiment directory'   bmse000732   1    
     2   HH_TOCSY.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000732   1    
     3   13C               text/directory   nmr/set01/          'NMR experiment directory'   bmse000732   1    
     3   13C.png           image/png        nmr/set01/spectra   'Spectral image'             bmse000732   1    
     4   DEPT_90           text/directory   nmr/set01/          'NMR experiment directory'   bmse000732   1    
     4   DEPT_90.png       image/png        nmr/set01/spectra   'Spectral image'             bmse000732   1    
     5   DEPT_135          text/directory   nmr/set01/          'NMR experiment directory'   bmse000732   1    
     5   DEPT_135.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000732   1    
     6   1H_13C_HSQC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000732   1    
     6   1H_13C_HSQC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000732   1    
     7   1H_13C_HMBC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000732   1    
     7   1H_13C_HMBC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000732   1    
     8   HH_COSY           text/directory   nmr/set01/          'NMR experiment directory'   bmse000732   1    
     8   HH_COSY.png       image/png        nmr/set01/spectra   'Spectral image'             bmse000732   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      bmse000732
   _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   bmse000732   1    
     C   13   TMS   'methyl carbon'    ppm   0.00   internal   direct   1.000000000   bmse000732   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                     bmse000732
   _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   bmse000732   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000732   1    
     3   '1D 13C'             1   $sample_1   bmse000732   1    
     4   '1D DEPT90'          1   $sample_1   bmse000732   1    
     5   '1D DEPT135'         1   $sample_1   bmse000732   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000732   1    
     7   '2D [1H,13C]-HMBC'   1   $sample_1   bmse000732   1    
     8   '2D [1H,1H]-COSY'    1   $sample_1   bmse000732   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   bmse000732   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   C5    C   13   130.005   1   C6    bmse000732   1    
     2    1   1   1   C7    C   13   161.024   1   C7    bmse000732   1    
     3    1   1   1   C6    C   13   151.570   1   C8    bmse000732   1    
     4    1   1   1   C2    C   13   24.138    1   C9    bmse000732   1    
     5    1   1   1   C3    C   13   144.221   1   C10   bmse000732   1    
     6    1   1   1   C1    C   13   15.299    1   C11   bmse000732   1    
     7    1   1   1   C4    C   13   153.076   1   C12   bmse000732   1    
     8    1   1   1   H16   H   1    3.397     1   H14   bmse000732   1    
     9    1   1   1   H17   H   1    3.397     1   H15   bmse000732   1    
     10   1   1   1   H18   H   1    8.342     1   H16   bmse000732   1    
     11   1   1   1   H15   H   1    1.440     1   H17   bmse000732   1    
     12   1   1   1   H13   H   1    1.440     1   H18   bmse000732   1    
     13   1   1   1   H14   H   1    1.440     1   H19   bmse000732   1    
     14   1   1   1   H19   H   1    8.671     1   H20   bmse000732   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                       bmse000732
   _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   bmse000732   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   bmse000732   1    
     2   $software_2   bmse000732   1    
     3   $software_3   bmse000732   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000732   1    
     2   bmse000732   1    
     3   bmse000732   1    
     4   bmse000732   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   0.5   ?     integration   bmse000732   1    
     2   0.5   ?     integration   bmse000732   1    
     3   2     0.5   integration   bmse000732   1    
     4   3     0.5   integration   bmse000732   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   8.671   s   bmse000732   1    
     2   1   8.342   s   bmse000732   1    
     3   1   3.397   q   bmse000732   1    
     4   1   1.440   t   bmse000732   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   8.671   1   1   1   1   H19   bmse000732   1    
     2   1   8.342   1   1   1   1   H18   bmse000732   1    
     3   1   3.397   1   1   1   1   H16   bmse000732   1    
     3   1   3.397   1   1   1   1   H17   bmse000732   1    
     4   1   1.440   1   1   1   1   H15   bmse000732   1    
     4   1   1.440   1   1   1   1   H13   bmse000732   1    
     4   1   1.440   1   1   1   1   H14   bmse000732   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse000732   1    
     2   bmse000732   1    
     3   bmse000732   1    
     4   bmse000732   1    
     5   bmse000732   1    
     6   bmse000732   1    
     7   bmse000732   1    
     8   bmse000732   1    
     9   bmse000732   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   8869696    Height   bmse000732   1    
     2   6899012    Height   bmse000732   1    
     3   4731474    Height   bmse000732   1    
     4   13925178   Height   bmse000732   1    
     5   13939931   Height   bmse000732   1    
     6   4929904    Height   bmse000732   1    
     7   13522662   Height   bmse000732   1    
     8   27149392   Height   bmse000732   1    
     9   13240246   Height   bmse000732   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   8.670   bmse000732   1    
     2   1   8.341   bmse000732   1    
     3   1   3.419   bmse000732   1    
     4   1   3.403   bmse000732   1    
     5   1   3.389   bmse000732   1    
     6   1   3.374   bmse000732   1    
     7   1   1.453   bmse000732   1    
     8   1   1.439   bmse000732   1    
     9   1   1.424   bmse000732   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                       bmse000732
   _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   bmse000732   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   bmse000732   2    
     2   $software_2   bmse000732   2    
     3   $software_3   bmse000732   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000732   2    
     2   bmse000732   2    
     3   bmse000732   2    
     4   bmse000732   2    
     5   bmse000732   2    
     6   bmse000732   2    
     7   bmse000732   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   161.024   bmse000732   2    
     2   1   153.076   bmse000732   2    
     3   1   151.570   bmse000732   2    
     4   1   144.221   bmse000732   2    
     5   1   130.005   bmse000732   2    
     6   1   24.138    bmse000732   2    
     7   1   15.299    bmse000732   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   161.024   1   1   1   1   C7   bmse000732   2    
     2   1   153.076   1   1   1   1   C4   bmse000732   2    
     3   1   151.570   1   1   1   1   C6   bmse000732   2    
     4   1   144.221   1   1   1   1   C3   bmse000732   2    
     5   1   130.005   1   1   1   1   C5   bmse000732   2    
     6   1   24.138    1   1   1   1   C2   bmse000732   2    
     7   1   15.299    1   1   1   1   C1   bmse000732   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse000732   2    
     2   bmse000732   2    
     3   bmse000732   2    
     4   bmse000732   2    
     5   bmse000732   2    
     6   bmse000732   2    
     7   bmse000732   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   3438677     Height   bmse000732   2    
     2   -2591747    Height   bmse000732   2    
     3   3295905     Height   bmse000732   2    
     4   36656976    Height   bmse000732   2    
     5   282410      Height   bmse000732   2    
     6   305391424   Height   bmse000732   2    
     7   436778496   Height   bmse000732   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   160.955   bmse000732   2    
     2   1   153.165   bmse000732   2    
     3   1   151.428   bmse000732   2    
     4   1   144.198   bmse000732   2    
     5   1   130.045   bmse000732   2    
     6   1   24.149    bmse000732   2    
     7   1   15.312    bmse000732   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                       bmse000732
   _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   bmse000732   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   bmse000732   3    
     2   $software_2   bmse000732   3    
     3   $software_3   bmse000732   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000732   3    
     2   bmse000732   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   153.077   bmse000732   3    
     2   1   144.188   bmse000732   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   153.077   1   1   1   1   C4   bmse000732   3    
     2   1   144.188   1   1   1   1   C3   bmse000732   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                       bmse000732
   _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   bmse000732   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   bmse000732   4    
     2   $software_2   bmse000732   4    
     3   $software_3   bmse000732   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000732   4    
     2   bmse000732   4    
     3   bmse000732   4    
     4   bmse000732   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   153.078   positive   bmse000732   4    
     2   1   144.191   positive   bmse000732   4    
     3   1   24.139    negative   bmse000732   4    
     4   1   15.298    positive   bmse000732   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   153.078   1   1   1   1   C4   bmse000732   4    
     2   1   144.191   1   1   1   1   C3   bmse000732   4    
     3   1   24.139    1   1   1   1   C2   bmse000732   4    
     4   1   15.298    1   1   1   1   C1   bmse000732   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                       bmse000732
   _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   bmse000732   5    
     2   C   13   'Full C'   29664.5950108848   bmse000732   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   bmse000732   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000732   5    
     2   bmse000732   5    
     3   bmse000732   5    
     4   bmse000732   5    
     5   bmse000732   5    
     6   bmse000732   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   8.674     1JCH   bmse000732   5    
     1   2   153.030   1JCH   bmse000732   5    
     2   1   8.343     1JCH   bmse000732   5    
     2   2   144.033   1JCH   bmse000732   5    
     3   1   3.404     1JCH   bmse000732   5    
     3   2   24.160    1JCH   bmse000732   5    
     4   1   1.440     1JCH   bmse000732   5    
     4   2   15.390    1JCH   bmse000732   5    
     5   1   1.443     LR     bmse000732   5    
     5   2   24.160    LR     bmse000732   5    
     6   1   3.407     LR     bmse000732   5    
     6   2   15.390    LR     bmse000732   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   8.674     1   1   1   1   H19   bmse000732   5    
     1   2   153.030   1   1   1   1   C4    bmse000732   5    
     2   1   8.343     1   1   1   1   H18   bmse000732   5    
     2   2   144.033   1   1   1   1   C3    bmse000732   5    
     3   1   3.404     1   1   1   1   H16   bmse000732   5    
     3   1   3.404     1   1   1   1   H17   bmse000732   5    
     3   2   24.160    1   1   1   1   C2    bmse000732   5    
     4   1   1.440     1   1   1   1   H15   bmse000732   5    
     4   1   1.440     1   1   1   1   H13   bmse000732   5    
     4   1   1.440     1   1   1   1   H14   bmse000732   5    
     4   2   15.390    1   1   1   1   C1    bmse000732   5    
     5   1   1.443     1   1   1   1   H15   bmse000732   5    
     5   1   1.443     1   1   1   1   H13   bmse000732   5    
     5   1   1.443     1   1   1   1   H14   bmse000732   5    
     5   2   24.160    1   1   1   1   C2    bmse000732   5    
     6   1   3.407     1   1   1   1   H16   bmse000732   5    
     6   1   3.407     1   1   1   1   H17   bmse000732   5    
     6   2   15.390    1   1   1   1   C1    bmse000732   5    

   stop_

save_

save_spectral_peak_HMBC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_HMBC
   _Spectral_peak_list.Entry_ID                       bmse000732
   _Spectral_peak_list.ID                             6
   _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                  7
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HMBC'
   _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   bmse000732   6    
     2   C   13   'Full C'   29664.5950108848   bmse000732   6    

   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   bmse000732   6    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000732   6    
     2   bmse000732   6    

   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   3.392     LR   bmse000732   6    
     1   2   160.763   LR   bmse000732   6    
     2   1   8.665     LR   bmse000732   6    
     2   2   160.691   LR   bmse000732   6    

   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   3.392     1   1   1   1   H16   bmse000732   6    
     1   1   3.392     1   1   1   1   H17   bmse000732   6    
     1   2   160.763   1   1   1   1   C7    bmse000732   6    
     2   1   8.665     1   1   1   1   H19   bmse000732   6    
     2   2   160.691   1   1   1   1   C7    bmse000732   6    

   stop_

save_
