data_bmse000917

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000917
   _Entry.Title                         anthranilic_acid
   _Entry.Version_type                  update
   _Entry.Submission_date               2012-02-13
   _Entry.Accession_date                2012-02-13
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2012-02-13
   _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/BMSE000917
   _Entry.BMRB_internal_directory_name  anthranilic_acid

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

     1   Francisca   Jofre      F.   ?    bmse000917    
     2   Mark        Anderson   M.   E.   bmse000917    
     3   John        Markley    J.   L.   bmse000917    

   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   bmse000917    
     2   metabolomics   'Biological Magnetic Resonance Bank'      BMRB     bmse000917    

   stop_

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

     1   2012-02-13   2012-02-13   original   BMRB   'Original spectra from BMRB'                                                           bmse000917    
     2   2012-09-13   2012-02-13   update     BMRB   'Added PubChem SID 144080918 to database loop'                                         bmse000917    
     3   2012-10-17   2012-02-13   update     BMRB   'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000917    
     4   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000917    
     5   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse000917    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000917
   _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.   bmse000917   1    
     2    T.   Barrett      T.   ?    bmse000917   1    
     3    D.   Benson       D.   A.   bmse000917   1    
     4    S.   Bryant       S.   H.   bmse000917   1    
     5    K.   Canese       K.   ?    bmse000917   1    
     6    V.   Chetvenin    V.   ?    bmse000917   1    
     7    D.   Church       D.   M.   bmse000917   1    
     8    M.   DiCuccio     M.   ?    bmse000917   1    
     9    R.   Edgar        R.   ?    bmse000917   1    
     10   S.   Federhen     S.   ?    bmse000917   1    
     11   L.   Geer         L.   Y.   bmse000917   1    
     12   W.   Helmberg     W.   ?    bmse000917   1    
     13   Y.   Kapustin     Y.   ?    bmse000917   1    
     14   D.   Kenton       D.   L.   bmse000917   1    
     15   O.   Khovayko     O.   ?    bmse000917   1    
     16   D.   Lipman       D.   J.   bmse000917   1    
     17   T.   Madden       T.   L.   bmse000917   1    
     18   D.   Maglott      D.   R.   bmse000917   1    
     19   J.   Ostell       J.   ?    bmse000917   1    
     20   K.   Pruitt       K.   D.   bmse000917   1    
     21   G.   Schuler      G.   D.   bmse000917   1    
     22   L.   Schriml      L.   M.   bmse000917   1    
     23   E.   Sequeira     E.   ?    bmse000917   1    
     24   S.   Sherry       S.   T.   bmse000917   1    
     25   K.   Sirotkin     K.   ?    bmse000917   1    
     26   A.   Souvorov     A.   ?    bmse000917   1    
     27   G.   Starchenko   G.   ?    bmse000917   1    
     28   T.   Suzek        T.   O.   bmse000917   1    
     29   R.   Tatusov      R.   ?    bmse000917   1    
     30   T.   Tatusova     T.   A.   bmse000917   1    
     31   L.   Bagner       L.   ?    bmse000917   1    
     32   E.   Yaschenko    E.   ?    bmse000917   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000917
   _Assembly.ID                    1
   _Assembly.Name                  'Anthranilic acid'
   _Assembly.Number_of_components  1
   _Assembly.Organic_ligands       0
   _Assembly.Non_standard_bonds    no
   _Assembly.Paramagnetic          no
   _Assembly.Thiol_state           'not reported'

   loop_
      _Entity_assembly.ID
      _Entity_assembly.Entity_assembly_name
      _Entity_assembly.Entity_ID
      _Entity_assembly.Entity_label
      _Entity_assembly.Experimental_data_reported
      _Entity_assembly.Physical_state
      _Entity_assembly.Conformational_isomer
      _Entity_assembly.Chemical_exchange_state
      _Entity_assembly.Entry_ID
      _Entity_assembly.Assembly_ID

     1   anthranilic_acid   1   $anthranilic_acid   yes   native   no   no   bmse000917   1    

   stop_

save_

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

save_anthranilic_acid
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     anthranilic_acid
   _Entity.Entry_ID                         bmse000917
   _Entity.ID                               1
   _Entity.Name                             'anthranilic acid'
   _Entity.Type                             non-polymer
   _Entity.Ambiguous_conformational_states  no
   _Entity.Ambiguous_chem_comp_sites        no
   _Entity.Nstd_monomer                     no
   _Entity.Nstd_chirality                   no
   _Entity.Nstd_linkage                     no
   _Entity.Paramagnetic                     no
   _Entity.Thiol_state                      'not reported'

   loop_
      _Entity_comp_index.ID
      _Entity_comp_index.Comp_ID
      _Entity_comp_index.Comp_label
      _Entity_comp_index.Entry_ID
      _Entity_comp_index.Entity_ID

     1   1   $chem_comp_1   bmse000917   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      bmse000917
   _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   $anthranilic_acid   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000917   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      bmse000917
   _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   $anthranilic_acid   'chemical synthesis'   bmse000917   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                         bmse000917
   _Chem_comp.ID                               1
   _Chem_comp.Provenance                       PubChem
   _Chem_comp.Name                             'Anthranilic acid'
   _Chem_comp.Type                             non-polymer
   _Chem_comp.InChI_code                       InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
   _Chem_comp.Paramagnetic                     no
   _Chem_comp.Aromatic                         yes
   _Chem_comp.Formula                          'C7 H7 N O2'
   _Chem_comp.Formula_weight                   137.1359800000
   _Chem_comp.Formula_mono_iso_wt_nat          137.047678474
   _Chem_comp.Formula_mono_iso_wt_13C          144.071162339
   _Chem_comp.Formula_mono_iso_wt_15N          138.044713367
   _Chem_comp.Formula_mono_iso_wt_13C_15N      145.0681972319
   _Chem_comp.Image_file_name                  bmse000917.png
   _Chem_comp.Image_file_format                png
   _Chem_comp.Struct_file_name                 bmse000917.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

     'o-Aminobenzoic acid'                synonym   bmse000917   1    
     2-Carboxyaniline                     synonym   bmse000917   1    
     'Anthranilic acid'                   synonym   bmse000917   1    
     'Benzoic acid, o-amino-'             synonym   bmse000917   1    
     'Kyselina o-aminobenzoova [Czech]'   synonym   bmse000917   1    
     Anthranilate                         synonym   bmse000917   1    
     o-Carboxyaniline                     synonym   bmse000917   1    
     'ortho-Aminobenzoic acid'            synonym   bmse000917   1    
     '2-Aminobenzoic acid'                synonym   bmse000917   1    
     'ANTHRANILIC ACID'                   synonym   bmse000917   1    
     'Benzoic acid, 2-amino-'             synonym   bmse000917   1    
     'Kyselina anthranilova [Czech]'      synonym   bmse000917   1    
     1-Amino-2-carboxybenzene             synonym   bmse000917   1    
     2-Aminobenzoate                      synonym   bmse000917   1    
     'Vitamin L1'                         synonym   bmse000917   1    
     'o-Anthranilic acid'                 synonym   bmse000917   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/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)   INCHI   na       na      bmse000917   1    
     InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)   INCHI   ALATIS   3.003   bmse000917   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-aminobenzoic acid'   IUPAC               bmse000917   1    
     '2-aminobenzoic acid'   IUPAC_TRADITIONAL   bmse000917   1    
     '2-aminobenzoic acid'   IUPAC_CAS           bmse000917   1    
     '2-aminobenzoic acid'   IUPAC_OPENEYE       bmse000917   1    
     '2-aminobenzoic acid'   IUPAC_SYSTEMATIC    bmse000917   1    

   stop_

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

     isomeric    C1=CC=C(C(=C1)C(=O)O)N   bmse000917   1    
     canonical   C1=CC=C(C(=C1)C(=O)O)N   bmse000917   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

     C1    C   5.1350   -1.5600   1    bmse000917   1    
     C2    C   4.2690   -2.0600   2    bmse000917   1    
     C3    C   5.1350   -0.5600   3    bmse000917   1    
     C4    C   3.4030   -1.5600   4    bmse000917   1    
     C5    C   4.2690   -0.0600   5    bmse000917   1    
     C6    C   3.4030   -0.5600   6    bmse000917   1    
     C7    C   4.2690   0.9400    7    bmse000917   1    
     N8    N   2.5369   -0.0600   8    bmse000917   1    
     O9    O   5.1350   1.4400    9    bmse000917   1    
     O10   O   3.4030   1.4400    10   bmse000917   1    
     H11   H   5.6719   -1.8700   11   bmse000917   1    
     H12   H   4.2690   -2.6800   12   bmse000917   1    
     H13   H   5.6719   -0.2500   13   bmse000917   1    
     H14   H   2.8660   -1.8700   14   bmse000917   1    
     H15   H   2.0000   -0.3700   15   bmse000917   1    
     H16   H   2.5369   0.5600    16   bmse000917   1    
     H17   H   5.1350   2.0600    17   bmse000917   1    

   stop_

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

     C1    C1    BMRB     bmse000917   1    
     C2    C2    BMRB     bmse000917   1    
     C3    C3    BMRB     bmse000917   1    
     C4    C4    BMRB     bmse000917   1    
     C5    C5    BMRB     bmse000917   1    
     C6    C6    BMRB     bmse000917   1    
     C7    C7    BMRB     bmse000917   1    
     N8    N8    BMRB     bmse000917   1    
     O9    O9    BMRB     bmse000917   1    
     O10   O10   BMRB     bmse000917   1    
     H11   H11   BMRB     bmse000917   1    
     H12   H12   BMRB     bmse000917   1    
     H13   H13   BMRB     bmse000917   1    
     H14   H14   BMRB     bmse000917   1    
     H15   H15   BMRB     bmse000917   1    
     H16   H16   BMRB     bmse000917   1    
     H17   H17   BMRB     bmse000917   1    
     C1    C1    ALATIS   bmse000917   1    
     C2    C2    ALATIS   bmse000917   1    
     C3    C3    ALATIS   bmse000917   1    
     C4    C4    ALATIS   bmse000917   1    
     C5    C5    ALATIS   bmse000917   1    
     C6    C6    ALATIS   bmse000917   1    
     C7    C7    ALATIS   bmse000917   1    
     N8    N8    ALATIS   bmse000917   1    
     O9    O9    ALATIS   bmse000917   1    
     O10   O10   ALATIS   bmse000917   1    
     H11   H11   ALATIS   bmse000917   1    
     H12   H12   ALATIS   bmse000917   1    
     H13   H13   ALATIS   bmse000917   1    
     H14   H14   ALATIS   bmse000917   1    
     H15   H15   ALATIS   bmse000917   1    
     H16   H16   ALATIS   bmse000917   1    
     H17   H17   ALATIS   bmse000917   1    

   stop_

   loop_
      _Chem_comp_bond.ID
      _Chem_comp_bond.Type
      _Chem_comp_bond.Value_order
      _Chem_comp_bond.Atom_ID_1
      _Chem_comp_bond.Atom_ID_2
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

     1    covalent   DOUB   C1   C2    bmse000917   1    
     2    covalent   SING   C1   C3    bmse000917   1    
     3    covalent   SING   C1   H11   bmse000917   1    
     4    covalent   SING   C2   C4    bmse000917   1    
     5    covalent   SING   C2   H12   bmse000917   1    
     6    covalent   DOUB   C3   C5    bmse000917   1    
     7    covalent   SING   C3   H13   bmse000917   1    
     8    covalent   DOUB   C4   C6    bmse000917   1    
     9    covalent   SING   C4   H14   bmse000917   1    
     10   covalent   SING   C5   C6    bmse000917   1    
     11   covalent   SING   C5   C7    bmse000917   1    
     12   covalent   SING   C6   N8    bmse000917   1    
     13   covalent   SING   C7   O9    bmse000917   1    
     14   covalent   DOUB   C7   O10   bmse000917   1    
     15   covalent   SING   N8   H15   bmse000917   1    
     16   covalent   SING   N8   H16   bmse000917   1    
     17   covalent   SING   O9   H17   bmse000917   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                          144080918       sid                    'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   PubChem                          151521          sid                    'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   PubChem                          227             cid                    'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   PubChem                          3408            sid                    'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   KEGG                             C00108          'compound ID'          'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   'CAS Registry'                   118-92-3        'registry number'      'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   'CAS Registry'                   14342-65-5      'registry number'      'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   'CAS Registry'                   2099-63-0       'registry number'      'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   'CAS Registry'                   552-37-4        'registry number'      'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   'CAS Registry'                   60613-06-1      'registry number'      'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   'CAS Registry'                   7058-55-1       'registry number'      'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   'CAS Registry'                   7459-95-2       'registry number'      'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   'CAS Registry'                   80206-34-4      'registry number'      'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   CHEBI                            30754           ?                      'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   CCRIS                            49              ?                      'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   HSDB                             1321            ?                      'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   EINECS                           204-287-5       ?                      'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   NSC                              144             ?                      'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   'Beilstein Handbook Reference'   4-27-00-07875   ?                      'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   PDB                              6AB             'Chemical Component'   'Anthranilic acid'   'matching entry'   bmse000917   1    
     no   PDB                              BE2             'Chemical Component'   'Anthranilic acid'   'matching entry'   bmse000917   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   bmse000917   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000917
   _Sample.ID            1
   _Sample.Type          solution

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

     1   'anthranilic acid'   'natural abundance'   1   $anthranilic_acid   Solute      'saturated solution'   mM   sigma   'anthranilic acid'   bmse000917   1    
     2   D2O                  ?                     ?   ?                   Solvent     100                    %    ?       ?                    bmse000917   1    
     3   'sodium phosphate'   ?                     ?   ?                   Buffer      50                     mM   ?       ?                    bmse000917   1    
     4   'sodium azide'       ?                     ?   ?                   Cytocide    500                    uM   ?       ?                    bmse000917   1    
     5   DSS                  ?                     ?   ?                   Reference   1                      %    ?       ?                    bmse000917   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      bmse000917
   _Sample_condition_list.ID            1

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

     pH            7.4   pH   bmse000917   1    
     temperature   298   K    bmse000917   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000917
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000917   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000917   1    
     Processing        bmse000917   1    
     'Data analysis'   bmse000917   1    
     'Peak picking'    bmse000917   1    

   stop_

save_

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

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

save_Bruker_DMX_600
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_600
   _NMR_spectrometer.Entry_ID        bmse000917
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  600

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse000917
   _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_600   bmse000917   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000917   1    
     3   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000917   1    
     4   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000917   1    
     5   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000917   1    
     6   '2D [1H,13C]-HMBC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000917   1    
     7   '2D [1H,1H]-COSY'    yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000917   1    
     8   '2D [1H,13C]-HMQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000917   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'   bmse000917   1    
     1   00.png        image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000917   1    
     1   01.png        image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000917   1    
     2   HH_TOCSY      text/directory   nmr/set01/                      'NMR experiment directory'   bmse000917   1    
     2   00.png        image/png        nmr/set01/spectra/HH_TOCSY      'Spectral image'             bmse000917   1    
     2   01.png        image/png        nmr/set01/spectra/HH_TOCSY      'Spectral image'             bmse000917   1    
     3   DEPT_90       text/directory   nmr/set01/                      'NMR experiment directory'   bmse000917   1    
     3   00.png        image/png        nmr/set01/spectra/DEPT_90       'Spectral image'             bmse000917   1    
     3   01.png        image/png        nmr/set01/spectra/DEPT_90       'Spectral image'             bmse000917   1    
     4   DEPT_135      text/directory   nmr/set01/                      'NMR experiment directory'   bmse000917   1    
     4   00.png        image/png        nmr/set01/spectra/DEPT_135      'Spectral image'             bmse000917   1    
     4   01.png        image/png        nmr/set01/spectra/DEPT_135      'Spectral image'             bmse000917   1    
     5   1H_13C_HSQC   text/directory   nmr/set01/                      'NMR experiment directory'   bmse000917   1    
     5   00.png        image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse000917   1    
     5   01.png        image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse000917   1    
     6   1H_13C_HMBC   text/directory   nmr/set01/                      'NMR experiment directory'   bmse000917   1    
     6   00.png        image/png        nmr/set01/spectra/1H_13C_HMBC   'Spectral image'             bmse000917   1    
     6   01.png        image/png        nmr/set01/spectra/1H_13C_HMBC   'Spectral image'             bmse000917   1    
     7   HH_COSY       text/directory   nmr/set01/                      'NMR experiment directory'   bmse000917   1    
     7   00.png        image/png        nmr/set01/spectra/HH_COSY       'Spectral image'             bmse000917   1    
     7   01.png        image/png        nmr/set01/spectra/HH_COSY       'Spectral image'             bmse000917   1    
     8   1H_13C_HMQC   text/directory   nmr/set01/                      'NMR experiment directory'   bmse000917   1    
     8   00.png        image/png        nmr/set01/spectra/1H_13C_HMQC   'Spectral image'             bmse000917   1    
     8   01.png        image/png        nmr/set01/spectra/1H_13C_HMQC   'Spectral image'             bmse000917   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      bmse000917
   _Chem_shift_reference.ID            1

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

     H   1    DSS   'methyl protons'   ppm   0.00   internal   direct   1.000000000   bmse000917   1    
     C   13   DSS   'methyl carbons'   ppm   0.00   internal   direct   1.000000000   bmse000917   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                       bmse000917
   _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'   9615.38461538462   bmse000917   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   bmse000917   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000917   1    
     2    bmse000917   1    
     3    bmse000917   1    
     4    bmse000917   1    
     5    bmse000917   1    
     6    bmse000917   1    
     7    bmse000917   1    
     8    bmse000917   1    
     9    bmse000917   1    
     10   bmse000917   1    
     11   bmse000917   1    
     12   bmse000917   1    
     13   bmse000917   1    

   stop_

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

     1    0.48   Height   bmse000917   1    
     2    0.51   Height   bmse000917   1    
     3    0.28   Height   bmse000917   1    
     4    0.30   Height   bmse000917   1    
     5    0.61   Height   bmse000917   1    
     6    0.60   Height   bmse000917   1    
     7    0.34   Height   bmse000917   1    
     8    0.34   Height   bmse000917   1    
     9    0.63   Height   bmse000917   1    
     10   0.61   Height   bmse000917   1    
     11   0.45   Height   bmse000917   1    
     12   0.78   Height   bmse000917   1    
     13   0.43   Height   bmse000917   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   7.6953   bmse000917   1    
     2    1   7.6821   bmse000917   1    
     3    1   7.2998   bmse000917   1    
     4    1   7.2972   bmse000917   1    
     5    1   7.2863   bmse000917   1    
     6    1   7.2852   bmse000917   1    
     7    1   7.2742   bmse000917   1    
     8    1   7.2717   bmse000917   1    
     9    1   6.8577   bmse000917   1    
     10   1   6.8442   bmse000917   1    
     11   1   6.8249   bmse000917   1    
     12   1   6.8120   bmse000917   1    
     13   1   6.8000   bmse000917   1    

   stop_

save_
