data_bmse010053

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse010053
   _Entry.Title                         Eugenol
   _Entry.Version_type                  update
   _Entry.Submission_date               2009-05-26
   _Entry.Accession_date                2009-09-01
   _Entry.Last_release_date             2013-04-05
   _Entry.Original_release_date         2009-09-25
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.31
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE010053
   _Entry.Details                       ?
   _Entry.BMRB_internal_directory_name  Eugenol

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

     1   John    Ralph   ?   ?   ?   bmse010053    
     2   Sally   Ralph   ?   ?   ?   bmse010053    

   stop_

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

     1   'NMR Database of Lignin and Cell Wall Model Compounds'   'United States Department of Agriculture'   USDA   bmse010053    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   3   bmse010053    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   30   bmse010053    
     '1H chemical shifts'    9    bmse010053    

   stop_

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

     1    .   .   2009-09-25   2009-05-26   original   Author   'Original spectra from USDA'                                                           bmse010053    
     2    .   .   2009-11-11   2009-05-26   update     BMRB     'added author and source information'                                                  bmse010053    
     3    .   .   2010-10-08   2009-05-26   update     BMRB     'Removed empty loops for database compliance'                                          bmse010053    
     4    .   .   2010-12-01   2009-05-26   update     BMRB     'Set correct NMR STAR version'                                                         bmse010053    
     5    .   .   2011-04-04   2009-05-26   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse010053    
     6    .   .   2011-09-07   2009-05-26   update     BMRB     'Ensured correct reference IDs'                                                        bmse010053    
     7    .   .   2011-09-09   2009-05-26   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse010053    
     8    .   .   2011-12-14   2009-05-26   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse010053    
     9    .   .   2011-12-16   2009-05-26   update     BMRB     'Standardized solvent'                                                                 bmse010053    
     10   .   .   2012-02-24   2009-05-26   update     BMRB     'Set Raw_data_flag to no, since there are no raw data'                                 bmse010053    
     11   .   .   2012-09-13   2009-05-26   update     BMRB     'Added PubChem SID 111677947 to database loop'                                         bmse010053    
     12   .   .   2013-04-05   2009-05-26   update     BMRB     'Adding molecule category to chem_comp Details'                                        bmse010053    
     13   .   .   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse010053    
     14   .   .   2018-07-10   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse010053    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse010053
   _Citation.ID            1
   _Citation.Class         'entry citation'
   _Citation.PubMed_ID     ?
   _Citation.Title         'NMR Database of Lignin and Cell Wall Model Compounds.'
   _Citation.Status        published
   _Citation.Type          internet
   _Citation.WWW_URL       http://ars.usda.gov/Services/docs.htm?docid=10491
   _Citation.Year          2004
   _Citation.Details       ?

   loop_
      _Citation_author.Ordinal
      _Citation_author.Given_name
      _Citation_author.Family_name
      _Citation_author.First_initial
      _Citation_author.Middle_initials
      _Citation_author.Family_title
      _Citation_author.Entry_ID
      _Citation_author.Citation_ID

     1   Sally   Ralph      ?   A.   ?   bmse010053   1    
     2   John    Ralph      ?   ?    ?   bmse010053   1    
     3   Larry   Landucci   ?   L.   ?   bmse010053   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse010053
   _Assembly.ID                    1
   _Assembly.Name                  Eugenol
   _Assembly.Number_of_components  1
   _Assembly.Organic_ligands       0
   _Assembly.Metal_ions            ?
   _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.Magnetic_equivalence_group_code
      _Entity_assembly.Role
      _Entity_assembly.Details
      _Entity_assembly.Entry_ID
      _Entity_assembly.Assembly_ID

     1   Eugenol   1   $Eugenol   yes   native   no   no   ?   ?   ?   bmse010053   1    

   stop_

save_

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

save_Eugenol
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     Eugenol
   _Entity.Entry_ID                         bmse010053
   _Entity.ID                               1
   _Entity.BMRB_code                        ?
   _Entity.Name                             Eugenol
   _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   bmse010053   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      bmse010053
   _Entity_natural_src_list.ID            1

   loop_
      _Entity_natural_src.ID
      _Entity_natural_src.Entity_ID
      _Entity_natural_src.Entity_label
      _Entity_natural_src.Entity_chimera_segment_ID
      _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.Organism_acronym
      _Entity_natural_src.ICTVdb_decimal_code
      _Entity_natural_src.Superkingdom
      _Entity_natural_src.Kingdom
      _Entity_natural_src.Genus
      _Entity_natural_src.Species
      _Entity_natural_src.Strain
      _Entity_natural_src.Variant
      _Entity_natural_src.Subvariant
      _Entity_natural_src.Organ
      _Entity_natural_src.Tissue
      _Entity_natural_src.Tissue_fraction
      _Entity_natural_src.Cell_line
      _Entity_natural_src.Cell_type
      _Entity_natural_src.ATCC_number
      _Entity_natural_src.Organelle
      _Entity_natural_src.Cellular_location
      _Entity_natural_src.Fragment
      _Entity_natural_src.Fraction
      _Entity_natural_src.Secretion
      _Entity_natural_src.Plasmid
      _Entity_natural_src.Plasmid_details
      _Entity_natural_src.Gene_mnemonic
      _Entity_natural_src.Dev_stage
      _Entity_natural_src.Details
      _Entity_natural_src.Citation_ID
      _Entity_natural_src.Citation_label
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

     1   1   $Eugenol   .   n/a   'multiple natural sources'   yes   'not applicable'   n/a   .   .   Eukaryota   Viridiplantae   n/a   n/a   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse010053   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      bmse010053
   _Entity_experimental_src_list.ID            1

   loop_
      _Entity_experimental_src.ID
      _Entity_experimental_src.Entity_ID
      _Entity_experimental_src.Entity_label
      _Entity_experimental_src.Entity_chimera_segment_ID
      _Entity_experimental_src.Production_method
      _Entity_experimental_src.Host_org_scientific_name
      _Entity_experimental_src.Host_org_name_common
      _Entity_experimental_src.Host_org_details
      _Entity_experimental_src.Host_org_NCBI_taxonomy_ID
      _Entity_experimental_src.Host_org_genus
      _Entity_experimental_src.Host_org_species
      _Entity_experimental_src.Host_org_strain
      _Entity_experimental_src.Host_org_variant
      _Entity_experimental_src.Host_org_subvariant
      _Entity_experimental_src.Host_org_organ
      _Entity_experimental_src.Host_org_tissue
      _Entity_experimental_src.Host_org_tissue_fraction
      _Entity_experimental_src.Host_org_cell_line
      _Entity_experimental_src.Host_org_cell_type
      _Entity_experimental_src.Host_org_cellular_location
      _Entity_experimental_src.Host_org_organelle
      _Entity_experimental_src.Host_org_gene
      _Entity_experimental_src.Host_org_culture_collection
      _Entity_experimental_src.Host_org_ATCC_number
      _Entity_experimental_src.Vector_type
      _Entity_experimental_src.PDBview_host_org_vector_name
      _Entity_experimental_src.PDBview_plasmid_name
      _Entity_experimental_src.Vector_name
      _Entity_experimental_src.Vector_details
      _Entity_experimental_src.Vendor_name
      _Entity_experimental_src.Host_org_dev_stage
      _Entity_experimental_src.Details
      _Entity_experimental_src.Citation_ID
      _Entity_experimental_src.Citation_label
      _Entity_experimental_src.Entry_ID
      _Entity_experimental_src.Entity_experimental_src_list_ID

     1   1   $Eugenol   .   'chemical synthesis'   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse010053   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                         bmse010053
   _Chem_comp.ID                               1
   _Chem_comp.Provenance                       BMRB
   _Chem_comp.Name                             Eugenol
   _Chem_comp.Type                             non-polymer
   _Chem_comp.BMRB_code                        ?
   _Chem_comp.PDB_code                         ?
   _Chem_comp.InChI_code                       InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
   _Chem_comp.Mon_nstd_flag                    ?
   _Chem_comp.Std_deriv_one_letter_code        ?
   _Chem_comp.Std_deriv_three_letter_code      ?
   _Chem_comp.Std_deriv_BMRB_code              ?
   _Chem_comp.Std_deriv_PDB_code               ?
   _Chem_comp.Formal_charge                    ?
   _Chem_comp.Paramagnetic                     no
   _Chem_comp.Aromatic                         yes
   _Chem_comp.Formula                          'C10 H12 O2'
   _Chem_comp.Formula_weight                   164.20108
   _Chem_comp.Formula_mono_iso_wt_nat          164.0837296294
   _Chem_comp.Formula_mono_iso_wt_13C          174.1172780074
   _Chem_comp.Formula_mono_iso_wt_15N          164.0837296294
   _Chem_comp.Formula_mono_iso_wt_13C_15N      174.1172780074
   _Chem_comp.Image_file_name                  bmse010053.png
   _Chem_comp.Image_file_format                png
   _Chem_comp.Topo_file_name                   ?
   _Chem_comp.Topo_file_format                 ?
   _Chem_comp.Struct_file_name                 bmse010053.mol
   _Chem_comp.Struct_file_format               mol
   _Chem_comp.Stereochem_param_file_name       ?
   _Chem_comp.Details                          Monomers
   _Chem_comp.DB_query_date                    ?
   _Chem_comp.DB_last_query_revised_last_date  ?

   loop_
      _Chem_comp_common_name.Name
      _Chem_comp_common_name.Type
      _Chem_comp_common_name.Entry_ID
      _Chem_comp_common_name.Comp_ID

     Eugenol                   synonym   bmse010053   1    
     4-Allyl-2-methoxyphenol   synonym   bmse010053   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=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3    INCHI   na       na      bmse010053   1    
     InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3   INCHI   ALATIS   3.003   bmse010053   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

     Eugenol   Beilstein   bmse010053   1    

   stop_

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

     Canonical   C=CCC1=CC(=C(C=C1)O)OC   bmse010053   1    
     Isomeric    C=CCC1=CC(=C(C=C1)O)OC   bmse010053   1    

   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.Auth_atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Stereo_config
      _Chem_comp_atom.Charge
      _Chem_comp_atom.Oxidation_number
      _Chem_comp_atom.Unpaired_electron_number
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.Model_Cartn_x
      _Chem_comp_atom.Model_Cartn_y
      _Chem_comp_atom.Model_Cartn_z
      _Chem_comp_atom.PDBX_ordinal
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

     C1    G     C   ?   ?   ?   ?   344.2816   110.0000   ?   ?   ?   1    bmse010053   1    
     C2    OMe   C   ?   ?   ?   ?   288.8576   270.0000   ?   ?   ?   2    bmse010053   1    
     C3    B     C   ?   ?   ?   ?   316.5696   126.0000   ?   ?   ?   3    bmse010053   1    
     C4    A     C   ?   ?   ?   ?   316.5696   158.0000   ?   ?   ?   4    bmse010053   1    
     C5    6     C   ?   ?   ?   ?   261.1456   158.0000   ?   ?   ?   5    bmse010053   1    
     C6    5     C   ?   ?   ?   ?   233.4304   174.0000   ?   ?   ?   6    bmse010053   1    
     C7    2     C   ?   ?   ?   ?   288.8576   206.0000   ?   ?   ?   7    bmse010053   1    
     C8    1     C   ?   ?   ?   ?   288.8576   174.0000   ?   ?   ?   8    bmse010053   1    
     C9    4     C   ?   ?   ?   ?   233.4304   206.0000   ?   ?   ?   9    bmse010053   1    
     C10   3     C   ?   ?   ?   ?   261.1456   222.0000   ?   ?   ?   10   bmse010053   1    
     O11   ?     O   ?   ?   ?   ?   205.7184   222.0000   ?   ?   ?   11   bmse010053   1    
     O12   ?     O   ?   ?   ?   ?   261.1456   254.0000   ?   ?   ?   12   bmse010053   1    
     H13   G     H   ?   ?   ?   ?   344.2813   90.1600    ?   ?   ?   13   bmse010053   1    
     H14   G     H   ?   ?   ?   ?   361.4637   119.9198   ?   ?   ?   14   bmse010053   1    
     H15   OMe   H   ?   ?   ?   ?   298.7778   252.8182   ?   ?   ?   15   bmse010053   1    
     H16   OMe   H   ?   ?   ?   ?   306.0394   279.9202   ?   ?   ?   16   bmse010053   1    
     H17   OMe   H   ?   ?   ?   ?   278.9374   287.1818   ?   ?   ?   17   bmse010053   1    
     H18   B     H   ?   ?   ?   ?   299.3876   116.0801   ?   ?   ?   18   bmse010053   1    
     H19   A     H   ?   ?   ?   ?   336.1082   154.5547   ?   ?   ?   19   bmse010053   1    
     H20   A     H   ?   ?   ?   ?   323.3554   176.6434   ?   ?   ?   20   bmse010053   1    
     H21   ?     H   ?   ?   ?   ?   261.1461   138.1600   ?   ?   ?   21   bmse010053   1    
     H22   5     H   ?   ?   ?   ?   216.2486   164.0797   ?   ?   ?   22   bmse010053   1    
     H23   ?     H   ?   ?   ?   ?   306.0396   215.9199   ?   ?   ?   23   bmse010053   1    
     H24   ?     H   ?   ?   ?   ?   205.7186   241.8400   ?   ?   ?   24   bmse010053   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     bmse010053   1    
     C2    C2    BMRB     bmse010053   1    
     C3    C3    BMRB     bmse010053   1    
     C4    C4    BMRB     bmse010053   1    
     C5    C5    BMRB     bmse010053   1    
     C6    C6    BMRB     bmse010053   1    
     C7    C7    BMRB     bmse010053   1    
     C8    C8    BMRB     bmse010053   1    
     C9    C9    BMRB     bmse010053   1    
     C10   C10   BMRB     bmse010053   1    
     O11   O11   BMRB     bmse010053   1    
     O12   O12   BMRB     bmse010053   1    
     H13   H13   BMRB     bmse010053   1    
     H14   H14   BMRB     bmse010053   1    
     H15   H15   BMRB     bmse010053   1    
     H16   H16   BMRB     bmse010053   1    
     H17   H17   BMRB     bmse010053   1    
     H18   H18   BMRB     bmse010053   1    
     H19   H19   BMRB     bmse010053   1    
     H20   H20   BMRB     bmse010053   1    
     H21   H21   BMRB     bmse010053   1    
     H22   H22   BMRB     bmse010053   1    
     H23   H23   BMRB     bmse010053   1    
     H24   H24   BMRB     bmse010053   1    
     C1    C1    ALATIS   bmse010053   1    
     C2    C2    ALATIS   bmse010053   1    
     C3    C3    ALATIS   bmse010053   1    
     C4    C4    ALATIS   bmse010053   1    
     C5    C5    ALATIS   bmse010053   1    
     C6    C6    ALATIS   bmse010053   1    
     C7    C7    ALATIS   bmse010053   1    
     C8    C8    ALATIS   bmse010053   1    
     C9    C9    ALATIS   bmse010053   1    
     C10   C10   ALATIS   bmse010053   1    
     O11   O11   ALATIS   bmse010053   1    
     O12   O12   ALATIS   bmse010053   1    
     H13   H13   ALATIS   bmse010053   1    
     H14   H14   ALATIS   bmse010053   1    
     H15   H15   ALATIS   bmse010053   1    
     H16   H16   ALATIS   bmse010053   1    
     H17   H17   ALATIS   bmse010053   1    
     H18   H18   ALATIS   bmse010053   1    
     H19   H19   ALATIS   bmse010053   1    
     H20   H20   ALATIS   bmse010053   1    
     H21   H21   ALATIS   bmse010053   1    
     H22   H22   ALATIS   bmse010053   1    
     H23   H23   ALATIS   bmse010053   1    
     H24   H24   ALATIS   bmse010053   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.Details
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

     1    covalent   DOUB   C1    C3    ?   bmse010053   1    
     2    covalent   SING   C2    O12   ?   bmse010053   1    
     3    covalent   SING   C3    C4    ?   bmse010053   1    
     4    covalent   SING   C4    C8    ?   bmse010053   1    
     5    covalent   DOUB   C5    C6    ?   bmse010053   1    
     6    covalent   SING   C5    C8    ?   bmse010053   1    
     7    covalent   SING   C6    C9    ?   bmse010053   1    
     8    covalent   DOUB   C7    C8    ?   bmse010053   1    
     9    covalent   SING   C7    C10   ?   bmse010053   1    
     10   covalent   DOUB   C9    C10   ?   bmse010053   1    
     11   covalent   SING   C9    O11   ?   bmse010053   1    
     12   covalent   SING   C10   O12   ?   bmse010053   1    
     13   covalent   SING   C1    H13   ?   bmse010053   1    
     14   covalent   SING   C1    H14   ?   bmse010053   1    
     15   covalent   SING   C2    H15   ?   bmse010053   1    
     16   covalent   SING   C2    H16   ?   bmse010053   1    
     17   covalent   SING   C2    H17   ?   bmse010053   1    
     18   covalent   SING   C3    H18   ?   bmse010053   1    
     19   covalent   SING   C4    H19   ?   bmse010053   1    
     20   covalent   SING   C4    H20   ?   bmse010053   1    
     21   covalent   SING   C5    H21   ?   bmse010053   1    
     22   covalent   SING   C6    H22   ?   bmse010053   1    
     23   covalent   SING   C7    H23   ?   bmse010053   1    
     24   covalent   SING   O11   H24   ?   bmse010053   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_code
      _Chem_comp_db_link.Entry_mol_name
      _Chem_comp_db_link.Entry_experimental_method
      _Chem_comp_db_link.Entry_relation_type
      _Chem_comp_db_link.Entry_details
      _Chem_comp_db_link.Entry_ID
      _Chem_comp_db_link.Comp_ID

     no    PubChem             111677947   sid                 ?   Eugenol   ?   'matching entry'   ?   bmse010053   1    
     yes   USDA_NMR_database   113         'Compound Number'   ?   Eugenol   ?   'matching entry'   ?   bmse010053   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   bmse010053   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse010053
   _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.Product_ID
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_min
      _Sample_component.Concentration_val_max
      _Sample_component.Concentration_val_units
      _Sample_component.Concentration_val_err
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

     1   Eugenol   'natural abundance'   1   $Eugenol   ?   Solute    100   ?   ?   mg/ml   ?   Aldrich   Eugenol   n/a   bmse010053   1    
     2   CDCl3     ?                     1   ?          ?   Solvent   100   ?   ?   %       ?   ?         ?         ?     bmse010053   1    

   stop_

save_

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

save_sample_2
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_2
   _Sample.Entry_ID      bmse010053
   _Sample.ID            2
   _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.Product_ID
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_min
      _Sample_component.Concentration_val_max
      _Sample_component.Concentration_val_units
      _Sample_component.Concentration_val_err
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

     1   Eugenol   'natural abundance'   1   $Eugenol   ?   Solute    100   ?   ?   mg/ml   ?   Aldrich   Eugenol   n/a   bmse010053   2    
     2   acetone   '100% deuterated'     1   ?          ?   Solvent   100   ?   ?   %       ?   ?         ?         ?     bmse010053   2    

   stop_

save_

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

save_sample_3
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_3
   _Sample.Entry_ID      bmse010053
   _Sample.ID            3
   _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.Product_ID
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_min
      _Sample_component.Concentration_val_max
      _Sample_component.Concentration_val_units
      _Sample_component.Concentration_val_err
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

     1   Eugenol   'natural abundance'   1   $Eugenol   ?   Solute    100   ?   ?   mg/ml   ?   Aldrich   Eugenol   n/a   bmse010053   3    
     2   DMSO      '100% deuterated'     1   ?          ?   Solvent   100   ?   ?   %       ?   ?         ?         ?     bmse010053   3    

   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      bmse010053
   _Sample_condition_list.ID            1

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

     pH            n/a   ?   pH   bmse010053   1    
     temperature   297   ?   K    bmse010053   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse010053
   _Software.ID            1
   _Software.Name          X-WINNMR
   _Software.Version       ?
   _Software.Details       ?

   loop_
      _Vendor.Name
      _Vendor.Address
      _Vendor.Electronic_address
      _Vendor.Entry_ID
      _Vendor.Software_ID

     Bruker   ?   ?   bmse010053   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Processing   bmse010053   1    

   stop_

save_

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

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

save_Bruker_250
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_250
   _NMR_spectrometer.Entry_ID        bmse010053
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           WM
   _NMR_spectrometer.Field_strength  250

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse010053
   _Experiment_list.ID            1
   _Experiment_list.Details       ?

   loop_
      _Experiment.ID
      _Experiment.Name
      _Experiment.Raw_data_flag
      _Experiment.NMR_spec_expt_ID
      _Experiment.NMR_spec_expt_label
      _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.NMR_spectral_processing_ID
      _Experiment.NMR_spectral_processing_label
      _Experiment.Entry_ID
      _Experiment.Experiment_list_ID

     1   '1D 1H'    no   ?   ?   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_250   ?   ?   bmse010053   1    
     2   '1D 13C'   no   ?   ?   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_250   ?   ?   bmse010053   1    
     3   '1D 13C'   no   ?   ?   2   $sample_2   isotropic   1   $sample_conditions_1   1   $Bruker_250   ?   ?   bmse010053   1    
     4   '1D 13C'   no   ?   ?   3   $sample_3   isotropic   1   $sample_conditions_1   1   $Bruker_250   ?   ?   bmse010053   1    

   stop_

save_

####################
#  NMR parameters  #
####################

    ##############################
    #  Assigned chemical shifts  #
    ##############################

	################################
	#  Chemical shift referencing  #
	################################

save_chem_shift_reference_1
   _Chem_shift_reference.Sf_category   chem_shift_reference
   _Chem_shift_reference.Sf_framecode  chem_shift_reference_1
   _Chem_shift_reference.Entry_ID      bmse010053
   _Chem_shift_reference.ID            1
   _Chem_shift_reference.Details       ?

   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.External_ref_loc
      _Chem_shift_ref.External_ref_sample_geometry
      _Chem_shift_ref.External_ref_axis
      _Chem_shift_ref.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

     H   1    CDCl3   'residual solvent proton'   ppm   7.24    internal   direct   1.000000000   ?   ?   ?   bmse010053   1    
     C   13   CDCl3   'solvent carbon'            ppm   77.00   internal   direct   ?             ?   ?   ?   bmse010053   1    

   stop_

save_

####################
#  NMR parameters  #
####################

    ##############################
    #  Assigned chemical shifts  #
    ##############################

	################################
	#  Chemical shift referencing  #
	################################

save_chem_shift_reference_2
   _Chem_shift_reference.Sf_category   chem_shift_reference
   _Chem_shift_reference.Sf_framecode  chem_shift_reference_2
   _Chem_shift_reference.Entry_ID      bmse010053
   _Chem_shift_reference.ID            2
   _Chem_shift_reference.Details       ?

   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.External_ref_loc
      _Chem_shift_ref.External_ref_sample_geometry
      _Chem_shift_ref.External_ref_axis
      _Chem_shift_ref.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

     H   1    Acetone-d6   'residual solvent methyl proton'   ppm   2.04    internal   direct   1.000000000   ?   ?   ?   bmse010053   2    
     C   13   Acetone-d6   'solvent methyl carbon'            ppm   29.83   internal   direct   ?             ?   ?   ?   bmse010053   2    

   stop_

save_

####################
#  NMR parameters  #
####################

    ##############################
    #  Assigned chemical shifts  #
    ##############################

	################################
	#  Chemical shift referencing  #
	################################

save_chem_shift_reference_3
   _Chem_shift_reference.Sf_category   chem_shift_reference
   _Chem_shift_reference.Sf_framecode  chem_shift_reference_3
   _Chem_shift_reference.Entry_ID      bmse010053
   _Chem_shift_reference.ID            3
   _Chem_shift_reference.Details       ?

   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.External_ref_loc
      _Chem_shift_ref.External_ref_sample_geometry
      _Chem_shift_ref.External_ref_axis
      _Chem_shift_ref.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

     H   1    DMSO-d6   'residual solvent methyl proton'   ppm   2.49    internal   direct   1.000000000   ?   ?   ?   bmse010053   3    
     C   13   DMSO-d6   'solvent methyl carbon'            ppm   39.50   internal   direct   ?             ?   ?   ?   bmse010053   3    

   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_1
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts_1
   _Assigned_chem_shift_list.Entry_ID                     bmse010053
   _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_1
   _Assigned_chem_shift_list.Error_derivation_method      ?
   _Assigned_chem_shift_list.Details                      ?

   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   bmse010053   1    
     2   '1D 13C'   1   $sample_1   bmse010053   1    

   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Method_ID
      _Chem_shift_software.Method_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

     1   $software_1   ?   ?   bmse010053   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.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1    1   1   1   C4    C   13   39.88    ?   ?   1   ?   ?   ?   A     ?   bmse010053   1    
     2    1   1   1   C2    C   13   55.86    ?   ?   1   ?   ?   ?   OMe   ?   bmse010053   1    
     3    1   1   1   C7    C   13   111.17   ?   ?   1   ?   ?   ?   2     ?   bmse010053   1    
     4    1   1   1   C1    C   13   114.31   ?   ?   1   ?   ?   ?   G     ?   bmse010053   1    
     5    1   1   1   C6    C   13   115.46   ?   ?   1   ?   ?   ?   5     ?   bmse010053   1    
     6    1   1   1   C5    C   13   121.19   ?   ?   1   ?   ?   ?   6     ?   bmse010053   1    
     7    1   1   1   C8    C   13   131.90   ?   ?   1   ?   ?   ?   1     ?   bmse010053   1    
     8    1   1   1   C3    C   13   137.83   ?   ?   1   ?   ?   ?   B     ?   bmse010053   1    
     9    1   1   1   C9    C   13   143.93   ?   ?   1   ?   ?   ?   4     ?   bmse010053   1    
     10   1   1   1   C10   C   13   146.47   ?   ?   1   ?   ?   ?   3     ?   bmse010053   1    
     11   1   1   1   H19   H   1    3.30     ?   ?   1   ?   ?   ?   A     ?   bmse010053   1    
     12   1   1   1   H20   H   1    3.30     ?   ?   1   ?   ?   ?   A     ?   bmse010053   1    
     13   1   1   1   H15   H   1    3.84     ?   ?   1   ?   ?   ?   OMe   ?   bmse010053   1    
     14   1   1   1   H16   H   1    3.84     ?   ?   1   ?   ?   ?   OMe   ?   bmse010053   1    
     15   1   1   1   H17   H   1    3.84     ?   ?   1   ?   ?   ?   OMe   ?   bmse010053   1    
     16   1   1   1   H13   H   1    5.04     ?   ?   1   ?   ?   ?   G     ?   bmse010053   1    
     17   1   1   1   H14   H   1    5.04     ?   ?   1   ?   ?   ?   G     ?   bmse010053   1    
     18   1   1   1   H18   H   1    5.94     ?   ?   1   ?   ?   ?   B     ?   bmse010053   1    
     19   1   1   1   H22   H   1    6.83     ?   ?   1   ?   ?   ?   5     ?   bmse010053   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_2
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts_2
   _Assigned_chem_shift_list.Entry_ID                     bmse010053
   _Assigned_chem_shift_list.ID                           2
   _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      2
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chem_shift_reference_2
   _Assigned_chem_shift_list.Error_derivation_method      ?
   _Assigned_chem_shift_list.Details                      ?

   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

     3   '1D 13C'   2   $sample_2   bmse010053   2    

   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Method_ID
      _Chem_shift_software.Method_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

     1   $software_1   ?   ?   bmse010053   2    

   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.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1    1   1   1   C4    C   13   40.32    ?   ?   1   ?   ?   ?   A     ?   bmse010053   2    
     2    1   1   1   C2    C   13   56.16    ?   ?   1   ?   ?   ?   OMe   ?   bmse010053   2    
     3    1   1   1   C7    C   13   112.83   ?   ?   1   ?   ?   ?   2     ?   bmse010053   2    
     4    1   1   1   C1    C   13   115.31   ?   ?   1   ?   ?   ?   G     ?   bmse010053   2    
     5    1   1   1   C6    C   13   115.61   ?   ?   1   ?   ?   ?   5     ?   bmse010053   2    
     6    1   1   1   C5    C   13   121.66   ?   ?   1   ?   ?   ?   6     ?   bmse010053   2    
     7    1   1   1   C8    C   13   132.07   ?   ?   1   ?   ?   ?   1     ?   bmse010053   2    
     8    1   1   1   C3    C   13   139.05   ?   ?   1   ?   ?   ?   B     ?   bmse010053   2    
     9    1   1   1   C9    C   13   145.68   ?   ?   1   ?   ?   ?   4     ?   bmse010053   2    
     10   1   1   1   C10   C   13   148.13   ?   ?   1   ?   ?   ?   3     ?   bmse010053   2    

   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_3
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts_3
   _Assigned_chem_shift_list.Entry_ID                     bmse010053
   _Assigned_chem_shift_list.ID                           3
   _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      3
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chem_shift_reference_3
   _Assigned_chem_shift_list.Error_derivation_method      ?
   _Assigned_chem_shift_list.Details                      ?

   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

     4   '1D 13C'   3   $sample_3   bmse010053   3    

   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Method_ID
      _Chem_shift_software.Method_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

     1   $software_1   ?   ?   bmse010053   3    

   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.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1    1   1   1   C4    C   13   39.08    ?   ?   1   ?   ?   ?   A     ?   bmse010053   3    
     2    1   1   1   C2    C   13   55.49    ?   ?   1   ?   ?   ?   OMe   ?   bmse010053   3    
     3    1   1   1   C7    C   13   112.58   ?   ?   1   ?   ?   ?   2     ?   bmse010053   3    
     4    1   1   1   C1    C   13   115.11   ?   ?   1   ?   ?   ?   G     ?   bmse010053   3    
     5    1   1   1   C6    C   13   115.35   ?   ?   1   ?   ?   ?   5     ?   bmse010053   3    
     6    1   1   1   C5    C   13   120.48   ?   ?   1   ?   ?   ?   6     ?   bmse010053   3    
     7    1   1   1   C8    C   13   130.39   ?   ?   1   ?   ?   ?   1     ?   bmse010053   3    
     8    1   1   1   C3    C   13   138.13   ?   ?   1   ?   ?   ?   B     ?   bmse010053   3    
     9    1   1   1   C9    C   13   144.72   ?   ?   1   ?   ?   ?   4     ?   bmse010053   3    
     10   1   1   1   C10   C   13   147.43   ?   ?   1   ?   ?   ?   3     ?   bmse010053   3    

   stop_

save_