data_bmse000980

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000980
   _Entry.Title                         1_octanol
   _Entry.Version_type                  update
   _Entry.Submission_date               2012-04-25
   _Entry.Accession_date                2012-07-27
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2012-07-27
   _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/BMSE000980
   _Entry.BMRB_internal_directory_name  1_octanol

   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.   ?    bmse000980    
     2   Mark        Anderson   M.   E.   bmse000980    
     3   John        Markley    J.   L.   bmse000980    

   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   bmse000980    
     2   metabolomics   'Biological Magnetic Resonance Bank'      BMRB     bmse000980    

   stop_

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

     1   2012-07-27   2012-04-25   original   BMRB   'Original spectra from BMRB'                                                           bmse000980    
     2   2012-09-13   2012-04-25   update     BMRB   'Added PubChem SID 144080981 to database loop'                                         bmse000980    
     3   2012-10-17   2012-04-25   update     BMRB   'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000980    
     4   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000980    
     5   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse000980    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000980
   _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.   bmse000980   1    
     2    T.   Barrett      T.   ?    bmse000980   1    
     3    D.   Benson       D.   A.   bmse000980   1    
     4    S.   Bryant       S.   H.   bmse000980   1    
     5    K.   Canese       K.   ?    bmse000980   1    
     6    V.   Chetvenin    V.   ?    bmse000980   1    
     7    D.   Church       D.   M.   bmse000980   1    
     8    M.   DiCuccio     M.   ?    bmse000980   1    
     9    R.   Edgar        R.   ?    bmse000980   1    
     10   S.   Federhen     S.   ?    bmse000980   1    
     11   L.   Geer         L.   Y.   bmse000980   1    
     12   W.   Helmberg     W.   ?    bmse000980   1    
     13   Y.   Kapustin     Y.   ?    bmse000980   1    
     14   D.   Kenton       D.   L.   bmse000980   1    
     15   O.   Khovayko     O.   ?    bmse000980   1    
     16   D.   Lipman       D.   J.   bmse000980   1    
     17   T.   Madden       T.   L.   bmse000980   1    
     18   D.   Maglott      D.   R.   bmse000980   1    
     19   J.   Ostell       J.   ?    bmse000980   1    
     20   K.   Pruitt       K.   D.   bmse000980   1    
     21   G.   Schuler      G.   D.   bmse000980   1    
     22   L.   Schriml      L.   M.   bmse000980   1    
     23   E.   Sequeira     E.   ?    bmse000980   1    
     24   S.   Sherry       S.   T.   bmse000980   1    
     25   K.   Sirotkin     K.   ?    bmse000980   1    
     26   A.   Souvorov     A.   ?    bmse000980   1    
     27   G.   Starchenko   G.   ?    bmse000980   1    
     28   T.   Suzek        T.   O.   bmse000980   1    
     29   R.   Tatusov      R.   ?    bmse000980   1    
     30   T.   Tatusova     T.   A.   bmse000980   1    
     31   L.   Bagner       L.   ?    bmse000980   1    
     32   E.   Yaschenko    E.   ?    bmse000980   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000980
   _Assembly.ID                    1
   _Assembly.Name                  1-Octanol
   _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   1-Octanol   1   $1-Octanol   yes   native   no   no   bmse000980   1    

   stop_

save_

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

save_1-Octanol
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     1-Octanol
   _Entity.Entry_ID                         bmse000980
   _Entity.ID                               1
   _Entity.Name                             1-Octanol
   _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   bmse000980   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      bmse000980
   _Entity_natural_src_list.ID            1

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

     1   1   $1-Octanol   'not applicable'   bmse000980   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      bmse000980
   _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   $1-Octanol   'chemical synthesis'   bmse000980   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                         bmse000980
   _Chem_comp.ID                               1
   _Chem_comp.Name                             1-Octanol
   _Chem_comp.Type                             non-polymer
   _Chem_comp.BMRB_code                        bmse000970
   _Chem_comp.InChI_code                       InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
   _Chem_comp.Paramagnetic                     no
   _Chem_comp.Aromatic                         no
   _Chem_comp.Formula                          'C8 H18 O'
   _Chem_comp.Formula_weight                   130.22792
   _Chem_comp.Formula_mono_iso_wt_nat          130.1357651999
   _Chem_comp.Formula_mono_iso_wt_13C          138.1626039023
   _Chem_comp.Formula_mono_iso_wt_15N          130.1357651999
   _Chem_comp.Formula_mono_iso_wt_13C_15N      138.1626039023
   _Chem_comp.Image_file_name                  bmse000980.png
   _Chem_comp.Image_file_format                png
   _Chem_comp.Struct_file_name                 bmse000980.mol
   _Chem_comp.Struct_file_format               mol

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

     1-Octanol                 synonym   bmse000980   1    
     'n-heptyl carbinol'       synonym   bmse000980   1    
     1-Oktanol                 synonym   bmse000980   1    
     octyl-alcohol             synonym   bmse000980   1    
     'primary octyl alcohol'   synonym   bmse000980   1    
     'Octyl alcohol'           synonym   bmse000980   1    
     'Capryl alcohol'          synonym   bmse000980   1    
     n-octan-1-ol              synonym   bmse000980   1    
     n-Octanol                 synonym   bmse000980   1    
     'Caprylic alcohol'        synonym   bmse000980   1    
     N-octyl-alcohol           synonym   bmse000980   1    
     'capryl alcohol'          synonym   bmse000980   1    
     'Heptyl carbinol'         synonym   bmse000980   1    
     octan-1-ol                synonym   bmse000980   1    
     octanol                   synonym   bmse000980   1    
     '1-Octyl alcohol'         synonym   bmse000980   1    
     'n-Caprylic alcohol'      synonym   bmse000980   1    
     Octanol                   synonym   bmse000980   1    
     'n-Capryl alcohol'        synonym   bmse000980   1    
     'Alcohol C8'              synonym   bmse000980   1    
     Octan-1-ol                synonym   bmse000980   1    
     N-octanol                 synonym   bmse000980   1    
     'caprylic alcohol'        synonym   bmse000980   1    
     'Alcohol C-8'             synonym   bmse000980   1    
     1-hydroxyoctane           synonym   bmse000980   1    
     1-OCTANOL                 synonym   bmse000980   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/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3   INCHI   na       na      bmse000980   1    
     InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3   INCHI   ALATIS   3.003   bmse000980   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

     octan-1-ol   PUBCHEM_IUPAC_NAME               bmse000980   1    
     octan-1-ol   PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000980   1    
     octan-1-ol   PUBCHEM_IUPAC_OPENEYE_NAME       bmse000980   1    
     1-octanol    PUBCHEM_IUPAC_CAS_NAME           bmse000980   1    
     octan-1-ol   PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000980   1    

   stop_

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

     canonical   CCCCCCCCO   bmse000980   1    
     isomeric    CCCCCCCCO   bmse000980   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

     O9    O   8.9282   -0.2500   1    bmse000980   1    
     C5    C   5.4641   -0.2500   2    bmse000980   1    
     C4    C   4.5981   0.2500    3    bmse000980   1    
     C6    C   6.3301   0.2500    4    bmse000980   1    
     C3    C   3.7320   -0.2500   5    bmse000980   1    
     C7    C   7.1962   -0.2500   6    bmse000980   1    
     C2    C   2.8660   0.2500    7    bmse000980   1    
     C8    C   8.0622   0.2500    8    bmse000980   1    
     C1    C   2.0000   -0.2500   9    bmse000980   1    
     H19   H   5.0656   -0.7249   10   bmse000980   1    
     H20   H   5.8626   -0.7249   11   bmse000980   1    
     H17   H   4.9966   0.7249    12   bmse000980   1    
     H18   H   4.1996   0.7249    13   bmse000980   1    
     H21   H   6.7287   0.7249    14   bmse000980   1    
     H22   H   5.9316   0.7249    15   bmse000980   1    
     H15   H   3.3335   -0.7249   16   bmse000980   1    
     H16   H   4.1306   -0.7249   17   bmse000980   1    
     H23   H   6.7976   -0.7249   18   bmse000980   1    
     H24   H   7.5947   -0.7249   19   bmse000980   1    
     H13   H   3.2646   0.7249    20   bmse000980   1    
     H14   H   2.4675   0.7249    21   bmse000980   1    
     H25   H   8.4607   0.7249    22   bmse000980   1    
     H26   H   7.6636   0.7249    23   bmse000980   1    
     H12   H   1.6900   0.2869    24   bmse000980   1    
     H10   H   1.4631   -0.5600   25   bmse000980   1    
     H11   H   2.3100   -0.7869   26   bmse000980   1    
     H27   H   9.4651   0.0600    27   bmse000980   1    

   stop_

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

     O9    O1    BMRB     bmse000980   1    
     C5    C2    BMRB     bmse000980   1    
     C4    C3    BMRB     bmse000980   1    
     C6    C4    BMRB     bmse000980   1    
     C3    C5    BMRB     bmse000980   1    
     C7    C6    BMRB     bmse000980   1    
     C2    C7    BMRB     bmse000980   1    
     C8    C8    BMRB     bmse000980   1    
     C1    C9    BMRB     bmse000980   1    
     H19   H10   BMRB     bmse000980   1    
     H20   H11   BMRB     bmse000980   1    
     H17   H12   BMRB     bmse000980   1    
     H18   H13   BMRB     bmse000980   1    
     H21   H14   BMRB     bmse000980   1    
     H22   H15   BMRB     bmse000980   1    
     H15   H16   BMRB     bmse000980   1    
     H16   H17   BMRB     bmse000980   1    
     H23   H18   BMRB     bmse000980   1    
     H24   H19   BMRB     bmse000980   1    
     H13   H20   BMRB     bmse000980   1    
     H14   H21   BMRB     bmse000980   1    
     H25   H22   BMRB     bmse000980   1    
     H26   H23   BMRB     bmse000980   1    
     H12   H24   BMRB     bmse000980   1    
     H10   H25   BMRB     bmse000980   1    
     H11   H26   BMRB     bmse000980   1    
     H27   H27   BMRB     bmse000980   1    
     O9    O9    ALATIS   bmse000980   1    
     C5    C5    ALATIS   bmse000980   1    
     C4    C4    ALATIS   bmse000980   1    
     C6    C6    ALATIS   bmse000980   1    
     C3    C3    ALATIS   bmse000980   1    
     C7    C7    ALATIS   bmse000980   1    
     C2    C2    ALATIS   bmse000980   1    
     C8    C8    ALATIS   bmse000980   1    
     C1    C1    ALATIS   bmse000980   1    
     H19   H19   ALATIS   bmse000980   1    
     H20   H20   ALATIS   bmse000980   1    
     H17   H17   ALATIS   bmse000980   1    
     H18   H18   ALATIS   bmse000980   1    
     H21   H21   ALATIS   bmse000980   1    
     H22   H22   ALATIS   bmse000980   1    
     H15   H15   ALATIS   bmse000980   1    
     H16   H16   ALATIS   bmse000980   1    
     H23   H23   ALATIS   bmse000980   1    
     H24   H24   ALATIS   bmse000980   1    
     H13   H13   ALATIS   bmse000980   1    
     H14   H14   ALATIS   bmse000980   1    
     H25   H25   ALATIS   bmse000980   1    
     H26   H26   ALATIS   bmse000980   1    
     H12   H12   ALATIS   bmse000980   1    
     H10   H10   ALATIS   bmse000980   1    
     H11   H11   ALATIS   bmse000980   1    
     H27   H27   ALATIS   bmse000980   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   O9   C8    bmse000980   1    
     2    covalent   SING   O9   H27   bmse000980   1    
     3    covalent   SING   C5   C4    bmse000980   1    
     4    covalent   SING   C5   C6    bmse000980   1    
     5    covalent   SING   C5   H19   bmse000980   1    
     6    covalent   SING   C5   H20   bmse000980   1    
     7    covalent   SING   C4   C3    bmse000980   1    
     8    covalent   SING   C4   H17   bmse000980   1    
     9    covalent   SING   C4   H18   bmse000980   1    
     10   covalent   SING   C6   C7    bmse000980   1    
     11   covalent   SING   C6   H21   bmse000980   1    
     12   covalent   SING   C6   H22   bmse000980   1    
     13   covalent   SING   C3   C2    bmse000980   1    
     14   covalent   SING   C3   H15   bmse000980   1    
     15   covalent   SING   C3   H16   bmse000980   1    
     16   covalent   SING   C7   C8    bmse000980   1    
     17   covalent   SING   C7   H23   bmse000980   1    
     18   covalent   SING   C7   H24   bmse000980   1    
     19   covalent   SING   C2   C1    bmse000980   1    
     20   covalent   SING   C2   H13   bmse000980   1    
     21   covalent   SING   C2   H14   bmse000980   1    
     22   covalent   SING   C8   H25   bmse000980   1    
     23   covalent   SING   C8   H26   bmse000980   1    
     24   covalent   SING   C1   H12   bmse000980   1    
     25   covalent   SING   C1   H10   bmse000980   1    
     26   covalent   SING   C1   H11   bmse000980   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                    144080981     sid                 1-Octanol   'matching entry'   bmse000980   1    
     yes   PubChem                    957           cid                 1-Octanol   'matching entry'   bmse000980   1    
     yes   CAS                        111-87-5      ?                   1-Octanol   'matching entry'   bmse000980   1    
     yes   MMCD                       cq_00509      ?                   1-Octanol   'matching entry'   bmse000980   1    
     no    PubChem                    10504085      sid                 1-Octanol   'matching entry'   bmse000980   1    
     no    PubChem                    4018          sid                 1-Octanol   'matching entry'   bmse000980   1    
     no    PubChem                    32858912      sid                 1-Octanol   'matching entry'   bmse000980   1    
     no    PubChem                    48417290      sid                 1-Octanol   'matching entry'   bmse000980   1    
     no    PubChem                    24890156      sid                 1-Octanol   'matching entry'   bmse000980   1    
     no    PubChem                    587845        sid                 1-Octanol   'matching entry'   bmse000980   1    
     no    PubChem                    14709457      sid                 1-Octanol   'matching entry'   bmse000980   1    
     no    PubChem                    8144978       sid                 1-Octanol   'matching entry'   bmse000980   1    
     no    PubChem                    3023          sid                 1-Octanol   'matching entry'   bmse000980   1    
     no    'CAS Registry'             111-87-5      'registry number'   1-Octanol   'matching entry'   bmse000980   1    
     no    Sigma-Aldrich              95446_FLUKA   ?                   1-Octanol   'matching entry'   bmse000980   1    
     no    ChEBI                      CHEBI:16188   ?                   1-Octanol   'matching entry'   bmse000980   1    
     no    'EPA DSSTox'               26894         ?                   1-Octanol   'matching entry'   bmse000980   1    
     no    BioCyc                     OCTANOL       ?                   1-Octanol   'matching entry'   bmse000980   1    
     no    UM-BBD                     c0045         ?                   1-Octanol   'matching entry'   bmse000980   1    
     no    ChemSpider                 14505303      ?                   1-Octanol   'matching entry'   bmse000980   1    
     no    KEGG                       C00756        'compound ID'       1-Octanol   'matching entry'   bmse000980   1    
     no    NMRShiftDB                 10008666      ?                   1-Octanol   'matching entry'   bmse000980   1    
     no    'NIST Chemistry WebBook'   6055516       ?                   1-Octanol   'matching entry'   bmse000980   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   bmse000980   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000980
   _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   1-Octanol   'natural abundance'   1   $1-Octanol   Solute      100    mM   sigma/aldrich   1-Octanol   bmse000980   1    
     2   CDCl3       ?                     ?   ?            Solvent     100    %    ?               ?           bmse000980   1    
     3   TMS         ?                     ?   ?            Reference   0.05   mM   ?               ?           bmse000980   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      bmse000980
   _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   bmse000980   1    
     temperature   298   K    bmse000980   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000980
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000980   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000980   1    
     Processing        bmse000980   1    
     'Data analysis'   bmse000980   1    
     'Peak picking'    bmse000980   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        bmse000980
   _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      bmse000980
   _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   bmse000980   1    
     2   '2D [1H,1H]-TOCSY'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000980   1    
     3   '1D DEPT90'                   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000980   1    
     4   '1D DEPT135'                  yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000980   1    
     5   '2D [1H,13C]-HSQC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000980   1    
     6   '2D [1H,13C]-HMBC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000980   1    
     7   '2D [1H,1H]-COSY'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000980   1    
     8   '2D [1H,13C]-HMQC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000980   1    
     9   '2D [1H,13C]-HSQC SW small'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_600   bmse000980   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'   bmse000980   1    
     1   00.png                 image/png        nmr/set01/spectra/1H                     'Spectral image'             bmse000980   1    
     1   01.png                 image/png        nmr/set01/spectra/1H                     'Spectral image'             bmse000980   1    
     2   HH_TOCSY               text/directory   nmr/set01/                               'NMR experiment directory'   bmse000980   1    
     2   00.png                 image/png        nmr/set01/spectra/HH_TOCSY               'Spectral image'             bmse000980   1    
     2   01.png                 image/png        nmr/set01/spectra/HH_TOCSY               'Spectral image'             bmse000980   1    
     3   DEPT_90                text/directory   nmr/set01/                               'NMR experiment directory'   bmse000980   1    
     4   DEPT_135               text/directory   nmr/set01/                               'NMR experiment directory'   bmse000980   1    
     4   00.png                 image/png        nmr/set01/spectra/DEPT_135               'Spectral image'             bmse000980   1    
     4   01.png                 image/png        nmr/set01/spectra/DEPT_135               'Spectral image'             bmse000980   1    
     5   1H_13C_HSQC            text/directory   nmr/set01/                               'NMR experiment directory'   bmse000980   1    
     5   00.png                 image/png        nmr/set01/spectra/1H_13C_HSQC            'Spectral image'             bmse000980   1    
     5   01.png                 image/png        nmr/set01/spectra/1H_13C_HSQC            'Spectral image'             bmse000980   1    
     6   1H_13C_HMBC            text/directory   nmr/set01/                               'NMR experiment directory'   bmse000980   1    
     6   00.png                 image/png        nmr/set01/spectra/1H_13C_HMBC            'Spectral image'             bmse000980   1    
     6   01.png                 image/png        nmr/set01/spectra/1H_13C_HMBC            'Spectral image'             bmse000980   1    
     7   HH_COSY                text/directory   nmr/set01/                               'NMR experiment directory'   bmse000980   1    
     7   00.png                 image/png        nmr/set01/spectra/HH_COSY                'Spectral image'             bmse000980   1    
     7   01.png                 image/png        nmr/set01/spectra/HH_COSY                'Spectral image'             bmse000980   1    
     8   1H_13C_HMQC            text/directory   nmr/set01/                               'NMR experiment directory'   bmse000980   1    
     8   00.png                 image/png        nmr/set01/spectra/1H_13C_HMQC            'Spectral image'             bmse000980   1    
     8   01.png                 image/png        nmr/set01/spectra/1H_13C_HMQC            'Spectral image'             bmse000980   1    
     9   1H_13C_HSQC_SW_small   text/directory   nmr/set01/                               'NMR experiment directory'   bmse000980   1    
     9   00.png                 image/png        nmr/set01/spectra/1H_13C_HSQC_SW_small   'Spectral image'             bmse000980   1    
     9   01.png                 image/png        nmr/set01/spectra/1H_13C_HSQC_SW_small   'Spectral image'             bmse000980   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      bmse000980
   _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   bmse000980   1    
     C   13   TMS   'methyl carbons'   ppm   0.00   internal   direct   1.000000000   bmse000980   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                       bmse000980
   _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   bmse000980   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   bmse000980   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000980   1    
     2    bmse000980   1    
     3    bmse000980   1    
     4    bmse000980   1    
     5    bmse000980   1    
     6    bmse000980   1    
     7    bmse000980   1    
     8    bmse000980   1    
     9    bmse000980   1    
     10   bmse000980   1    
     11   bmse000980   1    
     12   bmse000980   1    
     13   bmse000980   1    
     14   bmse000980   1    
     15   bmse000980   1    
     16   bmse000980   1    
     17   bmse000980   1    
     18   bmse000980   1    
     19   bmse000980   1    
     20   bmse000980   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    4.28    Height   bmse000980   1    
     2    8.57    Height   bmse000980   1    
     3    4.43    Height   bmse000980   1    
     4    1.01    Height   bmse000980   1    
     5    3.26    Height   bmse000980   1    
     6    4.10    Height   bmse000980   1    
     7    3.99    Height   bmse000980   1    
     8    1.59    Height   bmse000980   1    
     9    2.54    Height   bmse000980   1    
     10   2.37    Height   bmse000980   1    
     11   2.39    Height   bmse000980   1    
     12   2.34    Height   bmse000980   1    
     13   4.31    Height   bmse000980   1    
     14   6.77    Height   bmse000980   1    
     15   8.59    Height   bmse000980   1    
     16   5.87    Height   bmse000980   1    
     17   5.22    Height   bmse000980   1    
     18   5.56    Height   bmse000980   1    
     19   15.00   Height   bmse000980   1    
     20   6.92    Height   bmse000980   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   3.6574   bmse000980   1    
     2    1   3.6463   bmse000980   1    
     3    1   3.6351   bmse000980   1    
     4    1   1.5933   bmse000980   1    
     5    1   1.5821   bmse000980   1    
     6    1   1.5707   bmse000980   1    
     7    1   1.5574   bmse000980   1    
     8    1   1.5462   bmse000980   1    
     9    1   1.3460   bmse000980   1    
     10   1   1.3402   bmse000980   1    
     11   1   1.3307   bmse000980   1    
     12   1   1.3217   bmse000980   1    
     13   1   1.3070   bmse000980   1    
     14   1   1.2986   bmse000980   1    
     15   1   1.2883   bmse000980   1    
     16   1   1.2780   bmse000980   1    
     17   1   1.2678   bmse000980   1    
     18   1   0.8937   bmse000980   1    
     19   1   0.8823   bmse000980   1    
     20   1   0.8703   bmse000980   1    

   stop_

save_
