data_bmse000458

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000458
   _Entry.Title                         p-Cresol
   _Entry.Version_type                  update
   _Entry.Submission_date               2008-02-08
   _Entry.Accession_date                2008-02-08
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2008-02-08
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.7
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000458
   _Entry.BMRB_internal_directory_name  p_Cresol

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

     1   Qiu         Cui        ?    bmse000458    
     2   Ian         Lewis      ?    bmse000458    
     3   Francisca   Jofre      ?    bmse000458    
     4   Mark        Anderson   E.   bmse000458    
     5   John        Markley    L.   bmse000458    

   stop_

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

     1   metabolomics   'Madison Metabolomics Consortium'   MMC   bmse000458    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000458    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   7   bmse000458    
     '1H chemical shifts'    7   bmse000458    

   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    .   .   2008-02-08   2008-02-08   original   BMRB     'Original spectra from MMC'                                                            bmse000458    
     2    .   .   2008-02-28   2008-02-08   update     BMRB     'Fixed mismatch between software ids and framecodes'                                   bmse000458    
     3    .   .   2008-06-02   2008-02-08   update     Author   'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre'            bmse000458    
     4    .   .   2008-07-09   2008-02-08   update     BMRB     'fixed misplaced 2D coordinates'                                                       bmse000458    
     5    .   .   2008-10-21   2008-02-08   update     BMRB     'Fixed IUPAC erroneous IUPAC names'                                                    bmse000458    
     6    .   .   2008-10-21   2008-02-08   update     BMRB     'Added assembly and entity information'                                                bmse000458    
     7    .   .   2008-10-28   2008-02-08   update     BMRB     'added image and structure file paths'                                                 bmse000458    
     8    .   .   2008-11-03   2008-02-08   update     BMRB     'Altered tag names due to dictionary update'                                           bmse000458    
     9    .   .   2009-07-20   2008-02-08   update     BMRB     'Updated the InChI string to match PubChem'                                            bmse000458    
     10   .   .   2010-11-11   2008-02-08   update     BMRB     'Reset sweep widths to those found in parameter files'                                 bmse000458    
     11   .   .   2010-11-30   2008-02-08   update     BMRB     'Added 1 PDB ID to Chem_comp_db_link'                                                  bmse000458    
     12   .   .   2011-03-04   2008-02-08   update     BMRB     'Fixed peak list ID issue'                                                             bmse000458    
     13   .   .   2011-04-04   2008-02-08   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000458    
     14   .   .   2011-04-11   2008-02-08   update     BMRB     'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char'                  bmse000458    
     15   .   .   2011-09-09   2008-02-08   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000458    
     16   .   .   2011-09-21   2008-02-08   update     BMRB     'Standardized Experiment_file data paths'                                              bmse000458    
     17   .   .   2011-09-21   2008-02-08   update     BMRB     'Added base dir to data file path'                                                     bmse000458    
     18   .   .   2011-12-14   2008-02-08   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000458    
     19   .   .   2012-09-13   2008-02-08   update     BMRB     'Added PubChem SID 85165246 to database loop'                                          bmse000458    
     20   .   .   2012-10-17   2008-02-08   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000458    
     21   .   .   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000458    
     22   .   .   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000458    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000458
   _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.   bmse000458   1    
     2    T.   Barrett      T.   ?    bmse000458   1    
     3    D.   Benson       D.   A.   bmse000458   1    
     4    S.   Bryant       S.   H.   bmse000458   1    
     5    K.   Canese       K.   ?    bmse000458   1    
     6    V.   Chetvenin    V.   ?    bmse000458   1    
     7    D.   Church       D.   M.   bmse000458   1    
     8    M.   DiCuccio     M.   ?    bmse000458   1    
     9    R.   Edgar        R.   ?    bmse000458   1    
     10   S.   Federhen     S.   ?    bmse000458   1    
     11   L.   Geer         L.   Y.   bmse000458   1    
     12   W.   Helmberg     W.   ?    bmse000458   1    
     13   Y.   Kapustin     Y.   ?    bmse000458   1    
     14   D.   Kenton       D.   L.   bmse000458   1    
     15   O.   Khovayko     O.   ?    bmse000458   1    
     16   D.   Lipman       D.   J.   bmse000458   1    
     17   T.   Madden       T.   L.   bmse000458   1    
     18   D.   Maglott      D.   R.   bmse000458   1    
     19   J.   Ostell       J.   ?    bmse000458   1    
     20   K.   Pruitt       K.   D.   bmse000458   1    
     21   G.   Schuler      G.   D.   bmse000458   1    
     22   L.   Schriml      L.   M.   bmse000458   1    
     23   E.   Sequeira     E.   ?    bmse000458   1    
     24   S.   Sherry       S.   T.   bmse000458   1    
     25   K.   Sirotkin     K.   ?    bmse000458   1    
     26   A.   Souvorov     A.   ?    bmse000458   1    
     27   G.   Starchenko   G.   ?    bmse000458   1    
     28   T.   Suzek        T.   O.   bmse000458   1    
     29   R.   Tatusov      R.   ?    bmse000458   1    
     30   T.   Tatusova     T.   A.   bmse000458   1    
     31   L.   Bagner       L.   ?    bmse000458   1    
     32   E.   Yaschenko    E.   ?    bmse000458   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000458
   _Assembly.ID                    1
   _Assembly.Name                  p-Cresol
   _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   p-Cresol   1   $p-Cresol   yes   native   no   no   bmse000458   1    

   stop_

save_

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

save_p-Cresol
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     p-Cresol
   _Entity.Entry_ID                         bmse000458
   _Entity.ID                               1
   _Entity.Name                             p-Cresol
   _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   bmse000458   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      bmse000458
   _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   $p-Cresol   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000458   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      bmse000458
   _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   $p-Cresol   'chemical synthesis'   bmse000458   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                     bmse000458
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         p-Cresol
   _Chem_comp.Type                         non-polymer
   _Chem_comp.BMRB_code                    bmse000458
   _Chem_comp.InChI_code                   InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     yes
   _Chem_comp.Formula                      'C7 H8 O'
   _Chem_comp.Formula_weight               108.13782
   _Chem_comp.Formula_mono_iso_wt_nat      108.0575148789
   _Chem_comp.Formula_mono_iso_wt_13C      115.0809987435
   _Chem_comp.Formula_mono_iso_wt_15N      108.0575148789
   _Chem_comp.Formula_mono_iso_wt_13C_15N  115.0809987435
   _Chem_comp.Image_file_name              bmse000458.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000458.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

     p-cresol                                   synonym   bmse000458   1    
     p-Methylhydroxybenzene                     synonym   bmse000458   1    
     p-Toluol                                   synonym   bmse000458   1    
     'TOLUENE,4-HYDROXY  (PARA-CRESOL)'         synonym   bmse000458   1    
     'Cresol, all isomers'                      synonym   bmse000458   1    
     p-Kresol                                   synonym   bmse000458   1    
     p-toluol                                   synonym   bmse000458   1    
     p-methylphenol                             synonym   bmse000458   1    
     4-cresol                                   synonym   bmse000458   1    
     1-hydroxy-4-methylbenzene                  synonym   bmse000458   1    
     'Cresol, p-'                               synonym   bmse000458   1    
     1-Hydroxy-4-methylbenzene                  synonym   bmse000458   1    
     4-Hydroxytoluene                           synonym   bmse000458   1    
     paracresol                                 synonym   bmse000458   1    
     p-Hydroxytoluene                           synonym   bmse000458   1    
     '4-methylphenol (p-cresol)'                synonym   bmse000458   1    
     'p-Kresol [German]'                        synonym   bmse000458   1    
     1-Methyl-4-hydroxybenzene                  synonym   bmse000458   1    
     p-methylhydroxybenzene                     synonym   bmse000458   1    
     P-Cresol                                   synonym   bmse000458   1    
     p-oxytoluene                               synonym   bmse000458   1    
     4-Cresol                                   synonym   bmse000458   1    
     'p-Cresol [UN2076]  [Poison, Corrosive]'   synonym   bmse000458   1    
     'Cresol, para-'                            synonym   bmse000458   1    
     'm,p-Cresol mixture'                       synonym   bmse000458   1    
     4-methylphenol                             synonym   bmse000458   1    
     'Paramethyl phenol'                        synonym   bmse000458   1    
     4-Methylphenol                             synonym   bmse000458   1    
     'phenol, 4-methyl-'                        synonym   bmse000458   1    
     'p-Tolyl alcohol'                          synonym   bmse000458   1    
     'Phenol, 4-methyl-'                        synonym   bmse000458   1    
     'p-tolyl alcohol'                          synonym   bmse000458   1    
     P-CRESOL                                   synonym   bmse000458   1    
     'p-Cresylic acid'                          synonym   bmse000458   1    
     1-methyl-4-hydroxybenzene                  synonym   bmse000458   1    
     p-Methylphenol                             synonym   bmse000458   1    
     p-Oxytoluene                               synonym   bmse000458   1    
     'Para-cresylic acid'                       synonym   bmse000458   1    
     'Cresol, p-isomer'                         synonym   bmse000458   1    
     'para-Cresylic acid'                       synonym   bmse000458   1    
     p-Cresol                                   synonym   bmse000458   1    
     para-Cresol                                synonym   bmse000458   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/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3   INCHI   na       na      bmse000458   1    
     InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3   INCHI   ALATIS   3.003   bmse000458   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

     4-methylphenol   PUBCHEM_IUPAC_NAME               bmse000458   1    
     4-methylphenol   PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000458   1    
     4-methylphenol   PUBCHEM_IUPAC_OPENEYE_NAME       bmse000458   1    
     4-methylphenol   PUBCHEM_IUPAC_CAS_NAME           bmse000458   1    
     4-methylphenol   PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000458   1    

   stop_

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

     canonical   CC1=CC=C(C=C1)O   bmse000458   1    
     isomeric    CC1=CC=C(C=C1)O   bmse000458   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

     O8    O   2.8660   1.8450    1    bmse000458   1    
     C6    C   2.8660   -1.1550   2    bmse000458   1    
     C2    C   3.7321   -0.6550   3    bmse000458   1    
     C3    C   2.0000   -0.6550   4    bmse000458   1    
     C4    C   3.7321   0.3450    5    bmse000458   1    
     C5    C   2.0000   0.3450    6    bmse000458   1    
     C7    C   2.8660   0.8450    7    bmse000458   1    
     C1    C   2.8660   -2.1550   8    bmse000458   1    
     H12   H   4.2690   -0.9650   9    bmse000458   1    
     H13   H   1.4631   -0.9650   10   bmse000458   1    
     H14   H   4.2690   0.6550    11   bmse000458   1    
     H15   H   1.4631   0.6550    12   bmse000458   1    
     H10   H   2.2460   -2.1550   13   bmse000458   1    
     H11   H   2.8660   -2.7750   14   bmse000458   1    
     H9    H   3.4860   -2.1550   15   bmse000458   1    
     H16   H   3.4030   2.1550    16   bmse000458   1    

   stop_

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

     O8    O1    BMRB     bmse000458   1    
     C6    C2    BMRB     bmse000458   1    
     C2    C3    BMRB     bmse000458   1    
     C3    C4    BMRB     bmse000458   1    
     C4    C5    BMRB     bmse000458   1    
     C5    C6    BMRB     bmse000458   1    
     C7    C7    BMRB     bmse000458   1    
     C1    C8    BMRB     bmse000458   1    
     H12   H9    BMRB     bmse000458   1    
     H13   H10   BMRB     bmse000458   1    
     H14   H11   BMRB     bmse000458   1    
     H15   H12   BMRB     bmse000458   1    
     H10   H13   BMRB     bmse000458   1    
     H11   H14   BMRB     bmse000458   1    
     H9    H15   BMRB     bmse000458   1    
     H16   H16   BMRB     bmse000458   1    
     O8    O8    ALATIS   bmse000458   1    
     C6    C6    ALATIS   bmse000458   1    
     C2    C2    ALATIS   bmse000458   1    
     C3    C3    ALATIS   bmse000458   1    
     C4    C4    ALATIS   bmse000458   1    
     C5    C5    ALATIS   bmse000458   1    
     C7    C7    ALATIS   bmse000458   1    
     C1    C1    ALATIS   bmse000458   1    
     H12   H12   ALATIS   bmse000458   1    
     H13   H13   ALATIS   bmse000458   1    
     H14   H14   ALATIS   bmse000458   1    
     H15   H15   ALATIS   bmse000458   1    
     H10   H10   ALATIS   bmse000458   1    
     H11   H11   ALATIS   bmse000458   1    
     H9    H9    ALATIS   bmse000458   1    
     H16   H16   ALATIS   bmse000458   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   O8   C7    bmse000458   1    
     2    covalent   SING   O8   H16   bmse000458   1    
     3    covalent   DOUB   C6   C2    bmse000458   1    
     4    covalent   SING   C6   C3    bmse000458   1    
     5    covalent   SING   C6   C1    bmse000458   1    
     6    covalent   SING   C2   C4    bmse000458   1    
     7    covalent   SING   C2   H12   bmse000458   1    
     8    covalent   DOUB   C3   C5    bmse000458   1    
     9    covalent   SING   C3   H13   bmse000458   1    
     10   covalent   DOUB   C4   C7    bmse000458   1    
     11   covalent   SING   C4   H14   bmse000458   1    
     12   covalent   SING   C5   C7    bmse000458   1    
     13   covalent   SING   C5   H15   bmse000458   1    
     14   covalent   SING   C1   H10   bmse000458   1    
     15   covalent   SING   C1   H11   bmse000458   1    
     16   covalent   SING   C1   H9    bmse000458   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                       85165246          sid                    p-Cresol   'matching entry'   bmse000458   1    
     no   PubChem                       2879              cid                    p-Cresol   'matching entry'   bmse000458   1    
     no   PubChem                       14708985          sid                    p-Cresol   'matching entry'   bmse000458   1    
     no   PubChem                       7986840           sid                    p-Cresol   'matching entry'   bmse000458   1    
     no   PubChem                       587750            sid                    p-Cresol   'matching entry'   bmse000458   1    
     no   PubChem                       24866562          sid                    p-Cresol   'matching entry'   bmse000458   1    
     no   PubChem                       4643              sid                    p-Cresol   'matching entry'   bmse000458   1    
     no   PubChem                       150905            sid                    p-Cresol   'matching entry'   bmse000458   1    
     no   PubChem                       7853306           sid                    p-Cresol   'matching entry'   bmse000458   1    
     no   PubChem                       37909560          sid                    p-Cresol   'matching entry'   bmse000458   1    
     no   PubChem                       8144569           sid                    p-Cresol   'matching entry'   bmse000458   1    
     no   PubChem                       12055775          sid                    p-Cresol   'matching entry'   bmse000458   1    
     no   PubChem                       11076282          sid                    p-Cresol   'matching entry'   bmse000458   1    
     no   PubChem                       10503275          sid                    p-Cresol   'matching entry'   bmse000458   1    
     no   PubChem                       46508410          sid                    p-Cresol   'matching entry'   bmse000458   1    
     no   PubChem                       11494664          sid                    p-Cresol   'matching entry'   bmse000458   1    
     no   'CAS Registry'                1319-77-3         'registry number'      p-Cresol   'matching entry'   bmse000458   1    
     no   'CAS Registry'                1121-70-6         'registry number'      p-Cresol   'matching entry'   bmse000458   1    
     no   'CAS Registry'                72269-62-6        'registry number'      p-Cresol   'matching entry'   bmse000458   1    
     no   'CAS Registry'                106-44-5          'registry number'      p-Cresol   'matching entry'   bmse000458   1    
     no   Sigma-Aldrich                 42429_FLUKA       ?                      p-Cresol   'matching entry'   bmse000458   1    
     no   ChEBI                         CHEBI:17847       ?                      p-Cresol   'matching entry'   bmse000458   1    
     no   ChemBank                      Spectrum_000850   ?                      p-Cresol   'matching entry'   bmse000458   1    
     no   HSDB                          1814              ?                      p-Cresol   'matching entry'   bmse000458   1    
     no   ChemIDplus                    000106445         ?                      p-Cresol   'matching entry'   bmse000458   1    
     no   ChemSpider                    13880858          ?                      p-Cresol   'matching entry'   bmse000458   1    
     no   EINECS                        203-398-6         ?                      p-Cresol   'matching entry'   bmse000458   1    
     no   CCRIS                         647               ?                      p-Cresol   'matching entry'   bmse000458   1    
     no   NMRShiftDB                    10008600          ?                      p-Cresol   'matching entry'   bmse000458   1    
     no   'EPA DSSTox'                  1869              ?                      p-Cresol   'matching entry'   bmse000458   1    
     no   'CambridgeSoft Corporation'   1928              ?                      p-Cresol   'matching entry'   bmse000458   1    
     no   ZINC                          ZINC00897142      ?                      p-Cresol   'matching entry'   bmse000458   1    
     no   UM-BBD                        c0127             ?                      p-Cresol   'matching entry'   bmse000458   1    
     no   DrugBank                      DB01688           ?                      p-Cresol   'matching entry'   bmse000458   1    
     no   KEGG                          C01468            'compound ID'          p-Cresol   'matching entry'   bmse000458   1    
     no   'NIST Chemistry WebBook'      134806773         ?                      p-Cresol   'matching entry'   bmse000458   1    
     no   PDB                           PCR               'Chemical Component'   p-Cresol   'matching entry'   bmse000458   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   bmse000458   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000458
   _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   p-Cresol             'natural abundance'   1   $p-Cresol   Solute      100   mM   sigma   p-Cresol   bmse000458   1    
     2   D2O                  ?                     1   ?           Solvent     100   %    ?       ?          bmse000458   1    
     3   'sodium phosphate'   ?                     1   ?           Buffer      50    mM   ?       ?          bmse000458   1    
     4   'sodium azide'       ?                     1   ?           Cytocide    500   uM   ?       ?          bmse000458   1    
     5   DSS                  ?                     1   ?           Reference   500   uM   ?       ?          bmse000458   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      bmse000458
   _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   bmse000458   1    
     temperature   298   K    bmse000458   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000458
   _Software.ID            1
   _Software.Name          NMRPipe

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax'   bmse000458   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Processing   bmse000458   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000458
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000458   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000458   2    
     Processing        bmse000458   2    
     'Data analysis'   bmse000458   2    
     'Peak picking'    bmse000458   2    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      bmse000458
   _Software.ID            3
   _Software.Name          NMRDraw
   _Software.Version       2.3

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax'   bmse000458   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000458   3    
     'Peak picking'    bmse000458   3    

   stop_

save_

save_software_4
   _Software.Sf_category   software
   _Software.Sf_framecode  software_4
   _Software.Entry_ID      bmse000458
   _Software.ID            4
   _Software.Name          NUTS
   _Software.Version       '1D Version - 20060331'

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Acorn NMR Inc.'   bmse000458   4    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000458   4    
     'Peak picking'    bmse000458   4    

   stop_

save_

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

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

save_Bruker_DMX_500
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_500
   _NMR_spectrometer.Entry_ID        bmse000458
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  500

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse000458
   _Experiment_list.ID            1

   loop_
      _Experiment.ID
      _Experiment.Name
      _Experiment.Raw_data_flag
      _Experiment.Sample_ID
      _Experiment.Sample_label
      _Experiment.Sample_state
      _Experiment.Sample_condition_list_ID
      _Experiment.Sample_condition_list_label
      _Experiment.NMR_spectrometer_ID
      _Experiment.NMR_spectrometer_label
      _Experiment.Entry_ID
      _Experiment.Experiment_list_ID

     1   '1D 1H'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000458   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000458   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000458   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000458   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000458   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000458   1    
     7   '2D [1H,13C]-HMBC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000458   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'   bmse000458   1    
     1   1H.png            image/png        nmr/set01/spectra   'Spectral image'             bmse000458   1    
     2   HH_TOCSY          text/directory   nmr/set01/          'NMR experiment directory'   bmse000458   1    
     2   HH_TOCSY.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000458   1    
     3   13C               text/directory   nmr/set01/          'NMR experiment directory'   bmse000458   1    
     3   13C.png           image/png        nmr/set01/spectra   'Spectral image'             bmse000458   1    
     4   DEPT_90           text/directory   nmr/set01/          'NMR experiment directory'   bmse000458   1    
     4   DEPT_90.png       image/png        nmr/set01/spectra   'Spectral image'             bmse000458   1    
     5   DEPT_135          text/directory   nmr/set01/          'NMR experiment directory'   bmse000458   1    
     5   DEPT_135.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000458   1    
     6   1H_13C_HSQC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000458   1    
     6   1H_13C_HSQC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000458   1    
     7   1H_13C_HMBC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000458   1    
     7   1H_13C_HMBC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000458   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      bmse000458
   _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   bmse000458   1    
     C   13   DSS   'methyl protons'   ppm   0.00   ?          indirect   0.251449530   bmse000458   1    

   stop_

save_

     ###################################
     #  Assigned chemical shift lists  #
     ###################################

###################################################################
#       Chemical Shift Ambiguity Index Value Definitions          #
#                                                                 #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains.                              #
#                                                                 #
#   Index Value            Definition                             #
#                                                                 #
#      1             Unique (including isolated methyl protons,   #
#                         geminal atoms, and geminal methyl       #
#                         groups with identical chemical shifts)  #
#                         (e.g. ILE HD11, HD12, HD13 protons)     #
#      2             Ambiguity of geminal atoms or geminal methyl #
#                         proton groups (e.g. ASP HB2 and HB3     #
#                         protons, LEU CD1 and CD2 carbons, or    #
#                         LEU HD11, HD12, HD13 and HD21, HD22,    #
#                         HD23 methyl protons)                    #
#      3             Aromatic atoms on opposite sides of          #
#                         symmetrical rings (e.g. TYR HE1 and HE2 #
#                         protons)                                #
#      4             Intraresidue ambiguities (e.g. LYS HG and    #
#                         HD protons or TRP HZ2 and HZ3 protons)  #
#      5             Interresidue ambiguities (LYS 12 vs. LYS 27) #
#      6             Intermolecular ambiguities (e.g. ASP 31 CA   #
#                         in monomer 1 and ASP 31 CA in monomer 2 #
#                         of an asymmetrical homodimer, duplex    #
#                         DNA assignments, or other assignments   #
#                         that may apply to atoms in one or more  #
#                         molecule in the molecular assembly)     #
#      9             Ambiguous, specific ambiguity not defined    #
#                                                                 #
###################################################################

save_assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts
   _Assigned_chem_shift_list.Entry_ID                     bmse000458
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chem_shift_reference

   loop_
      _Chem_shift_experiment.Experiment_ID
      _Chem_shift_experiment.Experiment_name
      _Chem_shift_experiment.Sample_ID
      _Chem_shift_experiment.Sample_label
      _Chem_shift_experiment.Entry_ID
      _Chem_shift_experiment.Assigned_chem_shift_list_ID

     1   '1D 1H'              1   $sample_1   bmse000458   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000458   1    
     3   '1D 13C'             1   $sample_1   bmse000458   1    
     4   '1D DEPT90'          1   $sample_1   bmse000458   1    
     5   '1D DEPT135'         1   $sample_1   bmse000458   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000458   1    
     7   '2D [1H,13C]-HMBC'   1   $sample_1   bmse000458   1    

   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

     1   $software_2   bmse000458   1    

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1    1   1   1   C6    C   13   133.009   1   C2    bmse000458   1    
     2    1   1   1   C2    C   13   132.963   3   C3    bmse000458   1    
     3    1   1   1   C3    C   13   132.963   3   C4    bmse000458   1    
     4    1   1   1   C4    C   13   117.978   3   C5    bmse000458   1    
     5    1   1   1   C5    C   13   117.978   3   C6    bmse000458   1    
     6    1   1   1   C7    C   13   155.721   1   C7    bmse000458   1    
     7    1   1   1   C1    C   13   22.162    1   C8    bmse000458   1    
     8    1   1   1   H12   H   1    7.129     3   H9    bmse000458   1    
     9    1   1   1   H13   H   1    7.129     3   H10   bmse000458   1    
     10   1   1   1   H14   H   1    6.816     3   H11   bmse000458   1    
     11   1   1   1   H15   H   1    6.816     3   H12   bmse000458   1    
     12   1   1   1   H10   H   1    2.248     1   H13   bmse000458   1    
     13   1   1   1   H11   H   1    2.248     1   H14   bmse000458   1    
     14   1   1   1   H9    H   1    2.248     1   H15   bmse000458   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                       bmse000458
   _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'   7002.80112044818   bmse000458   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

     2   $software_2   bmse000458   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000458   1    
     2   bmse000458   1    
     3   bmse000458   1    

   stop_

   loop_
      _Peak_general_char.Peak_ID
      _Peak_general_char.Intensity_val
      _Peak_general_char.Measurement_method
      _Peak_general_char.Entry_ID
      _Peak_general_char.Spectral_peak_list_ID

     1   1.5   integration   bmse000458   1    
     2   1.5   integration   bmse000458   1    
     3   3     integration   bmse000458   1    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Coupling_pattern
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   7.129   d   bmse000458   1    
     2   1   6.816   d   bmse000458   1    
     3   1   2.248   s   bmse000458   1    

   stop_

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

     1   1   7.129   1   1   1   H12   bmse000458   1    
     1   1   7.129   1   1   1   H13   bmse000458   1    
     2   1   6.816   1   1   1   H14   bmse000458   1    
     2   1   6.816   1   1   1   H15   bmse000458   1    
     3   1   2.248   1   1   1   H10   bmse000458   1    
     3   1   2.248   1   1   1   H11   bmse000458   1    
     3   1   2.248   1   1   1   H9    bmse000458   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse000458   1    
     2   bmse000458   1    
     3   bmse000458   1    
     4   bmse000458   1    
     5   bmse000458   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   18.820    Height   bmse000458   1    
     2   21.361    Height   bmse000458   1    
     3   21.024    Height   bmse000458   1    
     4   18.976    Height   bmse000458   1    
     5   100.380   Height   bmse000458   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   7.141   bmse000458   1    
     2   1   7.124   bmse000458   1    
     3   1   6.827   bmse000458   1    
     4   1   6.809   bmse000458   1    
     5   1   2.248   bmse000458   1    

   stop_

save_

save_spectral_peak_13C
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_13C
   _Spectral_peak_list.Entry_ID                       bmse000458
   _Spectral_peak_list.ID                             2
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  3
   _Spectral_peak_list.Experiment_name                '1D 13C'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   30303.0303030303   bmse000458   2    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     2   $software_2   bmse000458   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000458   2    
     2   bmse000458   2    
     3   bmse000458   2    
     4   bmse000458   2    
     5   bmse000458   2    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Coupling_pattern
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   155.721   s   bmse000458   2    
     2   1   133.009   s   bmse000458   2    
     3   1   132.963   s   bmse000458   2    
     4   1   117.978   s   bmse000458   2    
     5   1   22.162    s   bmse000458   2    

   stop_

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

     1   1   155.721   1   1   1   C7   bmse000458   2    
     2   1   133.009   1   1   1   C6   bmse000458   2    
     3   1   132.963   1   1   1   C2   bmse000458   2    
     3   1   132.963   1   1   1   C3   bmse000458   2    
     4   1   117.978   1   1   1   C4   bmse000458   2    
     4   1   117.978   1   1   1   C5   bmse000458   2    
     5   1   22.162    1   1   1   C1   bmse000458   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse000458   2    
     2   bmse000458   2    
     3   bmse000458   2    
     4   bmse000458   2    
     5   bmse000458   2    

   stop_

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

     1   19.470    Height   bmse000458   2    
     2   30.082    Height   bmse000458   2    
     3   107.036   Height   bmse000458   2    
     4   98.897    Height   bmse000458   2    
     5   26.273    Height   bmse000458   2    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   155.729   bmse000458   2    
     2   1   133.019   bmse000458   2    
     3   1   132.974   bmse000458   2    
     4   1   117.996   bmse000458   2    
     5   1   22.179    bmse000458   2    

   stop_

save_

save_spectral_peak_DEPT_90
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_DEPT_90
   _Spectral_peak_list.Entry_ID                       bmse000458
   _Spectral_peak_list.ID                             3
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  4
   _Spectral_peak_list.Experiment_name                '1D DEPT90'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   28943.5600578871   bmse000458   3    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     2   $software_2   bmse000458   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000458   3    
     2   bmse000458   3    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Coupling_pattern
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   132.95    s   bmse000458   3    
     2   1   117.967   s   bmse000458   3    

   stop_

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

     1   1   132.95    1   1   1   C2   bmse000458   3    
     1   1   132.95    1   1   1   C3   bmse000458   3    
     2   1   117.967   1   1   1   C4   bmse000458   3    
     2   1   117.967   1   1   1   C5   bmse000458   3    

   stop_

save_

save_spectral_peak_DEPT_135
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_DEPT_135
   _Spectral_peak_list.Entry_ID                       bmse000458
   _Spectral_peak_list.ID                             4
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  5
   _Spectral_peak_list.Experiment_name                '1D DEPT135'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   28943.5600578871   bmse000458   4    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     2   $software_2   bmse000458   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000458   4    
     2   bmse000458   4    
     3   bmse000458   4    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Phase_val
      _Peak_char.Coupling_pattern
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   132.95    positive   s   bmse000458   4    
     2   1   117.967   positive   s   bmse000458   4    
     3   1   22.15     positive   s   bmse000458   4    

   stop_

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

     1   1   132.95    1   1   1   C2   bmse000458   4    
     1   1   132.95    1   1   1   C3   bmse000458   4    
     2   1   117.967   1   1   1   C4   bmse000458   4    
     2   1   117.967   1   1   1   C5   bmse000458   4    
     3   1   22.15     1   1   1   C1   bmse000458   4    

   stop_

save_

save_spectral_peak_1H_13C_HSQC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H_13C_HSQC
   _Spectral_peak_list.Entry_ID                       bmse000458
   _Spectral_peak_list.ID                             5
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  6
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HSQC'
   _Spectral_peak_list.Number_of_spectral_dimensions  2

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

     1   H   1    'Full H'   6009.61538461538   bmse000458   5    
     2   C   13   'Full C'   22434.0998317442   bmse000458   5    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     1   $software_1   bmse000458   5    
     3   $software_3   bmse000458   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000458   5    
     2   bmse000458   5    
     3   bmse000458   5    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   7.154     bmse000458   5    
     1   2   132.878   bmse000458   5    
     2   1   6.841     bmse000458   5    
     2   2   117.502   bmse000458   5    
     3   1   2.27      bmse000458   5    
     3   2   22.015    bmse000458   5    

   stop_

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

     1   1   7.154     1   1   1   H12   ?                                             bmse000458   5    
     1   1   7.154     1   1   1   H13   ?                                             bmse000458   5    
     1   2   132.878   1   1   1   C2    'Long range coupling with peak(s) to c5, 6'   bmse000458   5    
     1   2   132.878   1   1   1   C3    'Long range coupling with peak(s) to c5, 6'   bmse000458   5    
     2   1   6.841     1   1   1   H14   ?                                             bmse000458   5    
     2   1   6.841     1   1   1   H15   ?                                             bmse000458   5    
     2   2   117.502   1   1   1   C4    ?                                             bmse000458   5    
     2   2   117.502   1   1   1   C5    ?                                             bmse000458   5    
     3   1   2.27      1   1   1   H10   ?                                             bmse000458   5    
     3   1   2.27      1   1   1   H11   ?                                             bmse000458   5    
     3   1   2.27      1   1   1   H9    ?                                             bmse000458   5    
     3   2   22.015    1   1   1   C1    ?                                             bmse000458   5    

   stop_

save_

save_spectral_peak_1H_13C_HMBC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H_13C_HMBC
   _Spectral_peak_list.Entry_ID                       bmse000458
   _Spectral_peak_list.ID                             6
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  7
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HMBC'
   _Spectral_peak_list.Number_of_spectral_dimensions  2

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

     1   H   1    'Full H'   6510.41666666667   bmse000458   6    
     2   C   13   'Full C'   28901.7341040462   bmse000458   6    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     1   $software_1   bmse000458   6    
     3   $software_3   bmse000458   6    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000458   6    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   2.137     bmse000458   6    
     1   2   132.978   bmse000458   6    

   stop_

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

     1   1   2.137     1   1   1   H10   bmse000458   6    
     1   1   2.137     1   1   1   H11   bmse000458   6    
     1   1   2.137     1   1   1   H9    bmse000458   6    
     1   2   132.978   1   1   1   C2    bmse000458   6    
     1   2   132.978   1   1   1   C3    bmse000458   6    

   stop_

save_
