data_bmse000045

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000045
   _Entry.Title                         L_phenylalanine
   _Entry.Version_type                  update
   _Entry.Submission_date               2006-02-23
   _Entry.Accession_date                2006-02-23
   _Entry.Last_release_date             2013-03-26
   _Entry.Original_release_date         2006-02-23
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.31
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000045
   _Entry.BMRB_internal_directory_name  L_phenylalanine

   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.   ?    bmse000045    
     2   Mark        Anderson   M.   E.   bmse000045    
     3   John        Markley    J.   L.   bmse000045    

   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   bmse000045    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000045    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   9    bmse000045    
     '1H chemical shifts'    10   bmse000045    

   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    .   .   2006-02-23   2006-02-23   original   BMRB     'Original spectra from MMC'                                                            bmse000045    
     2    .   .   2007-07-13   2006-02-23   update     BMRB     '_Chem_comp_atom loop added to chem_comp saveframe'                                    bmse000045    
     3    .   .   2007-09-11   2006-02-23   update     BMRB     'STAR format corrections'                                                              bmse000045    
     4    .   .   2007-10-03   2006-02-23   update     Author   'Transitions and assignments provided by Gareth Westler'                               bmse000045    
     5    .   .   2008-03-17   2006-02-23   update     BMRB     'Added, optionally populated, loop value _Peak_char.Coupling_pattern'                  bmse000045    
     6    .   .   2008-04-24   2006-02-23   update     BMRB     'set _Peak_char.Type values to enumerated values'                                      bmse000045    
     7    .   .   2008-10-21   2006-02-23   update     BMRB     'Added assembly and entity information'                                                bmse000045    
     8    .   .   2008-11-03   2006-02-23   update     BMRB     'Altered tag names due to dictionary update'                                           bmse000045    
     9    .   .   2009-07-20   2006-02-23   update     BMRB     'Updated the InChI string to match PubChem'                                            bmse000045    
     10   .   .   2010-11-08   2006-02-23   update     BMRB     'Reset sweep widths to those found in parameter files'                                 bmse000045    
     11   .   .   2010-11-09   2006-02-23   update     BMRB     'Set NMR_STAR_version to correct version'                                              bmse000045    
     12   .   .   2010-11-30   2006-02-23   update     BMRB     'Added 3 PDB IDs to Chem_comp_db_link'                                                 bmse000045    
     13   .   .   2010-12-21   2006-02-23   update     BMRB     'Removed previous assigned chemical shifts and  peak lists'                            bmse000045    
     14   .   .   2010-12-21   2006-02-23   update     BMRB     'Replaced spectral data with new data and images'                                      bmse000045    
     15   .   .   2011-01-28   2006-02-23   update     BMRB     'Reset Formula_mono_iso_wt_13C_15N'                                                    bmse000045    
     16   .   .   2011-02-10   2006-02-23   update     BMRB     'Reprocessed assignments for new data'                                                 bmse000045    
     17   .   .   2011-04-04   2006-02-23   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000045    
     18   .   .   2011-07-07   2006-02-23   update     BMRB     'Added or updated data for 1H at 0.5 and 2mM'                                          bmse000045    
     19   .   .   2011-09-09   2006-02-23   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000045    
     20   .   .   2011-12-08   2006-02-23   update     BMRB     'Changing chemcomp name from L-phenylalanine for database consistency'                 bmse000045    
     21   .   .   2011-12-14   2006-02-23   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000045    
     22   .   .   2012-07-16   2006-02-23   update     BMRB     'removed existing assignments, existing spectral peaks'                                bmse000045    
     23   .   .   2012-07-16   2006-02-23   update     BMRB     'Updating transitions; fixed peak description'                                         bmse000045    
     24   .   .   2012-07-24   2006-02-23   update     BMRB     'Fixed potential erros in assigned chemical shifts'                                    bmse000045    
     25   .   .   2012-07-26   2006-02-23   update     BMRB     'Added HSQC with short sweep widths to experiment list'                                bmse000045    
     26   .   .   2012-09-12   2006-02-23   update     BMRB     'Fixed erroneous sample label for 2mM 1H spectral loop'                                bmse000045    
     27   .   .   2012-09-13   2006-02-23   update     BMRB     'Added PubChem SID 85164893 to database loop'                                          bmse000045    
     28   .   .   2012-09-18   2006-02-23   update     BMRB     'Fixed bad reference concentrations in sample loops'                                   bmse000045    
     29   .   .   2012-10-17   2006-02-23   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000045    
     30   .   .   2013-03-26   2006-02-23   update     BMRB     "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'"                      bmse000045    
     31   .   .   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000045    
     32   .   .   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000045    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000045
   _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.   bmse000045   1    
     2    T.   Barrett      T.   ?    bmse000045   1    
     3    D.   Benson       D.   A.   bmse000045   1    
     4    S.   Bryant       S.   H.   bmse000045   1    
     5    K.   Canese       K.   ?    bmse000045   1    
     6    V.   Chetvenin    V.   ?    bmse000045   1    
     7    D.   Church       D.   M.   bmse000045   1    
     8    M.   DiCuccio     M.   ?    bmse000045   1    
     9    R.   Edgar        R.   ?    bmse000045   1    
     10   S.   Federhen     S.   ?    bmse000045   1    
     11   L.   Geer         L.   Y.   bmse000045   1    
     12   W.   Helmberg     W.   ?    bmse000045   1    
     13   Y.   Kapustin     Y.   ?    bmse000045   1    
     14   D.   Kenton       D.   L.   bmse000045   1    
     15   O.   Khovayko     O.   ?    bmse000045   1    
     16   D.   Lipman       D.   J.   bmse000045   1    
     17   T.   Madden       T.   L.   bmse000045   1    
     18   D.   Maglott      D.   R.   bmse000045   1    
     19   J.   Ostell       J.   ?    bmse000045   1    
     20   K.   Pruitt       K.   D.   bmse000045   1    
     21   G.   Schuler      G.   D.   bmse000045   1    
     22   L.   Schriml      L.   M.   bmse000045   1    
     23   E.   Sequeira     E.   ?    bmse000045   1    
     24   S.   Sherry       S.   T.   bmse000045   1    
     25   K.   Sirotkin     K.   ?    bmse000045   1    
     26   A.   Souvorov     A.   ?    bmse000045   1    
     27   G.   Starchenko   G.   ?    bmse000045   1    
     28   T.   Suzek        T.   O.   bmse000045   1    
     29   R.   Tatusov      R.   ?    bmse000045   1    
     30   T.   Tatusova     T.   A.   bmse000045   1    
     31   L.   Bagner       L.   ?    bmse000045   1    
     32   E.   Yaschenko    E.   ?    bmse000045   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000045
   _Assembly.ID                    1
   _Assembly.Name                  L-Phenylalanine
   _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   L_phenylalanine   1   $L_phenylalanine   yes   native   no   no   bmse000045   1    

   stop_

save_

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

save_L_phenylalanine
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     L_phenylalanine
   _Entity.Entry_ID                         bmse000045
   _Entity.ID                               1
   _Entity.Name                             L-phenylalanine
   _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   bmse000045   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      bmse000045
   _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   $L_phenylalanine   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000045   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      bmse000045
   _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   $L_phenylalanine   'chemical synthesis'   bmse000045   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                     bmse000045
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         L-Phenylalanine
   _Chem_comp.Type                         non-polymer
   _Chem_comp.InChI_code                   InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     yes
   _Chem_comp.Formula                      'C9 H11 N O2'
   _Chem_comp.Formula_weight               165.1891400000
   _Chem_comp.Formula_mono_iso_wt_nat      165.078978603
   _Chem_comp.Formula_mono_iso_wt_13C      174.109172143
   _Chem_comp.Formula_mono_iso_wt_15N      166.076013496
   _Chem_comp.Formula_mono_iso_wt_13C_15N  175.1062070359
   _Chem_comp.Image_file_name              bmse000045.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000045.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

     'Phenylalanine, L-'                           synonym   bmse000045   1    
     '(S)-alpha-Aminohydrocinnamic acid'           synonym   bmse000045   1    
     (S)-Phenylalanine                             synonym   bmse000045   1    
     'L-Alanine, 3-phenyl-'                        synonym   bmse000045   1    
     Phenylalanine                                 synonym   bmse000045   1    
     3-Phenyl-L-alanine                            synonym   bmse000045   1    
     'Phenylalanine (VAN)'                         synonym   bmse000045   1    
     '(S)-alpha-Amino-beta-phenylpropionic acid'   synonym   bmse000045   1    
     'Phenylalaninum [Latin]'                      synonym   bmse000045   1    
     'alpha-Aminohydrocinnamic acid, L-'           synonym   bmse000045   1    
     (L)-Phenylalanine                             synonym   bmse000045   1    
     'alpha-Amino-beta-phenylpropionic acid, L-'   synonym   bmse000045   1    
     L-Phenylalanine                               synonym   bmse000045   1    
     'Hydrocinnamic acid, alpha-amino-'            synonym   bmse000045   1    
     '2-Amino-3-phenylpropionic acid, L-'          synonym   bmse000045   1    
     '(S)-2-Amino-3-phenylpropanoic acid'          synonym   bmse000045   1    
     beta-Phenyl-L-alanine                         synonym   bmse000045   1    
     'Alanine, 3-phenyl-'                          synonym   bmse000045   1    
     '(S)-alpha-Amino-benzenepropanoic acid'       synonym   bmse000045   1    
     'Fenilalanina [Spanish]'                      synonym   bmse000045   1    
     '(S)-2-Amino-3-phenylpropionic acid'          synonym   bmse000045   1    
     L-PHENYLALININE                               synonym   bmse000045   1    
     'L-Alanine, phenyl-'                          synonym   bmse000045   1    
     'Phenylalanine [USAN:INN:JAN]'                synonym   bmse000045   1    
     'L-Antibiotic FN 1636'                        synonym   bmse000045   1    
     'beta-Phenylalnine, (-)-'                     synonym   bmse000045   1    
     'Alanine, phenyl-, L-'                        synonym   bmse000045   1    
     3-Phenylalanine                               synonym   bmse000045   1    
     'Benzenepropanoic acid, alpha-amino-, (S)-'   synonym   bmse000045   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/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
;
INCHI   na       na      bmse000045   1    
     InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1    INCHI   ALATIS   3.003   bmse000045   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

     '(2S)-2-amino-3-phenyl-propanoic acid'   IUPAC               bmse000045   1    
     '(2S)-2-amino-3-phenyl-propanoic acid'   IUPAC_TRADITIONAL   bmse000045   1    
     '(2S)-2-amino-3-phenyl-propanoic acid'   IUPAC_CAS           bmse000045   1    
     '(2S)-2-amino-3-phenyl-propanoic acid'   IUPAC_OPENEYE       bmse000045   1    
     '(2S)-2-amino-3-phenyl-propanoic acid'   IUPAC_SYSTEMATIC    bmse000045   1    

   stop_

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

     isomeric    C1=CC=C(C=C1)C[C@@H](C(=O)O)N   bmse000045   1    
     canonical   C1=CC=C(C=C1)CC(C(=O)O)N        bmse000045   1    

   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.PDBX_ordinal
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

     C1    C   2.8660   -2.8100   1    bmse000045   1    
     C2    C   3.7321   -2.3100   2    bmse000045   1    
     C3    C   2.0000   -2.3100   3    bmse000045   1    
     C4    C   3.7321   -1.3100   4    bmse000045   1    
     C5    C   2.0000   -1.3100   5    bmse000045   1    
     C6    C   2.8660   0.1900    6    bmse000045   1    
     C7    C   2.8660   -0.8100   7    bmse000045   1    
     C8    C   3.7321   0.6900    8    bmse000045   1    
     C9    C   3.7321   1.6900    9    bmse000045   1    
     N10   N   4.5981   0.1900    10   bmse000045   1    
     O11   O   4.5981   2.1900    11   bmse000045   1    
     O12   O   2.8660   2.1900    12   bmse000045   1    
     H13   H   2.8660   -3.4300   13   bmse000045   1    
     H14   H   4.2690   -2.6200   14   bmse000045   1    
     H15   H   1.4631   -2.6200   15   bmse000045   1    
     H16   H   4.2690   -1.0000   16   bmse000045   1    
     H17   H   1.4631   -1.0000   17   bmse000045   1    
     H18   H   2.6540   0.7726    18   bmse000045   1    
     H19   H   2.2554   0.0823    19   bmse000045   1    
     H20   H   3.7321   0.0700    20   bmse000045   1    
     H21   H   5.1350   0.5000    21   bmse000045   1    
     H22   H   4.5981   -0.4300   22   bmse000045   1    
     H23   H   4.5981   2.8100    23   bmse000045   1    

   stop_

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

     C1    C1    BMRB     bmse000045   1    
     C2    C2    BMRB     bmse000045   1    
     C3    C3    BMRB     bmse000045   1    
     C4    C4    BMRB     bmse000045   1    
     C5    C5    BMRB     bmse000045   1    
     C6    C6    BMRB     bmse000045   1    
     C7    C7    BMRB     bmse000045   1    
     C8    C8    BMRB     bmse000045   1    
     C9    C9    BMRB     bmse000045   1    
     N10   N10   BMRB     bmse000045   1    
     O11   O11   BMRB     bmse000045   1    
     O12   O12   BMRB     bmse000045   1    
     H13   H13   BMRB     bmse000045   1    
     H14   H14   BMRB     bmse000045   1    
     H15   H15   BMRB     bmse000045   1    
     H16   H16   BMRB     bmse000045   1    
     H17   H17   BMRB     bmse000045   1    
     H18   H18   BMRB     bmse000045   1    
     H19   H19   BMRB     bmse000045   1    
     H20   H20   BMRB     bmse000045   1    
     H21   H21   BMRB     bmse000045   1    
     H22   H22   BMRB     bmse000045   1    
     H23   H23   BMRB     bmse000045   1    
     C1    C1    ALATIS   bmse000045   1    
     C2    C2    ALATIS   bmse000045   1    
     C3    C3    ALATIS   bmse000045   1    
     C4    C4    ALATIS   bmse000045   1    
     C5    C5    ALATIS   bmse000045   1    
     C6    C6    ALATIS   bmse000045   1    
     C7    C7    ALATIS   bmse000045   1    
     C8    C8    ALATIS   bmse000045   1    
     C9    C9    ALATIS   bmse000045   1    
     N10   N10   ALATIS   bmse000045   1    
     O11   O11   ALATIS   bmse000045   1    
     O12   O12   ALATIS   bmse000045   1    
     H13   H13   ALATIS   bmse000045   1    
     H14   H14   ALATIS   bmse000045   1    
     H15   H15   ALATIS   bmse000045   1    
     H16   H16   ALATIS   bmse000045   1    
     H17   H17   ALATIS   bmse000045   1    
     H18   H18   ALATIS   bmse000045   1    
     H19   H19   ALATIS   bmse000045   1    
     H20   H20   ALATIS   bmse000045   1    
     H21   H21   ALATIS   bmse000045   1    
     H22   H22   ALATIS   bmse000045   1    
     H23   H23   ALATIS   bmse000045   1    

   stop_

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

     1    covalent   DOUB   C1    C2    bmse000045   1    
     2    covalent   SING   C1    C3    bmse000045   1    
     3    covalent   SING   C1    H13   bmse000045   1    
     4    covalent   SING   C2    C4    bmse000045   1    
     5    covalent   SING   C2    H14   bmse000045   1    
     6    covalent   DOUB   C3    C5    bmse000045   1    
     7    covalent   SING   C3    H15   bmse000045   1    
     8    covalent   DOUB   C4    C7    bmse000045   1    
     9    covalent   SING   C4    H16   bmse000045   1    
     10   covalent   SING   C5    C7    bmse000045   1    
     11   covalent   SING   C5    H17   bmse000045   1    
     12   covalent   SING   C6    C7    bmse000045   1    
     13   covalent   SING   C6    C8    bmse000045   1    
     14   covalent   SING   C6    H18   bmse000045   1    
     15   covalent   SING   C6    H19   bmse000045   1    
     16   covalent   SING   C8    C9    bmse000045   1    
     17   covalent   SING   C8    N10   bmse000045   1    
     18   covalent   SING   C8    H20   bmse000045   1    
     19   covalent   SING   C9    O11   bmse000045   1    
     20   covalent   DOUB   C9    O12   bmse000045   1    
     21   covalent   SING   N10   H21   bmse000045   1    
     22   covalent   SING   N10   H22   bmse000045   1    
     23   covalent   SING   O11   H23   bmse000045   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          85164893     sid                    L-Phenylalanine   'matching entry'   bmse000045   1    
     no   PubChem          149037       sid                    L-Phenylalanine   'matching entry'   bmse000045   1    
     no   PubChem          6140         cid                    L-Phenylalanine   'matching entry'   bmse000045   1    
     no   PubChem          3379         sid                    L-Phenylalanine   'matching entry'   bmse000045   1    
     no   KEGG             C00079       'compound ID'          L-Phenylalanine   'matching entry'   bmse000045   1    
     no   'CAS Registry'   10549-09-4   'registry number'      L-Phenylalanine   'matching entry'   bmse000045   1    
     no   'CAS Registry'   3617-44-5    'registry number'      L-Phenylalanine   'matching entry'   bmse000045   1    
     no   'CAS Registry'   5297-02-9    'registry number'      L-Phenylalanine   'matching entry'   bmse000045   1    
     no   'CAS Registry'   63-91-2      'registry number'      L-Phenylalanine   'matching entry'   bmse000045   1    
     no   'CAS Registry'   673-06-3     'registry number'      L-Phenylalanine   'matching entry'   bmse000045   1    
     no   'CAS Registry'   67675-33-6   'registry number'      L-Phenylalanine   'matching entry'   bmse000045   1    
     no   CHEBI            17295        ?                      L-Phenylalanine   'matching entry'   bmse000045   1    
     no   CCRIS            6767         ?                      L-Phenylalanine   'matching entry'   bmse000045   1    
     no   'FEMA No.'       3585         ?                      L-Phenylalanine   'matching entry'   bmse000045   1    
     no   EINECS           200-568-1    ?                      L-Phenylalanine   'matching entry'   bmse000045   1    
     no   NSC              79477        ?                      L-Phenylalanine   'matching entry'   bmse000045   1    
     no   HSDB             1825         ?                      L-Phenylalanine   'matching entry'   bmse000045   1    
     no   PDB              PHE          'Chemical Component'   L-Phenylalanine   'matching entry'   bmse000045   1    
     no   PDB              PHE_LFOH     'Chemical Component'   L-Phenylalanine   'matching entry'   bmse000045   1    
     no   PDB              PHE_LFZW     'Chemical Component'   L-Phenylalanine   'matching entry'   bmse000045   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   bmse000045   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000045
   _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   L-Phenylalanine      'natural abundance'   1   $L_phenylalanine   Solute      100   mM   sigma/aldrich   L-Phenylalanine   bmse000045   1    
     2   D2O                  ?                     ?   ?                  Solvent     100   %    ?               ?                 bmse000045   1    
     3   'sodium phosphate'   ?                     ?   ?                  Buffer      50    mM   ?               ?                 bmse000045   1    
     4   'sodium azide'       ?                     ?   ?                  Cytocide    500   uM   ?               ?                 bmse000045   1    
     5   DSS                  ?                     ?   ?                  Reference   500   uM   ?               ?                 bmse000045   1    

   stop_

save_

save_sample_2
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_2
   _Sample.Entry_ID      bmse000045
   _Sample.ID            2
   _Sample.Type          solution

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.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   L-Phenylalanine      'natural abundance'   1   $L_phenylalanine   Solute      0.5   mM   sigma/aldrich   L-Phenylalanine   bmse000045   2    
     2   D2O                  ?                     ?   ?                  Solvent     100   %    ?               ?                 bmse000045   2    
     3   'sodium phosphate'   ?                     ?   ?                  Buffer      50    mM   ?               ?                 bmse000045   2    
     4   'sodium azide'       ?                     ?   ?                  Cytocide    500   uM   ?               ?                 bmse000045   2    
     5   DSS                  ?                     ?   ?                  Reference   2.5   uM   ?               ?                 bmse000045   2    

   stop_

save_

save_sample_3
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_3
   _Sample.Entry_ID      bmse000045
   _Sample.ID            3
   _Sample.Type          solution

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.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   L-Phenylalanine      'natural abundance'   1   $L_phenylalanine   Solute      2.0   mM   sigma/aldrich   L-Phenylalanine   bmse000045   3    
     2   D2O                  ?                     ?   ?                  Solvent     100   %    ?               ?                 bmse000045   3    
     3   'sodium phosphate'   ?                     ?   ?                  Buffer      50    mM   ?               ?                 bmse000045   3    
     4   'sodium azide'       ?                     ?   ?                  Cytocide    500   uM   ?               ?                 bmse000045   3    
     5   DSS                  ?                     ?   ?                  Reference   10    uM   ?               ?                 bmse000045   3    

   stop_

save_

#######################
#  Sample conditions  #
#######################

save_sample_conditions_1
   _Sample_condition_list.Sf_category   sample_conditions
   _Sample_condition_list.Sf_framecode  sample_conditions_1
   _Sample_condition_list.Entry_ID      bmse000045
   _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   bmse000045   1    
     temperature   298   K    bmse000045   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000045
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000045   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000045   1    
     Processing        bmse000045   1    
     'Data analysis'   bmse000045   1    
     'Peak picking'    bmse000045   1    

   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        bmse000045
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  500

save_

save_Bruker_DMX_400
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_400
   _NMR_spectrometer.Entry_ID        bmse000045
   _NMR_spectrometer.ID              2
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  400

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse000045
   _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, 0.5 mM'               yes   2   $sample_2   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000045   1    
     2    '1D 1H, 2.0 mM'               yes   3   $sample_3   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000045   1    
     3    '1D 1H'                       yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000045   1    
     4    '2D [1H,1H]-TOCSY'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000045   1    
     5    '1D 13C'                      yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000045   1    
     6    '1D DEPT90'                   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000045   1    
     7    '1D DEPT135'                  yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000045   1    
     8    '2D [1H,13C]-HSQC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000045   1    
     9    '2D [1H,13C]-HMBC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000045   1    
     10   '2D [1H,1H]-COSY'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000045   1    
     11   '2D [1H,13C]-HSQC SW small'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   2   $Bruker_DMX_400   bmse000045   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    1                    text/directory   nmr/set02/                               'NMR experiment directory'   bmse000045   1    
     1    00.png               image/png        nmr/set02/spectra/1H                     'Spectral image'             bmse000045   1    
     1    01.png               image/png        nmr/set02/spectra/1H                     'Spectral image'             bmse000045   1    
     1    02.png               image/png        nmr/set02/spectra/1H                     'Spectral image'             bmse000045   1    
     2    1                    text/directory   nmr/set03/                               'NMR experiment directory'   bmse000045   1    
     2    00.png               image/png        nmr/set03/spectra/1H                     'Spectral image'             bmse000045   1    
     2    01.png               image/png        nmr/set03/spectra/1H                     'Spectral image'             bmse000045   1    
     2    02.png               image/png        nmr/set03/spectra/1H                     'Spectral image'             bmse000045   1    
     3    1                    text/directory   nmr/set01/                               'NMR experiment directory'   bmse000045   1    
     3    00.png               image/png        nmr/set01/spectra/1H                     'Spectral image'             bmse000045   1    
     3    01.png               image/png        nmr/set01/spectra/1H                     'Spectral image'             bmse000045   1    
     3    02.png               image/png        nmr/set01/spectra/1H                     'Spectral image'             bmse000045   1    
     3    bmse000045_1h.txt    text/plain       nmr/set01/transitions/1H                 'TopSpin Peak list'          bmse000045   1    
     4    2                    text/directory   nmr/set01/                               'NMR experiment directory'   bmse000045   1    
     4    00.png               image/png        nmr/set01/spectra/HH_TOCSY               'Spectral image'             bmse000045   1    
     4    01.png               image/png        nmr/set01/spectra/HH_TOCSY               'Spectral image'             bmse000045   1    
     5    3                    text/directory   nmr/set01/                               'NMR experiment directory'   bmse000045   1    
     5    00.png               image/png        nmr/set01/spectra/13C                    'Spectral image'             bmse000045   1    
     5    01.png               image/png        nmr/set01/spectra/13C                    'Spectral image'             bmse000045   1    
     5    02.png               image/png        nmr/set01/spectra/13C                    'Spectral image'             bmse000045   1    
     5    bmse000045_13c.txt   text/plain       nmr/set01/transitions/13C                'TopSpin Peak list'          bmse000045   1    
     6    4                    text/directory   nmr/set01/                               'NMR experiment directory'   bmse000045   1    
     6    00.png               image/png        nmr/set01/spectra/DEPT_90                'Spectral image'             bmse000045   1    
     6    01.png               image/png        nmr/set01/spectra/DEPT_90                'Spectral image'             bmse000045   1    
     7    5                    text/directory   nmr/set01/                               'NMR experiment directory'   bmse000045   1    
     7    00.png               image/png        nmr/set01/spectra/DEPT_135               'Spectral image'             bmse000045   1    
     7    01.png               image/png        nmr/set01/spectra/DEPT_135               'Spectral image'             bmse000045   1    
     8    6                    text/directory   nmr/set01/                               'NMR experiment directory'   bmse000045   1    
     8    00.png               image/png        nmr/set01/spectra/1H_13C_HSQC            'Spectral image'             bmse000045   1    
     8    01.png               image/png        nmr/set01/spectra/1H_13C_HSQC            'Spectral image'             bmse000045   1    
     8    02.png               image/png        nmr/set01/spectra/1H_13C_HSQC            'Spectral image'             bmse000045   1    
     9    7                    text/directory   nmr/set01/                               'NMR experiment directory'   bmse000045   1    
     9    00.png               image/png        nmr/set01/spectra/1H_13C_HMBC            'Spectral image'             bmse000045   1    
     9    01.png               image/png        nmr/set01/spectra/1H_13C_HMBC            'Spectral image'             bmse000045   1    
     9    02.png               image/png        nmr/set01/spectra/1H_13C_HMBC            'Spectral image'             bmse000045   1    
     10   8                    text/directory   nmr/set01/                               'NMR experiment directory'   bmse000045   1    
     10   00.png               image/png        nmr/set01/spectra/HH_COSY                'Spectral image'             bmse000045   1    
     10   01.png               image/png        nmr/set01/spectra/HH_COSY                'Spectral image'             bmse000045   1    
     11   1                    text/directory   nmr/set04/                               'NMR experiment directory'   bmse000045   1    
     11   00.jpg               image/jpeg       nmr/set04/spectra/1H_13C_HSQC_SW_small   'Spectral image'             bmse000045   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      bmse000045
   _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   bmse000045   1    
     C   13   DSS   'methyl carbons'   ppm   0.00   internal   direct   1.000000000   bmse000045   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                     bmse000045
   _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, 0.5 mM'      1   $sample_1   bmse000045   1    
     2    '1D 1H, 2.0 mM'      1   $sample_1   bmse000045   1    
     3    '1D 1H'              1   $sample_1   bmse000045   1    
     4    '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000045   1    
     5    '1D 13C'             1   $sample_1   bmse000045   1    
     6    '1D DEPT90'          1   $sample_1   bmse000045   1    
     7    '1D DEPT135'         1   $sample_1   bmse000045   1    
     8    '2D [1H,13C]-HSQC'   1   $sample_1   bmse000045   1    
     9    '2D [1H,13C]-HMBC'   1   $sample_1   bmse000045   1    
     10   '2D [1H,1H]-COSY'    1   $sample_1   bmse000045   1    

   stop_

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

     1   $software_1   bmse000045   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   C1    C   13   130.418   ?   C1    bmse000045   1    
     2    1   1   1   C2    C   13   131.834   ?   C2    bmse000045   1    
     3    1   1   1   C3    C   13   131.834   ?   C3    bmse000045   1    
     4    1   1   1   C4    C   13   132.093   ?   C4    bmse000045   1    
     5    1   1   1   C5    C   13   132.093   ?   C5    bmse000045   1    
     6    1   1   1   C6    C   13   39.095    ?   C6    bmse000045   1    
     7    1   1   1   C7    C   13   137.798   ?   C7    bmse000045   1    
     8    1   1   1   C8    C   13   58.744    ?   C8    bmse000045   1    
     9    1   1   1   C9    C   13   176.774   ?   C9    bmse000045   1    
     10   1   1   1   H13   H   1    7.369     4   H13   bmse000045   1    
     11   1   1   1   H14   H   1    7.369     4   H14   bmse000045   1    
     12   1   1   1   H15   H   1    7.369     4   H15   bmse000045   1    
     13   1   1   1   H16   H   1    7.369     4   H16   bmse000045   1    
     14   1   1   1   H17   H   1    7.369     4   H17   bmse000045   1    
     15   1   1   1   H18   H   1    3.271     2   H18   bmse000045   1    
     16   1   1   1   H18   H   1    3.110     2   H18   bmse000045   1    
     17   1   1   1   H19   H   1    3.271     2   H19   bmse000045   1    
     18   1   1   1   H19   H   1    3.110     2   H19   bmse000045   1    
     19   1   1   1   H20   H   1    3.975     1   H20   bmse000045   1    

   stop_

   loop_
      _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
      _Ambiguous_atom_chem_shift.Atom_chem_shift_ID
      _Ambiguous_atom_chem_shift.Entry_ID
      _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID

     1    1    bmse000045   1    
     2    2    bmse000045   1    
     2    3    bmse000045   1    
     3    4    bmse000045   1    
     3    5    bmse000045   1    
     4    6    bmse000045   1    
     5    7    bmse000045   1    
     6    8    bmse000045   1    
     7    9    bmse000045   1    
     8    10   bmse000045   1    
     8    11   bmse000045   1    
     8    12   bmse000045   1    
     8    13   bmse000045   1    
     8    14   bmse000045   1    
     9    15   bmse000045   1    
     9    17   bmse000045   1    
     10   16   bmse000045   1    
     10   18   bmse000045   1    

   stop_

save_

    #########################
    #  Spectral peak lists  #
    #########################

save_spectral_peak_1Hp5
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1Hp5
   _Spectral_peak_list.Entry_ID                       bmse000045
   _Spectral_peak_list.ID                             1
   _Spectral_peak_list.Sample_ID                      2
   _Spectral_peak_list.Sample_label                   $sample_2
   _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, 0.5 mM'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   H   1   'Full H'   6493.50649350649   bmse000045   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   bmse000045   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000045   1    
     2    bmse000045   1    
     3    bmse000045   1    
     4    bmse000045   1    
     5    bmse000045   1    
     6    bmse000045   1    
     7    bmse000045   1    
     8    bmse000045   1    
     9    bmse000045   1    
     10   bmse000045   1    
     11   bmse000045   1    
     12   bmse000045   1    
     13   bmse000045   1    
     14   bmse000045   1    
     15   bmse000045   1    
     16   bmse000045   1    
     17   bmse000045   1    
     18   bmse000045   1    
     19   bmse000045   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    1.53   Height   bmse000045   1    
     2    4.61   Height   bmse000045   1    
     3    3.98   Height   bmse000045   1    
     4    1.94   Height   bmse000045   1    
     5    2.28   Height   bmse000045   1    
     6    4.99   Height   bmse000045   1    
     7    3.91   Height   bmse000045   1    
     8    1.67   Height   bmse000045   1    
     9    1.96   Height   bmse000045   1    
     10   1.98   Height   bmse000045   1    
     11   1.77   Height   bmse000045   1    
     12   1.50   Height   bmse000045   1    
     13   1.49   Height   bmse000045   1    
     14   2.19   Height   bmse000045   1    
     15   2.09   Height   bmse000045   1    
     16   2.24   Height   bmse000045   1    
     17   2.18   Height   bmse000045   1    
     18   1.57   Height   bmse000045   1    
     19   1.49   Height   bmse000045   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   7.4243   bmse000045   1    
     2    1   7.4102   bmse000045   1    
     3    1   7.3951   bmse000045   1    
     4    1   7.3715   bmse000045   1    
     5    1   7.3572   bmse000045   1    
     6    1   7.3162   bmse000045   1    
     7    1   7.3019   bmse000045   1    
     8    1   3.9851   bmse000045   1    
     9    1   3.9746   bmse000045   1    
     10   1   3.9694   bmse000045   1    
     11   1   3.9590   bmse000045   1    
     12   1   3.2863   bmse000045   1    
     13   1   3.2759   bmse000045   1    
     14   1   3.2573   bmse000045   1    
     15   1   3.2469   bmse000045   1    
     16   1   3.1349   bmse000045   1    
     17   1   3.1191   bmse000045   1    
     18   1   3.1059   bmse000045   1    
     19   1   3.0901   bmse000045   1    

   stop_

save_

save_spectral_peak_1H_2
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H_2
   _Spectral_peak_list.Entry_ID                       bmse000045
   _Spectral_peak_list.ID                             2
   _Spectral_peak_list.Sample_ID                      3
   _Spectral_peak_list.Sample_label                   $sample_3
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  2
   _Spectral_peak_list.Experiment_name                '1D 1H, 2.0 mM'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   H   1   'Full H'   6493.50649350649   bmse000045   2    

   stop_

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

     1   $software_1   bmse000045   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000045   2    
     2    bmse000045   2    
     3    bmse000045   2    
     4    bmse000045   2    
     5    bmse000045   2    
     6    bmse000045   2    
     7    bmse000045   2    
     8    bmse000045   2    
     9    bmse000045   2    
     10   bmse000045   2    
     11   bmse000045   2    
     12   bmse000045   2    
     13   bmse000045   2    
     14   bmse000045   2    
     15   bmse000045   2    
     16   bmse000045   2    
     17   bmse000045   2    
     18   bmse000045   2    
     19   bmse000045   2    
     20   bmse000045   2    
     21   bmse000045   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    0.51   Height   bmse000045   2    
     2    1.56   Height   bmse000045   2    
     3    1.37   Height   bmse000045   2    
     4    0.68   Height   bmse000045   2    
     5    0.82   Height   bmse000045   2    
     6    0.18   Height   bmse000045   2    
     7    0.23   Height   bmse000045   2    
     8    1.63   Height   bmse000045   2    
     9    1.27   Height   bmse000045   2    
     10   0.65   Height   bmse000045   2    
     11   0.75   Height   bmse000045   2    
     12   0.78   Height   bmse000045   2    
     13   0.69   Height   bmse000045   2    
     14   0.45   Height   bmse000045   2    
     15   0.45   Height   bmse000045   2    
     16   0.65   Height   bmse000045   2    
     17   0.62   Height   bmse000045   2    
     18   0.67   Height   bmse000045   2    
     19   0.66   Height   bmse000045   2    
     20   0.48   Height   bmse000045   2    
     21   0.45   Height   bmse000045   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   7.4239   bmse000045   2    
     2    1   7.4100   bmse000045   2    
     3    1   7.3949   bmse000045   2    
     4    1   7.3717   bmse000045   2    
     5    1   7.3573   bmse000045   2    
     6    1   7.3519   bmse000045   2    
     7    1   7.3425   bmse000045   2    
     8    1   7.3153   bmse000045   2    
     9    1   7.3013   bmse000045   2    
     10   1   3.9919   bmse000045   2    
     11   1   3.9815   bmse000045   2    
     12   1   3.9762   bmse000045   2    
     13   1   3.9658   bmse000045   2    
     14   1   3.2914   bmse000045   2    
     15   1   3.2810   bmse000045   2    
     16   1   3.2624   bmse000045   2    
     17   1   3.2520   bmse000045   2    
     18   1   3.1369   bmse000045   2    
     19   1   3.1211   bmse000045   2    
     20   1   3.1079   bmse000045   2    
     21   1   3.0920   bmse000045   2    

   stop_

save_

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                       bmse000045
   _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                  3
   _Spectral_peak_list.Experiment_name                '1D 1H'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   H   1   'Full H'   6493.50649350649   bmse000045   3    

   stop_

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

     1   $software_1   bmse000045   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000045   3    
     2   bmse000045   3    
     3   bmse000045   3    
     4   bmse000045   3    

   stop_

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

     1   4   0.5   integration   bmse000045   3    
     2   1   0.5   integration   bmse000045   3    
     3   1   0.5   integration   bmse000045   3    
     4   1   0.5   integration   bmse000045   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   7.369   m    bmse000045   3    
     2   1   3.975   q    bmse000045   3    
     3   1   3.271   dd   bmse000045   3    
     4   1   3.110   dd   bmse000045   3    

   stop_

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

     1   1   7.369   1   1   1   1   H13   bmse000045   3    
     1   1   7.369   1   1   1   1   H14   bmse000045   3    
     1   1   7.369   1   1   1   1   H15   bmse000045   3    
     1   1   7.369   1   1   1   1   H16   bmse000045   3    
     1   1   7.369   1   1   1   1   H17   bmse000045   3    
     2   1   3.975   1   1   1   1   H20   bmse000045   3    
     3   1   3.271   1   1   1   1   H18   bmse000045   3    
     3   1   3.271   1   1   1   1   H19   bmse000045   3    
     4   1   3.110   1   1   1   1   H18   bmse000045   3    
     4   1   3.110   1   1   1   1   H19   bmse000045   3    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000045   3    
     2    bmse000045   3    
     3    bmse000045   3    
     4    bmse000045   3    
     5    bmse000045   3    
     6    bmse000045   3    
     7    bmse000045   3    
     8    bmse000045   3    
     9    bmse000045   3    
     10   bmse000045   3    
     11   bmse000045   3    
     12   bmse000045   3    
     13   bmse000045   3    
     14   bmse000045   3    
     15   bmse000045   3    
     16   bmse000045   3    
     17   bmse000045   3    
     18   bmse000045   3    
     19   bmse000045   3    
     20   bmse000045   3    

   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    30054756   Height   bmse000045   3    
     2    86451008   Height   bmse000045   3    
     3    74665072   Height   bmse000045   3    
     4    37076316   Height   bmse000045   3    
     5    42111412   Height   bmse000045   3    
     6    12536356   Height   bmse000045   3    
     7    99932760   Height   bmse000045   3    
     8    77914736   Height   bmse000045   3    
     9    30976132   Height   bmse000045   3    
     10   38132060   Height   bmse000045   3    
     11   40095696   Height   bmse000045   3    
     12   34370444   Height   bmse000045   3    
     13   31667768   Height   bmse000045   3    
     14   32221250   Height   bmse000045   3    
     15   44981308   Height   bmse000045   3    
     16   43465496   Height   bmse000045   3    
     17   45073892   Height   bmse000045   3    
     18   45090792   Height   bmse000045   3    
     19   33283460   Height   bmse000045   3    
     20   31204998   Height   bmse000045   3    

   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   7.428   bmse000045   3    
     2    1   7.414   bmse000045   3    
     3    1   7.399   bmse000045   3    
     4    1   7.375   bmse000045   3    
     5    1   7.361   bmse000045   3    
     6    1   7.345   bmse000045   3    
     7    1   7.319   bmse000045   3    
     8    1   7.305   bmse000045   3    
     9    1   3.988   bmse000045   3    
     10   1   3.977   bmse000045   3    
     11   1   3.971   bmse000045   3    
     12   1   3.961   bmse000045   3    
     13   1   3.290   bmse000045   3    
     14   1   3.279   bmse000045   3    
     15   1   3.261   bmse000045   3    
     16   1   3.250   bmse000045   3    
     17   1   3.133   bmse000045   3    
     18   1   3.117   bmse000045   3    
     19   1   3.104   bmse000045   3    
     20   1   3.088   bmse000045   3    

   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                       bmse000045
   _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 13C'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   29761.9047619048   bmse000045   4    

   stop_

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

     1   $software_1   bmse000045   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000045   4    
     2   bmse000045   4    
     3   bmse000045   4    
     4   bmse000045   4    
     5   bmse000045   4    
     6   bmse000045   4    
     7   bmse000045   4    

   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   176.774   bmse000045   4    
     2   1   137.798   bmse000045   4    
     3   1   132.093   bmse000045   4    
     4   1   131.834   bmse000045   4    
     5   1   130.418   bmse000045   4    
     6   1   58.744    bmse000045   4    
     7   1   39.095    bmse000045   4    

   stop_

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

     1   1   176.774   1   1   1   1   C9   bmse000045   4    
     2   1   137.798   1   1   1   1   C7   bmse000045   4    
     3   1   132.093   1   1   1   1   C4   bmse000045   4    
     3   1   132.093   1   1   1   1   C5   bmse000045   4    
     4   1   131.834   1   1   1   1   C2   bmse000045   4    
     4   1   131.834   1   1   1   1   C3   bmse000045   4    
     5   1   130.418   1   1   1   1   C1   bmse000045   4    
     6   1   58.744    1   1   1   1   C8   bmse000045   4    
     7   1   39.095    1   1   1   1   C6   bmse000045   4    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse000045   4    
     2   bmse000045   4    
     3   bmse000045   4    
     4   bmse000045   4    
     5   bmse000045   4    
     6   bmse000045   4    
     7   bmse000045   4    

   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   130354456   Height   bmse000045   4    
     2   151829376   Height   bmse000045   4    
     3   589267904   Height   bmse000045   4    
     4   573420032   Height   bmse000045   4    
     5   275974496   Height   bmse000045   4    
     6   288960320   Height   bmse000045   4    
     7   291542464   Height   bmse000045   4    

   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   176.796   bmse000045   4    
     2   1   137.815   bmse000045   4    
     3   1   132.114   bmse000045   4    
     4   1   131.857   bmse000045   4    
     5   1   130.439   bmse000045   4    
     6   1   58.764    bmse000045   4    
     7   1   39.115    bmse000045   4    

   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                       bmse000045
   _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                '1D DEPT90'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   29761.9047619048   bmse000045   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   bmse000045   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000045   5    
     2   bmse000045   5    
     3   bmse000045   5    
     4   bmse000045   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   132.092   bmse000045   5    
     2   1   131.836   bmse000045   5    
     3   1   130.420   bmse000045   5    
     4   1   58.744    bmse000045   5    

   stop_

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

     1   1   132.092   1   1   1   1   C4   bmse000045   5    
     1   1   132.092   1   1   1   1   C5   bmse000045   5    
     2   1   131.836   1   1   1   1   C2   bmse000045   5    
     2   1   131.836   1   1   1   1   C3   bmse000045   5    
     3   1   130.420   1   1   1   1   C1   bmse000045   5    
     4   1   58.744    1   1   1   1   C8   bmse000045   5    

   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                       bmse000045
   _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                '1D DEPT135'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   29761.9047619048   bmse000045   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   bmse000045   6    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000045   6    
     2   bmse000045   6    
     3   bmse000045   6    
     4   bmse000045   6    
     5   bmse000045   6    

   stop_

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

     1   1   132.093   positive   bmse000045   6    
     2   1   131.836   positive   bmse000045   6    
     3   1   130.420   positive   bmse000045   6    
     4   1   58.744    positive   bmse000045   6    
     5   1   39.097    negative   bmse000045   6    

   stop_

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

     1   1   132.093   1   1   1   1   C4   bmse000045   6    
     1   1   132.093   1   1   1   1   C5   bmse000045   6    
     2   1   131.836   1   1   1   1   C2   bmse000045   6    
     2   1   131.836   1   1   1   1   C3   bmse000045   6    
     3   1   130.420   1   1   1   1   C1   bmse000045   6    
     4   1   58.744    1   1   1   1   C8   bmse000045   6    
     5   1   39.097    1   1   1   1   C6   bmse000045   6    

   stop_

save_

save_spectral_peak_HSQC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_HSQC
   _Spectral_peak_list.Entry_ID                       bmse000045
   _Spectral_peak_list.ID                             7
   _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                  8
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HSQC'
   _Spectral_peak_list.Number_of_spectral_dimensions  2

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

     1   H   1    'Full H'   6493.50649350649   bmse000045   7    
     2   C   13   'Full C'   18854.049891114    bmse000045   7    

   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   bmse000045   7    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000045   7    
     2   bmse000045   7    
     3   bmse000045   7    
     4   bmse000045   7    
     5   bmse000045   7    
     6   bmse000045   7    
     7   bmse000045   7    

   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   7.309     1JCH   bmse000045   7    
     1   2   132.026   1JCH   bmse000045   7    
     2   1   7.410     1JCH   bmse000045   7    
     2   2   131.757   1JCH   bmse000045   7    
     3   1   7.373     1JCH   bmse000045   7    
     3   2   130.289   1JCH   bmse000045   7    
     4   1   3.976     1JCH   bmse000045   7    
     4   2   58.725    1JCH   bmse000045   7    
     5   1   3.275     1JCH   bmse000045   7    
     5   2   39.092    1JCH   bmse000045   7    
     6   1   3.119     1JCH   bmse000045   7    
     6   2   39.092    1JCH   bmse000045   7    
     7   1   3.975     LR     bmse000045   7    
     7   2   38.960    LR     bmse000045   7    

   stop_

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

     1   1   7.309     1   1   1   1   H16   bmse000045   7    
     1   1   7.309     1   1   1   1   H17   bmse000045   7    
     1   2   132.026   1   1   1   1   C4    bmse000045   7    
     1   2   132.026   1   1   1   1   C5    bmse000045   7    
     2   1   7.410     1   1   1   1   H14   bmse000045   7    
     2   1   7.410     1   1   1   1   H15   bmse000045   7    
     2   2   131.757   1   1   1   1   C2    bmse000045   7    
     2   2   131.757   1   1   1   1   C3    bmse000045   7    
     3   1   7.373     1   1   1   1   H13   bmse000045   7    
     3   2   130.289   1   1   1   1   C1    bmse000045   7    
     4   1   3.976     1   1   1   1   H20   bmse000045   7    
     4   2   58.725    1   1   1   1   C8    bmse000045   7    
     5   1   3.275     1   1   1   1   H18   bmse000045   7    
     5   1   3.275     1   1   1   1   H19   bmse000045   7    
     5   2   39.092    1   1   1   1   C6    bmse000045   7    
     6   1   3.119     1   1   1   1   H18   bmse000045   7    
     6   1   3.119     1   1   1   1   H19   bmse000045   7    
     6   2   39.092    1   1   1   1   C6    bmse000045   7    
     7   1   3.975     1   1   1   1   H20   bmse000045   7    
     7   2   38.960    1   1   1   1   C6    bmse000045   7    

   stop_

save_

save_spectral_peak_HMBC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_HMBC
   _Spectral_peak_list.Entry_ID                       bmse000045
   _Spectral_peak_list.ID                             8
   _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                  9
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HMBC'
   _Spectral_peak_list.Number_of_spectral_dimensions  2

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

     1   H   1    'Full H'   6493.50649350649   bmse000045   8    
     2   C   13   'Full C'   29664.5950108848   bmse000045   8    

   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   bmse000045   8    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000045   8    

   stop_

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

     1   1   3.274     LR   bmse000045   8    
     1   2   132.094   LR   bmse000045   8    

   stop_

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

     1   1   3.274     1   1   1   1   H18   bmse000045   8    
     1   1   3.274     1   1   1   1   H19   bmse000045   8    
     1   2   132.094   1   1   1   1   C4    bmse000045   8    
     1   2   132.094   1   1   1   1   C5    bmse000045   8    

   stop_

save_
