data_bmse000050

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000050
   _Entry.Title                         L_tryptophan
   _Entry.Version_type                  update
   _Entry.Submission_date               2006-02-23
   _Entry.Accession_date                2006-02-23
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2006-02-23
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.21
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000050
   _Entry.BMRB_internal_directory_name  L_tryptophan

   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.   ?    bmse000050    
     2   Mark        Anderson   M.   E.   bmse000050    
     3   John        Markley    J.   L.   bmse000050    

   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   bmse000050    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000050    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   11   bmse000050    
     '1H chemical shifts'    10   bmse000050    

   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'                                                            bmse000050    
     2    .   .   2007-07-13   2006-02-23   update     BMRB     '_Chem_comp_atom loop added to chem_comp saveframe'                                    bmse000050    
     3    .   .   2007-09-11   2006-02-23   update     BMRB     'STAR format corrections'                                                              bmse000050    
     4    .   .   2007-10-03   2006-02-23   update     Author   'Transitions and assignments provided by Gareth Westler'                               bmse000050    
     5    .   .   2008-03-17   2006-02-23   update     BMRB     'Added, optionally populated, loop value _Peak_char.Coupling_pattern'                  bmse000050    
     6    .   .   2008-04-24   2006-02-23   update     BMRB     'set _Peak_char.Type values to enumerated values'                                      bmse000050    
     7    .   .   2008-10-21   2006-02-23   update     BMRB     'Added assembly and entity information'                                                bmse000050    
     8    .   .   2008-11-03   2006-02-23   update     BMRB     'Altered tag names due to dictionary update'                                           bmse000050    
     9    .   .   2009-07-20   2006-02-23   update     BMRB     'Updated the InChI string to match PubChem'                                            bmse000050    
     10   .   .   2010-11-08   2006-02-23   update     BMRB     'Reset sweep widths to those found in parameter files'                                 bmse000050    
     11   .   .   2010-11-09   2006-02-23   update     BMRB     'Set NMR_STAR_version to correct version'                                              bmse000050    
     12   .   .   2010-11-30   2006-02-23   update     BMRB     'Added 4 PDB IDs to Chem_comp_db_link'                                                 bmse000050    
     13   .   .   2011-01-28   2006-02-23   update     BMRB     'Removed previous assigned chemical shifts and  peak lists'                            bmse000050    
     14   .   .   2011-01-28   2006-02-23   update     BMRB     'Replaced spectral data with new data and images'                                      bmse000050    
     15   .   .   2011-01-28   2006-02-23   update     BMRB     'Reset Formula_mono_iso_wt_13C_15N'                                                    bmse000050    
     16   .   .   2011-03-28   2006-02-23   update     BMRB     'Reprocessed assignments for new data'                                                 bmse000050    
     17   .   .   2011-04-04   2006-02-23   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000050    
     18   .   .   2011-09-09   2006-02-23   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000050    
     19   .   .   2011-12-08   2006-02-23   update     BMRB     'Changing chemcomp name from L-tryptophan for database consistency'                    bmse000050    
     20   .   .   2011-12-14   2006-02-23   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000050    
     21   .   .   2012-07-24   2006-02-23   update     BMRB     'Fixed potential erros in assigned chemical shifts'                                    bmse000050    
     22   .   .   2012-07-26   2006-02-23   update     BMRB     'Added HSQC with short sweep widths to experiment list'                                bmse000050    
     23   .   .   2012-09-13   2006-02-23   update     BMRB     'Added PubChem SID 85164898 to database loop'                                          bmse000050    
     24   .   .   2012-09-18   2006-02-23   update     BMRB     'Fixed bad reference concentrations in sample loops'                                   bmse000050    
     25   .   .   2012-10-17   2006-02-23   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000050    
     26   .   .   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000050    
     27   .   .   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000050    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000050
   _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.   bmse000050   1    
     2    T.   Barrett      T.   ?    bmse000050   1    
     3    D.   Benson       D.   A.   bmse000050   1    
     4    S.   Bryant       S.   H.   bmse000050   1    
     5    K.   Canese       K.   ?    bmse000050   1    
     6    V.   Chetvenin    V.   ?    bmse000050   1    
     7    D.   Church       D.   M.   bmse000050   1    
     8    M.   DiCuccio     M.   ?    bmse000050   1    
     9    R.   Edgar        R.   ?    bmse000050   1    
     10   S.   Federhen     S.   ?    bmse000050   1    
     11   L.   Geer         L.   Y.   bmse000050   1    
     12   W.   Helmberg     W.   ?    bmse000050   1    
     13   Y.   Kapustin     Y.   ?    bmse000050   1    
     14   D.   Kenton       D.   L.   bmse000050   1    
     15   O.   Khovayko     O.   ?    bmse000050   1    
     16   D.   Lipman       D.   J.   bmse000050   1    
     17   T.   Madden       T.   L.   bmse000050   1    
     18   D.   Maglott      D.   R.   bmse000050   1    
     19   J.   Ostell       J.   ?    bmse000050   1    
     20   K.   Pruitt       K.   D.   bmse000050   1    
     21   G.   Schuler      G.   D.   bmse000050   1    
     22   L.   Schriml      L.   M.   bmse000050   1    
     23   E.   Sequeira     E.   ?    bmse000050   1    
     24   S.   Sherry       S.   T.   bmse000050   1    
     25   K.   Sirotkin     K.   ?    bmse000050   1    
     26   A.   Souvorov     A.   ?    bmse000050   1    
     27   G.   Starchenko   G.   ?    bmse000050   1    
     28   T.   Suzek        T.   O.   bmse000050   1    
     29   R.   Tatusov      R.   ?    bmse000050   1    
     30   T.   Tatusova     T.   A.   bmse000050   1    
     31   L.   Bagner       L.   ?    bmse000050   1    
     32   E.   Yaschenko    E.   ?    bmse000050   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000050
   _Assembly.ID                    1
   _Assembly.Name                  L-Tryptophan
   _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_tryptophan   1   $L_tryptophan   yes   native   no   no   bmse000050   1    

   stop_

save_

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

save_L_tryptophan
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     L_tryptophan
   _Entity.Entry_ID                         bmse000050
   _Entity.ID                               1
   _Entity.Name                             L-tryptophan
   _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   bmse000050   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      bmse000050
   _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_tryptophan   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000050   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      bmse000050
   _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_tryptophan   'chemical synthesis'   bmse000050   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                     bmse000050
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         L-Tryptophan
   _Chem_comp.Type                         non-polymer
   _Chem_comp.InChI_code                   InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     yes
   _Chem_comp.Formula                      'C11 H12 N2 O2'
   _Chem_comp.Formula_weight               204.2251800000
   _Chem_comp.Formula_mono_iso_wt_nat      204.08987764
   _Chem_comp.Formula_mono_iso_wt_13C      215.126780856
   _Chem_comp.Formula_mono_iso_wt_15N      206.083947426
   _Chem_comp.Formula_mono_iso_wt_13C_15N  217.120850642
   _Chem_comp.Image_file_name              bmse000050.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000050.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

     '(S)-alpha-Amino-1H-indole-3-propanoic acid'        synonym   bmse000050   1    
     Trofan                                              synonym   bmse000050   1    
     1H-Indole-3-alanine                                 synonym   bmse000050   1    
     "alpha'-Amino-3-indolepropionic acid"               synonym   bmse000050   1    
     '(S)-alpha-Amino-beta-(3-indolyl)-propionic acid'   synonym   bmse000050   1    
     L-Trp                                               synonym   bmse000050   1    
     L-Tryptophan                                        synonym   bmse000050   1    
     (L)-TRYPTOPHAN                                      synonym   bmse000050   1    
     'Triptofano [Spanish]'                              synonym   bmse000050   1    
     (S)-Tryptophan                                      synonym   bmse000050   1    
     'Tryptophanum [Latin]'                              synonym   bmse000050   1    
     1-beta-3-Indolylalanine                             synonym   bmse000050   1    
     L-Tryptofan                                         synonym   bmse000050   1    
     Tryptacin                                           synonym   bmse000050   1    
     3-Indol-3-ylalanine                                 synonym   bmse000050   1    
     Optimax                                             synonym   bmse000050   1    
     Kalma                                               synonym   bmse000050   1    
     L-beta-3-Indolylalanine                             synonym   bmse000050   1    
     L-Tryptophane                                       synonym   bmse000050   1    
     'tryptophan (H-3)'                                  synonym   bmse000050   1    
     'Tryptophane [French]'                              synonym   bmse000050   1    
     'L-alpha-Aminoindole-3-propionic acid'              synonym   bmse000050   1    
     1beta-3-Indolylalanine                              synonym   bmse000050   1    
     'Tryptophan, L-'                                    synonym   bmse000050   1    
     Tryptophan                                          synonym   bmse000050   1    
     Tryptophane                                         synonym   bmse000050   1    
     Indole-3-alanine                                    synonym   bmse000050   1    
     '1H-Indole-3-propanoic acid, alpha-amino-, (S)-'    synonym   bmse000050   1    
     '1H-Indole-3-alanine, (S)-'                         synonym   bmse000050   1    
     Pacitron                                            synonym   bmse000050   1    
     '(S)-alpha-Aminoindole-3-propionic acid'            synonym   bmse000050   1    
     'Propionic acid, 2-amino-3-indol-3-yl-'             synonym   bmse000050   1    
     'alpha-Amino-3-indolepropionic acid, L-'            synonym   bmse000050   1    
     'Tryptophan (VAN)'                                  synonym   bmse000050   1    
     TRP                                                 synonym   bmse000050   1    
     'Indole-3-propionic acid, alpha-amino-'             synonym   bmse000050   1    
     'L-Alanine, 3-(1H-indol-3-yl)-'                     synonym   bmse000050   1    
     '2-Amino-3-indolylpropanoic acid'                   synonym   bmse000050   1    
     '1H-Indole-3-alanine (VAN)'                         synonym   bmse000050   1    
     Ardeytropin                                         synonym   bmse000050   1    
     'Alanine, 3-indol-3-yl-'                            synonym   bmse000050   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/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
;
INCHI   na       na      bmse000050   1    
     InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1    INCHI   ALATIS   3.003   bmse000050   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-(1H-indol-3-yl)propanoic acid'   IUPAC               bmse000050   1    
     '(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid'   IUPAC_TRADITIONAL   bmse000050   1    
     '(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid'   IUPAC_CAS           bmse000050   1    
     '(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid'   IUPAC_OPENEYE       bmse000050   1    
     '(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid'   IUPAC_SYSTEMATIC    bmse000050   1    

   stop_

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

     isomeric    C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N   bmse000050   1    
     canonical   C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N        bmse000050   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   2.0000   -0.6567   1    bmse000050   1    
     C2    C   2.0000   -1.6567   2    bmse000050   1    
     C3    C   2.8660   -0.1567   3    bmse000050   1    
     C4    C   2.8660   -2.1567   4    bmse000050   1    
     C6    C   5.2619   -1.1567   5    bmse000050   1    
     C5    C   4.9889   0.5985    6    bmse000050   1    
     C8    C   3.7321   -0.6567   7    bmse000050   1    
     C10   C   3.7321   -1.6567   8    bmse000050   1    
     C7    C   4.6783   -0.3520   9    bmse000050   1    
     C9    C   5.9674   0.8047    10   bmse000050   1    
     C11   C   6.2781   1.7553    11   bmse000050   1    
     N12   N   6.6353   0.0604    12   bmse000050   1    
     N13   N   4.6783   -1.9615   13   bmse000050   1    
     O14   O   7.2566   1.9615    14   bmse000050   1    
     O15   O   5.6103   2.4996    15   bmse000050   1    
     H16   H   1.4631   -0.3467   16   bmse000050   1    
     H17   H   1.4631   -1.9667   17   bmse000050   1    
     H18   H   2.8660   0.4633    18   bmse000050   1    
     H19   H   2.8660   -2.7767   19   bmse000050   1    
     H22   H   5.8819   -1.1567   20   bmse000050   1    
     H20   H   4.9684   1.2182    21   bmse000050   1    
     H21   H   4.3751   0.6859    22   bmse000050   1    
     H23   H   5.7748   0.2154    23   bmse000050   1    
     H24   H   7.2420   0.1883    24   bmse000050   1    
     H25   H   6.4427   -0.5289   25   bmse000050   1    
     H26   H   4.8709   -2.5508   26   bmse000050   1    
     H27   H   7.4492   2.5508    27   bmse000050   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     bmse000050   1    
     C2    C2    BMRB     bmse000050   1    
     C3    C3    BMRB     bmse000050   1    
     C4    C4    BMRB     bmse000050   1    
     C6    C5    BMRB     bmse000050   1    
     C5    C6    BMRB     bmse000050   1    
     C8    C7    BMRB     bmse000050   1    
     C10   C8    BMRB     bmse000050   1    
     C7    C9    BMRB     bmse000050   1    
     C9    C10   BMRB     bmse000050   1    
     C11   C11   BMRB     bmse000050   1    
     N12   N12   BMRB     bmse000050   1    
     N13   N13   BMRB     bmse000050   1    
     O14   O14   BMRB     bmse000050   1    
     O15   O15   BMRB     bmse000050   1    
     H16   H16   BMRB     bmse000050   1    
     H17   H17   BMRB     bmse000050   1    
     H18   H18   BMRB     bmse000050   1    
     H19   H19   BMRB     bmse000050   1    
     H22   H20   BMRB     bmse000050   1    
     H20   H21   BMRB     bmse000050   1    
     H21   H22   BMRB     bmse000050   1    
     H23   H23   BMRB     bmse000050   1    
     H24   H24   BMRB     bmse000050   1    
     H25   H25   BMRB     bmse000050   1    
     H26   H26   BMRB     bmse000050   1    
     H27   H27   BMRB     bmse000050   1    
     C1    C1    ALATIS   bmse000050   1    
     C2    C2    ALATIS   bmse000050   1    
     C3    C3    ALATIS   bmse000050   1    
     C4    C4    ALATIS   bmse000050   1    
     C6    C6    ALATIS   bmse000050   1    
     C5    C5    ALATIS   bmse000050   1    
     C8    C8    ALATIS   bmse000050   1    
     C10   C10   ALATIS   bmse000050   1    
     C7    C7    ALATIS   bmse000050   1    
     C9    C9    ALATIS   bmse000050   1    
     C11   C11   ALATIS   bmse000050   1    
     N12   N12   ALATIS   bmse000050   1    
     N13   N13   ALATIS   bmse000050   1    
     O14   O14   ALATIS   bmse000050   1    
     O15   O15   ALATIS   bmse000050   1    
     H16   H16   ALATIS   bmse000050   1    
     H17   H17   ALATIS   bmse000050   1    
     H18   H18   ALATIS   bmse000050   1    
     H19   H19   ALATIS   bmse000050   1    
     H22   H22   ALATIS   bmse000050   1    
     H20   H20   ALATIS   bmse000050   1    
     H21   H21   ALATIS   bmse000050   1    
     H23   H23   ALATIS   bmse000050   1    
     H24   H24   ALATIS   bmse000050   1    
     H25   H25   ALATIS   bmse000050   1    
     H26   H26   ALATIS   bmse000050   1    
     H27   H27   ALATIS   bmse000050   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    bmse000050   1    
     2    covalent   SING   C1    C3    bmse000050   1    
     3    covalent   SING   C1    H16   bmse000050   1    
     4    covalent   SING   C2    C4    bmse000050   1    
     5    covalent   SING   C2    H17   bmse000050   1    
     6    covalent   DOUB   C3    C8    bmse000050   1    
     7    covalent   SING   C3    H18   bmse000050   1    
     8    covalent   DOUB   C4    C10   bmse000050   1    
     9    covalent   SING   C4    H19   bmse000050   1    
     10   covalent   DOUB   C6    C7    bmse000050   1    
     11   covalent   SING   C6    N13   bmse000050   1    
     12   covalent   SING   C6    H22   bmse000050   1    
     13   covalent   SING   C5    C7    bmse000050   1    
     14   covalent   SING   C5    C9    bmse000050   1    
     15   covalent   SING   C5    H20   bmse000050   1    
     16   covalent   SING   C5    H21   bmse000050   1    
     17   covalent   SING   C8    C10   bmse000050   1    
     18   covalent   SING   C8    C7    bmse000050   1    
     19   covalent   SING   C10   N13   bmse000050   1    
     20   covalent   SING   C9    C11   bmse000050   1    
     21   covalent   SING   C9    N12   bmse000050   1    
     22   covalent   SING   C9    H23   bmse000050   1    
     23   covalent   SING   C11   O14   bmse000050   1    
     24   covalent   DOUB   C11   O15   bmse000050   1    
     25   covalent   SING   N12   H24   bmse000050   1    
     26   covalent   SING   N12   H25   bmse000050   1    
     27   covalent   SING   N13   H26   bmse000050   1    
     28   covalent   SING   O14   H27   bmse000050   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          85164898     sid                    L-Tryptophan   'matching entry'   bmse000050   1    
     no   PubChem          149244       sid                    L-Tryptophan   'matching entry'   bmse000050   1    
     no   PubChem          6305         cid                    L-Tryptophan   'matching entry'   bmse000050   1    
     no   PubChem          3378         sid                    L-Tryptophan   'matching entry'   bmse000050   1    
     no   KEGG             C00078       'compound ID'          L-Tryptophan   'matching entry'   bmse000050   1    
     no   'CAS Registry'   6912-86-3    'registry number'      L-Tryptophan   'matching entry'   bmse000050   1    
     no   'CAS Registry'   73-22-3      'registry number'      L-Tryptophan   'matching entry'   bmse000050   1    
     no   'CAS Registry'   80206-30-0   'registry number'      L-Tryptophan   'matching entry'   bmse000050   1    
     no   CHEBI            16828        ?                      L-Tryptophan   'matching entry'   bmse000050   1    
     no   NSC              13119        ?                      L-Tryptophan   'matching entry'   bmse000050   1    
     no   CCRIS            617          ?                      L-Tryptophan   'matching entry'   bmse000050   1    
     no   EINECS           200-795-6    ?                      L-Tryptophan   'matching entry'   bmse000050   1    
     no   HSDB             4142         ?                      L-Tryptophan   'matching entry'   bmse000050   1    
     no   PDB              LTR          'Chemical Component'   L-Tryptophan   'matching entry'   bmse000050   1    
     no   PDB              TRP          'Chemical Component'   L-Tryptophan   'matching entry'   bmse000050   1    
     no   PDB              TRP_LFOH     'Chemical Component'   L-Tryptophan   'matching entry'   bmse000050   1    
     no   PDB              TRP_LFZW     'Chemical Component'   L-Tryptophan   'matching entry'   bmse000050   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   bmse000050   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000050
   _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-Tryptophan         'natural abundance'   1   $L_tryptophan   Solute      saturated   mM   sigma   L-Tryptophan   bmse000050   1    
     2   D2O                  ?                     ?   ?               Solvent     100         %    ?       ?              bmse000050   1    
     3   'sodium phosphate'   ?                     ?   ?               Buffer      50          mM   ?       ?              bmse000050   1    
     4   'sodium azide'       ?                     ?   ?               Cytocide    500         uM   ?       ?              bmse000050   1    
     5   DSS                  ?                     ?   ?               Reference   500         uM   ?       ?              bmse000050   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      bmse000050
   _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   bmse000050   1    
     temperature   298   K    bmse000050   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000050
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000050   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000050   1    
     Processing        bmse000050   1    
     'Data analysis'   bmse000050   1    
     'Peak picking'    bmse000050   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        bmse000050
   _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      bmse000050
   _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   bmse000050   1    
     2   '2D [1H,1H]-TOCSY'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000050   1    
     3   '1D 13C'                      yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000050   1    
     4   '1D DEPT90'                   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000050   1    
     5   '1D DEPT135'                  yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000050   1    
     6   '2D [1H,13C]-HSQC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000050   1    
     7   '2D [1H,13C]-HMBC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000050   1    
     8   '2D [1H,1H]-COSY'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000050   1    
     9   '2D [1H,13C]-HSQC SW small'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000050   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/set01/                      'NMR experiment directory'   bmse000050   1    
     1   00.png   image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000050   1    
     1   01.png   image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000050   1    
     1   02.png   image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000050   1    
     2   2        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000050   1    
     2   00.png   image/png        nmr/set01/spectra/HH_TOCSY      'Spectral image'             bmse000050   1    
     2   01.png   image/png        nmr/set01/spectra/HH_TOCSY      'Spectral image'             bmse000050   1    
     2   02.png   image/png        nmr/set01/spectra/HH_TOCSY      'Spectral image'             bmse000050   1    
     3   3        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000050   1    
     3   00.png   image/png        nmr/set01/spectra/13C           'Spectral image'             bmse000050   1    
     3   01.png   image/png        nmr/set01/spectra/13C           'Spectral image'             bmse000050   1    
     4   4        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000050   1    
     4   00.png   image/png        nmr/set01/spectra/DEPT_90       'Spectral image'             bmse000050   1    
     4   01.png   image/png        nmr/set01/spectra/DEPT_90       'Spectral image'             bmse000050   1    
     5   5        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000050   1    
     5   00.png   image/png        nmr/set01/spectra/DEPT_135      'Spectral image'             bmse000050   1    
     5   01.png   image/png        nmr/set01/spectra/DEPT_135      'Spectral image'             bmse000050   1    
     6   6        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000050   1    
     6   00.png   image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse000050   1    
     6   01.png   image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse000050   1    
     6   02.png   image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse000050   1    
     7   7        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000050   1    
     7   00.png   image/png        nmr/set01/spectra/1H_13C_HMBC   'Spectral image'             bmse000050   1    
     7   01.png   image/png        nmr/set01/spectra/1H_13C_HMBC   'Spectral image'             bmse000050   1    
     7   02.png   image/png        nmr/set01/spectra/1H_13C_HMBC   'Spectral image'             bmse000050   1    
     8   8        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000050   1    
     8   00.png   image/png        nmr/set01/spectra/HH_COSY       'Spectral image'             bmse000050   1    
     8   01.png   image/png        nmr/set01/spectra/HH_COSY       'Spectral image'             bmse000050   1    
     8   02.png   image/png        nmr/set01/spectra/HH_COSY       'Spectral image'             bmse000050   1    
     9   9        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000050   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      bmse000050
   _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   bmse000050   1    
     C   13   DSS   'methyl carbons'   ppm   0.00   internal   direct   1.000000000   bmse000050   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                     bmse000050
   _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   bmse000050   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000050   1    
     3   '1D 13C'             1   $sample_1   bmse000050   1    
     4   '1D DEPT90'          1   $sample_1   bmse000050   1    
     5   '1D DEPT135'         1   $sample_1   bmse000050   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000050   1    
     7   '2D [1H,13C]-HMBC'   1   $sample_1   bmse000050   1    
     8   '2D [1H,1H]-COSY'    1   $sample_1   bmse000050   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   bmse000050   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   124.871   1   C1    bmse000050   1    
     2    1   1   1   C2    C   13   122.200   1   C2    bmse000050   1    
     3    1   1   1   C3    C   13   121.196   1   C3    bmse000050   1    
     4    1   1   1   C4    C   13   114.700   1   C4    bmse000050   1    
     5    1   1   1   C6    C   13   127.797   1   C5    bmse000050   1    
     6    1   1   1   C5    C   13   29.152    1   C6    bmse000050   1    
     7    1   1   1   C8    C   13   129.377   1   C7    bmse000050   1    
     8    1   1   1   C10   C   13   139.075   1   C8    bmse000050   1    
     9    1   1   1   C7    C   13   110.188   1   C9    bmse000050   1    
     10   1   1   1   C9    C   13   57.764    1   C10   bmse000050   1    
     11   1   1   1   C11   C   13   177.332   1   C11   bmse000050   1    
     12   1   1   1   H16   H   1    7.281     4   H16   bmse000050   1    
     13   1   1   1   H17   H   1    7.190     1   H17   bmse000050   1    
     14   1   1   1   H18   H   1    7.721     1   H18   bmse000050   1    
     15   1   1   1   H19   H   1    7.529     1   H19   bmse000050   1    
     16   1   1   1   H22   H   1    7.281     4   H20   bmse000050   1    
     17   1   1   1   H20   H   1    3.471     2   H21   bmse000050   1    
     18   1   1   1   H20   H   1    3.292     2   H21   bmse000050   1    
     19   1   1   1   H21   H   1    3.471     2   H22   bmse000050   1    
     20   1   1   1   H21   H   1    3.292     2   H22   bmse000050   1    
     21   1   1   1   H23   H   1    4.036     1   H23   bmse000050   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   12   bmse000050   1    
     1   16   bmse000050   1    
     2   17   bmse000050   1    
     2   19   bmse000050   1    
     3   18   bmse000050   1    
     3   20   bmse000050   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                       bmse000050
   _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'   6493.50649350649   bmse000050   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   bmse000050   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000050   1    
     2   bmse000050   1    
     3   bmse000050   1    
     4   bmse000050   1    
     5   bmse000050   1    
     6   bmse000050   1    
     7   bmse000050   1    

   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   1     0.5   integration   bmse000050   1    
     2   1     0.5   integration   bmse000050   1    
     3   1.7   ?     integration   bmse000050   1    
     4   1     0.5   integration   bmse000050   1    
     5   1     0.5   integration   bmse000050   1    
     6   1     0.5   integration   bmse000050   1    
     7   1     0.5   integration   bmse000050   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   7.721   d    bmse000050   1    
     2   1   7.529   d    bmse000050   1    
     3   1   7.281   m    bmse000050   1    
     4   1   7.190   t    bmse000050   1    
     5   1   4.036   m    bmse000050   1    
     6   1   3.471   dd   bmse000050   1    
     7   1   3.292   dd   bmse000050   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_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   7.721   1   1   1   1   H18   bmse000050   1    
     2   1   7.529   1   1   1   1   H19   bmse000050   1    
     3   1   7.281   1   1   1   1   H16   bmse000050   1    
     3   1   7.281   1   1   1   1   H22   bmse000050   1    
     4   1   7.190   1   1   1   1   H17   bmse000050   1    
     5   1   4.036   1   1   1   1   H23   bmse000050   1    
     6   1   3.471   1   1   1   1   H20   bmse000050   1    
     6   1   3.471   1   1   1   1   H21   bmse000050   1    
     7   1   3.292   1   1   1   1   H20   bmse000050   1    
     7   1   3.292   1   1   1   1   H21   bmse000050   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000050   1    
     2    bmse000050   1    
     3    bmse000050   1    
     4    bmse000050   1    
     5    bmse000050   1    
     6    bmse000050   1    
     7    bmse000050   1    
     8    bmse000050   1    
     9    bmse000050   1    
     10   bmse000050   1    
     11   bmse000050   1    
     12   bmse000050   1    
     13   bmse000050   1    
     14   bmse000050   1    
     15   bmse000050   1    
     16   bmse000050   1    
     17   bmse000050   1    
     18   bmse000050   1    
     19   bmse000050   1    
     20   bmse000050   1    
     21   bmse000050   1    
     22   bmse000050   1    
     23   bmse000050   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    11.108   Height   bmse000050   1    
     2    11.758   Height   bmse000050   1    
     3    8.342    Height   bmse000050   1    
     4    9.738    Height   bmse000050   1    
     5    16.310   Height   bmse000050   1    
     6    5.733    Height   bmse000050   1    
     7    11.042   Height   bmse000050   1    
     8    6.688    Height   bmse000050   1    
     9    7.906    Height   bmse000050   1    
     10   11.832   Height   bmse000050   1    
     11   5.310    Height   bmse000050   1    
     12   6.584    Height   bmse000050   1    
     13   7.974    Height   bmse000050   1    
     14   8.417    Height   bmse000050   1    
     15   7.255    Height   bmse000050   1    
     16   6.479    Height   bmse000050   1    
     17   6.563    Height   bmse000050   1    
     18   9.340    Height   bmse000050   1    
     19   8.910    Height   bmse000050   1    
     20   9.374    Height   bmse000050   1    
     21   9.124    Height   bmse000050   1    
     22   6.841    Height   bmse000050   1    
     23   6.492    Height   bmse000050   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   7.729   bmse000050   1    
     2    1   7.713   bmse000050   1    
     3    1   7.535   bmse000050   1    
     4    1   7.520   bmse000050   1    
     5    1   7.303   bmse000050   1    
     6    1   7.287   bmse000050   1    
     7    1   7.273   bmse000050   1    
     8    1   7.257   bmse000050   1    
     9    1   7.203   bmse000050   1    
     10   1   7.188   bmse000050   1    
     11   1   7.174   bmse000050   1    
     12   1   4.047   bmse000050   1    
     13   1   4.038   bmse000050   1    
     14   1   4.032   bmse000050   1    
     15   1   4.023   bmse000050   1    
     16   1   3.491   bmse000050   1    
     17   1   3.481   bmse000050   1    
     18   1   3.460   bmse000050   1    
     19   1   3.451   bmse000050   1    
     20   1   3.315   bmse000050   1    
     21   1   3.299   bmse000050   1    
     22   1   3.284   bmse000050   1    
     23   1   3.268   bmse000050   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                       bmse000050
   _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'   29761.9047619048   bmse000050   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   bmse000050   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000050   2    
     2    bmse000050   2    
     3    bmse000050   2    
     4    bmse000050   2    
     5    bmse000050   2    
     6    bmse000050   2    
     7    bmse000050   2    
     8    bmse000050   2    
     9    bmse000050   2    
     10   bmse000050   2    
     11   bmse000050   2    

   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   177.332   bmse000050   2    
     2    1   139.075   bmse000050   2    
     3    1   129.377   bmse000050   2    
     4    1   127.797   bmse000050   2    
     5    1   124.871   bmse000050   2    
     6    1   122.200   bmse000050   2    
     7    1   121.196   bmse000050   2    
     8    1   114.700   bmse000050   2    
     9    1   110.188   bmse000050   2    
     10   1   57.764    bmse000050   2    
     11   1   29.152    bmse000050   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_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   177.332   1   1   1   1   C11   bmse000050   2    
     2    1   139.075   1   1   1   1   C10   bmse000050   2    
     3    1   129.377   1   1   1   1   C8    bmse000050   2    
     4    1   127.797   1   1   1   1   C6    bmse000050   2    
     5    1   124.871   1   1   1   1   C1    bmse000050   2    
     6    1   122.200   1   1   1   1   C2    bmse000050   2    
     7    1   121.196   1   1   1   1   C3    bmse000050   2    
     8    1   114.700   1   1   1   1   C4    bmse000050   2    
     9    1   110.188   1   1   1   1   C7    bmse000050   2    
     10   1   57.764    1   1   1   1   C9    bmse000050   2    
     11   1   29.152    1   1   1   1   C5    bmse000050   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000050   2    
     2    bmse000050   2    
     3    bmse000050   2    
     4    bmse000050   2    
     5    bmse000050   2    
     6    bmse000050   2    
     7    bmse000050   2    
     8    bmse000050   2    
     9    bmse000050   2    
     10   bmse000050   2    
     11   bmse000050   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    39.734   Height   bmse000050   2    
     2    34.488   Height   bmse000050   2    
     3    35.384   Height   bmse000050   2    
     4    52.859   Height   bmse000050   2    
     5    53.250   Height   bmse000050   2    
     6    71.036   Height   bmse000050   2    
     7    73.261   Height   bmse000050   2    
     8    73.380   Height   bmse000050   2    
     9    36.868   Height   bmse000050   2    
     10   60.109   Height   bmse000050   2    
     11   75.655   Height   bmse000050   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   177.356   bmse000050   2    
     2    1   139.097   bmse000050   2    
     3    1   129.398   bmse000050   2    
     4    1   127.811   bmse000050   2    
     5    1   124.891   bmse000050   2    
     6    1   122.220   bmse000050   2    
     7    1   121.218   bmse000050   2    
     8    1   114.720   bmse000050   2    
     9    1   110.207   bmse000050   2    
     10   1   57.776    bmse000050   2    
     11   1   29.170    bmse000050   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                       bmse000050
   _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'   29761.9047619048   bmse000050   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   bmse000050   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000050   3    
     2   bmse000050   3    
     3   bmse000050   3    
     4   bmse000050   3    
     5   bmse000050   3    
     6   bmse000050   3    

   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   127.797   bmse000050   3    
     2   1   124.870   bmse000050   3    
     3   1   122.197   bmse000050   3    
     4   1   121.197   bmse000050   3    
     5   1   114.701   bmse000050   3    
     6   1   57.763    bmse000050   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   127.797   1   1   1   1   C6   bmse000050   3    
     2   1   124.870   1   1   1   1   C1   bmse000050   3    
     3   1   122.197   1   1   1   1   C2   bmse000050   3    
     4   1   121.197   1   1   1   1   C3   bmse000050   3    
     5   1   114.701   1   1   1   1   C4   bmse000050   3    
     6   1   57.763    1   1   1   1   C9   bmse000050   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                       bmse000050
   _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'   29761.9047619048   bmse000050   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   bmse000050   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000050   4    
     2   bmse000050   4    
     3   bmse000050   4    
     4   bmse000050   4    
     5   bmse000050   4    
     6   bmse000050   4    
     7   bmse000050   4    

   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   127.801   positive   bmse000050   4    
     2   1   124.874   positive   bmse000050   4    
     3   1   122.201   positive   bmse000050   4    
     4   1   121.203   positive   bmse000050   4    
     5   1   114.706   positive   bmse000050   4    
     6   1   57.768    positive   bmse000050   4    
     7   1   29.158    negative   bmse000050   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   127.801   1   1   1   1   C6   bmse000050   4    
     2   1   124.874   1   1   1   1   C1   bmse000050   4    
     3   1   122.201   1   1   1   1   C2   bmse000050   4    
     4   1   121.203   1   1   1   1   C3   bmse000050   4    
     5   1   114.706   1   1   1   1   C4   bmse000050   4    
     6   1   57.768    1   1   1   1   C9   bmse000050   4    
     7   1   29.158    1   1   1   1   C5   bmse000050   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                       bmse000050
   _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'   6493.50649350649   bmse000050   5    
     2   C   13   'Full C'   18854.049891114    bmse000050   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   bmse000050   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000050   5    
     2    bmse000050   5    
     3    bmse000050   5    
     4    bmse000050   5    
     5    bmse000050   5    
     6    bmse000050   5    
     7    bmse000050   5    
     8    bmse000050   5    
     9    bmse000050   5    
     10   bmse000050   5    
     11   bmse000050   5    
     12   bmse000050   5    
     13   bmse000050   5    

   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   7.303     1JCH   bmse000050   5    
     1    2   127.765   1JCH   bmse000050   5    
     2    1   7.275     1JCH   bmse000050   5    
     2    2   124.787   1JCH   bmse000050   5    
     3    1   7.190     1JCH   bmse000050   5    
     3    2   122.116   1JCH   bmse000050   5    
     4    1   7.722     1JCH   bmse000050   5    
     4    2   121.194   1JCH   bmse000050   5    
     5    1   7.530     1JCH   bmse000050   5    
     5    2   114.660   1JCH   bmse000050   5    
     6    1   4.038     1JCH   bmse000050   5    
     6    2   57.727    1JCH   bmse000050   5    
     7    1   3.465     1JCH   bmse000050   5    
     7    2   29.163    1JCH   bmse000050   5    
     8    1   3.300     1JCH   bmse000050   5    
     8    2   29.155    1JCH   bmse000050   5    
     9    1   4.029     LR     bmse000050   5    
     9    2   29.155    LR     bmse000050   5    
     10   1   7.269     LR     bmse000050   5    
     10   2   114.518   LR     bmse000050   5    
     11   1   7.531     LR     bmse000050   5    
     11   2   124.798   LR     bmse000050   5    
     12   1   7.273     LR     bmse000050   5    
     12   2   122.108   LR     bmse000050   5    
     13   1   7.193     LR     bmse000050   5    
     13   2   124.789   LR     bmse000050   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   7.303     1   1   1   1   H22   bmse000050   5    
     1    2   127.765   1   1   1   1   C6    bmse000050   5    
     2    1   7.275     1   1   1   1   H16   bmse000050   5    
     2    2   124.787   1   1   1   1   C1    bmse000050   5    
     3    1   7.190     1   1   1   1   H17   bmse000050   5    
     3    2   122.116   1   1   1   1   C2    bmse000050   5    
     4    1   7.722     1   1   1   1   H18   bmse000050   5    
     4    2   121.194   1   1   1   1   C3    bmse000050   5    
     5    1   7.530     1   1   1   1   H19   bmse000050   5    
     5    2   114.660   1   1   1   1   C4    bmse000050   5    
     6    1   4.038     1   1   1   1   H23   bmse000050   5    
     6    2   57.727    1   1   1   1   C9    bmse000050   5    
     7    1   3.465     1   1   1   1   H20   bmse000050   5    
     7    1   3.465     1   1   1   1   H21   bmse000050   5    
     7    2   29.163    1   1   1   1   C5    bmse000050   5    
     8    1   3.300     1   1   1   1   H20   bmse000050   5    
     8    1   3.300     1   1   1   1   H21   bmse000050   5    
     8    2   29.155    1   1   1   1   C5    bmse000050   5    
     9    1   4.029     1   1   1   1   H23   bmse000050   5    
     9    2   29.155    1   1   1   1   C5    bmse000050   5    
     10   1   7.269     1   1   1   1   H16   bmse000050   5    
     10   2   114.518   1   1   1   1   C4    bmse000050   5    
     11   1   7.531     1   1   1   1   H19   bmse000050   5    
     11   2   124.798   1   1   1   1   C1    bmse000050   5    
     12   1   7.273     1   1   1   1   H16   bmse000050   5    
     12   2   122.108   1   1   1   1   C2    bmse000050   5    
     13   1   7.193     1   1   1   1   H17   bmse000050   5    
     13   2   124.789   1   1   1   1   C1    bmse000050   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                       bmse000050
   _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'   6493.50649350649   bmse000050   6    
     2   C   13   'Full C'   29664.5950108848   bmse000050   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   bmse000050   6    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000050   6    
     2   bmse000050   6    
     3   bmse000050   6    
     4   bmse000050   6    
     5   bmse000050   6    
     6   bmse000050   6    
     7   bmse000050   6    

   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   7.721     LR   bmse000050   6    
     1   2   110.318   LR   bmse000050   6    
     2   1   7.304     LR   bmse000050   6    
     2   2   110.179   LR   bmse000050   6    
     3   1   4.034     LR   bmse000050   6    
     3   2   110.199   LR   bmse000050   6    
     4   1   3.474     LR   bmse000050   6    
     4   2   110.193   LR   bmse000050   6    
     5   1   3.300     LR   bmse000050   6    
     5   2   110.171   LR   bmse000050   6    
     6   1   3.298     LR   bmse000050   6    
     6   2   127.817   LR   bmse000050   6    
     7   1   3.298     LR   bmse000050   6    
     7   2   129.237   LR   bmse000050   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   7.721     1   1   1   1   H18   bmse000050   6    
     1   2   110.318   1   1   1   1   C7    bmse000050   6    
     2   1   7.304     1   1   1   1   H22   bmse000050   6    
     2   2   110.179   1   1   1   1   C7    bmse000050   6    
     3   1   4.034     1   1   1   1   H23   bmse000050   6    
     3   2   110.199   1   1   1   1   C7    bmse000050   6    
     4   1   3.474     1   1   1   1   H20   bmse000050   6    
     4   1   3.474     1   1   1   1   H21   bmse000050   6    
     4   2   110.193   1   1   1   1   C7    bmse000050   6    
     5   1   3.300     1   1   1   1   H20   bmse000050   6    
     5   1   3.300     1   1   1   1   H21   bmse000050   6    
     5   2   110.171   1   1   1   1   C7    bmse000050   6    
     6   1   3.298     1   1   1   1   H20   bmse000050   6    
     6   1   3.298     1   1   1   1   H21   bmse000050   6    
     6   2   127.817   1   1   1   1   C6    bmse000050   6    
     7   1   3.298     1   1   1   1   H20   bmse000050   6    
     7   1   3.298     1   1   1   1   H21   bmse000050   6    
     7   2   129.237   1   1   1   1   C8    bmse000050   6    

   stop_

save_
