data_bmse000776

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000776
   _Entry.Title                         L_anserine
   _Entry.Version_type                  update
   _Entry.Submission_date               2010-09-15
   _Entry.Accession_date                2010-09-15
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2010-09-15
   _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/BMSE000776
   _Entry.BMRB_internal_directory_name  L_anserine

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

     1   Francisca   Jofre      ?    bmse000776    
     2   Mark        Anderson   E.   bmse000776    
     3   John        Markley    L.   bmse000776    
     4   Ravi        Rapolu     ?    bmse000776    

   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   bmse000776    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000776    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   10   bmse000776    
     '1H chemical shifts'    14   bmse000776    

   stop_

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

     1    2010-09-15   2010-09-15   original   BMRB     'Original spectra from MMC'                                                            bmse000776    
     2    2010-10-08   2010-09-15   update     BMRB     'Removed empty loops for database compliance'                                          bmse000776    
     3    2010-10-12   2010-09-15   update     BMRB     'Corrected C Atom_group in chem shift reference'                                       bmse000776    
     4    2010-11-16   2010-09-15   update     BMRB     'Updated chem comp Paramagnetic and Aromatic'                                          bmse000776    
     5    2010-12-08   2010-09-15   update     Author   'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre'            bmse000776    
     6    2011-01-31   2010-09-15   update     BMRB     'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C'                               bmse000776    
     7    2011-04-04   2010-09-15   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000776    
     8    2011-09-09   2010-09-15   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000776    
     9    2011-12-14   2010-09-15   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000776    
     10   2012-07-24   2010-09-15   update     BMRB     'Fixed potential erros in assigned chemical shifts'                                    bmse000776    
     11   2012-09-13   2010-09-15   update     BMRB     'Added PubChem SID 111677901 to database loop'                                         bmse000776    
     12   2012-10-17   2010-09-15   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000776    
     13   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000776    
     14   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000776    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000776
   _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.   bmse000776   1    
     2    T.   Barrett      T.   ?    bmse000776   1    
     3    D.   Benson       D.   A.   bmse000776   1    
     4    S.   Bryant       S.   H.   bmse000776   1    
     5    K.   Canese       K.   ?    bmse000776   1    
     6    V.   Chetvenin    V.   ?    bmse000776   1    
     7    D.   Church       D.   M.   bmse000776   1    
     8    M.   DiCuccio     M.   ?    bmse000776   1    
     9    R.   Edgar        R.   ?    bmse000776   1    
     10   S.   Federhen     S.   ?    bmse000776   1    
     11   L.   Geer         L.   Y.   bmse000776   1    
     12   W.   Helmberg     W.   ?    bmse000776   1    
     13   Y.   Kapustin     Y.   ?    bmse000776   1    
     14   D.   Kenton       D.   L.   bmse000776   1    
     15   O.   Khovayko     O.   ?    bmse000776   1    
     16   D.   Lipman       D.   J.   bmse000776   1    
     17   T.   Madden       T.   L.   bmse000776   1    
     18   D.   Maglott      D.   R.   bmse000776   1    
     19   J.   Ostell       J.   ?    bmse000776   1    
     20   K.   Pruitt       K.   D.   bmse000776   1    
     21   G.   Schuler      G.   D.   bmse000776   1    
     22   L.   Schriml      L.   M.   bmse000776   1    
     23   E.   Sequeira     E.   ?    bmse000776   1    
     24   S.   Sherry       S.   T.   bmse000776   1    
     25   K.   Sirotkin     K.   ?    bmse000776   1    
     26   A.   Souvorov     A.   ?    bmse000776   1    
     27   G.   Starchenko   G.   ?    bmse000776   1    
     28   T.   Suzek        T.   O.   bmse000776   1    
     29   R.   Tatusov      R.   ?    bmse000776   1    
     30   T.   Tatusova     T.   A.   bmse000776   1    
     31   L.   Bagner       L.   ?    bmse000776   1    
     32   E.   Yaschenko    E.   ?    bmse000776   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000776
   _Assembly.ID                    1
   _Assembly.Name                  L-Anserine
   _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-Anserine   1   $L-Anserine   yes   native   no   no   bmse000776   1    

   stop_

save_

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

save_L-Anserine
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     L-Anserine
   _Entity.Entry_ID                         bmse000776
   _Entity.ID                               1
   _Entity.Name                             L-Anserine
   _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   bmse000776   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      bmse000776
   _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-Anserine   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000776   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      bmse000776
   _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-Anserine   'chemical synthesis'   bmse000776   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                         bmse000776
   _Chem_comp.ID                               1
   _Chem_comp.Provenance                       PubChem
   _Chem_comp.Name                             L-Anserine
   _Chem_comp.Type                             non-polymer
   _Chem_comp.BMRB_code                        bmse000776
   _Chem_comp.InChI_code                       InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
   _Chem_comp.Paramagnetic                     no
   _Chem_comp.Aromatic                         yes
   _Chem_comp.Formula                          'C10 H16 N4 O3'
   _Chem_comp.Formula_weight                   240.25904
   _Chem_comp.Formula_mono_iso_wt_nat          240.1222404007
   _Chem_comp.Formula_mono_iso_wt_13C          250.1557887787
   _Chem_comp.Formula_mono_iso_wt_15N          244.1103799735
   _Chem_comp.Formula_mono_iso_wt_13C_15N      254.1439283515
   _Chem_comp.Image_file_name                  bmse000776.png
   _Chem_comp.Image_file_format                png
   _Chem_comp.Struct_file_name                 bmse000776.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

     'L-Histidine, N-beta-alanyl-3-methyl-'   synonym   bmse000776   1    
     L-Anserine                               synonym   bmse000776   1    
     Anserine                                 synonym   bmse000776   1    
     beta-Ala-3-methyl-His                    synonym   bmse000776   1    
     beta-Alanyl-3-methyl-L-histidine         synonym   bmse000776   1    
     N-beta-Alanyl-3-methyl-L-histidine       synonym   bmse000776   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/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)
;
       INCHI   na       na      bmse000776   1    
     InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1   INCHI   ALATIS   3.003   bmse000776   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

     '2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid'        PUBCHEM_IUPAC_NAME               bmse000776   1    
     '2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propionic acid'        PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000776   1    
     '2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid'        PUBCHEM_IUPAC_OPENEYE_NAME       bmse000776   1    
     '2-[(3-amino-1-oxopropyl)amino]-3-(3-methyl-4-imidazolyl)propanoic acid'   PUBCHEM_IUPAC_CAS_NAME           bmse000776   1    
     '2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid'       PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000776   1    

   stop_

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

     canonical   CN1C=NC=C1CC(C(=O)O)NC(=O)CCN   bmse000776   1    
     isomeric    CN1C=NC=C1CC(C(=O)O)NC(=O)CCN   bmse000776   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

     O16   O   5.8475    1.4944    1    bmse000776   1    
     O17   O   4.1533    1.1342    2    bmse000776   1    
     O15   O   6.7985    1.1853    3    bmse000776   1    
     N13   N   6.2633    -0.4619   4    bmse000776   1    
     N14   N   2.8090    -1.1008   5    bmse000776   1    
     N12   N   2.3090    0.4380    6    bmse000776   1    
     N11   N   9.6517    0.2583    7    bmse000776   1    
     C8    C   5.3122    -0.1529   8    bmse000776   1    
     C4    C   4.5691    -0.8220   9    bmse000776   1    
     C7    C   3.6180    -0.5130   10   bmse000776   1    
     C10   C   5.1043    0.8252    11   bmse000776   1    
     C9    C   7.0064    0.2072    12   bmse000776   1    
     C5    C   3.3090    0.4380    13   bmse000776   1    
     C2    C   7.9575    -0.1018   14   bmse000776   1    
     C6    C   2.0000    -0.5130   15   bmse000776   1    
     C1    C   2.8090    -2.1008   16   bmse000776   1    
     C3    C   8.7006    0.5673    17   bmse000776   1    
     H29   H   5.4890    -0.9843   18   bmse000776   1    
     H25   H   4.2780    -1.3695   19   bmse000776   1    
     H26   H   5.0577    -1.2038   20   bmse000776   1    
     H32   H   6.3922    -1.0684   21   bmse000776   1    
     H27   H   3.6734    0.9396    22   bmse000776   1    
     H21   H   7.6664    -0.6492   23   bmse000776   1    
     H22   H   8.4461    -0.4835   24   bmse000776   1    
     H28   H   1.4103    -0.7046   25   bmse000776   1    
     H18   H   2.1890    -2.1008   26   bmse000776   1    
     H19   H   2.8090    -2.7208   27   bmse000776   1    
     H20   H   3.4290    -2.1008   28   bmse000776   1    
     H23   H   8.9917    1.1147    29   bmse000776   1    
     H24   H   8.2121    0.9490    30   bmse000776   1    
     H33   H   5.7186    2.1008    31   bmse000776   1    
     H30   H   10.1124   0.6732    32   bmse000776   1    
     H31   H   9.7806    -0.3482   33   bmse000776   1    

   stop_

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

     O16   O1    BMRB     bmse000776   1    
     O17   O2    BMRB     bmse000776   1    
     O15   O3    BMRB     bmse000776   1    
     N13   N4    BMRB     bmse000776   1    
     N14   N5    BMRB     bmse000776   1    
     N12   N6    BMRB     bmse000776   1    
     N11   N7    BMRB     bmse000776   1    
     C8    C8    BMRB     bmse000776   1    
     C4    C9    BMRB     bmse000776   1    
     C7    C10   BMRB     bmse000776   1    
     C10   C11   BMRB     bmse000776   1    
     C9    C12   BMRB     bmse000776   1    
     C5    C13   BMRB     bmse000776   1    
     C2    C14   BMRB     bmse000776   1    
     C6    C15   BMRB     bmse000776   1    
     C1    C16   BMRB     bmse000776   1    
     C3    C17   BMRB     bmse000776   1    
     H29   H18   BMRB     bmse000776   1    
     H25   H19   BMRB     bmse000776   1    
     H26   H20   BMRB     bmse000776   1    
     H32   H21   BMRB     bmse000776   1    
     H27   H22   BMRB     bmse000776   1    
     H21   H23   BMRB     bmse000776   1    
     H22   H24   BMRB     bmse000776   1    
     H28   H25   BMRB     bmse000776   1    
     H18   H26   BMRB     bmse000776   1    
     H19   H27   BMRB     bmse000776   1    
     H20   H28   BMRB     bmse000776   1    
     H23   H29   BMRB     bmse000776   1    
     H24   H30   BMRB     bmse000776   1    
     H33   H31   BMRB     bmse000776   1    
     H30   H32   BMRB     bmse000776   1    
     H31   H33   BMRB     bmse000776   1    
     O16   O16   ALATIS   bmse000776   1    
     O17   O17   ALATIS   bmse000776   1    
     O15   O15   ALATIS   bmse000776   1    
     N13   N13   ALATIS   bmse000776   1    
     N14   N14   ALATIS   bmse000776   1    
     N12   N12   ALATIS   bmse000776   1    
     N11   N11   ALATIS   bmse000776   1    
     C8    C8    ALATIS   bmse000776   1    
     C4    C4    ALATIS   bmse000776   1    
     C7    C7    ALATIS   bmse000776   1    
     C10   C10   ALATIS   bmse000776   1    
     C9    C9    ALATIS   bmse000776   1    
     C5    C5    ALATIS   bmse000776   1    
     C2    C2    ALATIS   bmse000776   1    
     C6    C6    ALATIS   bmse000776   1    
     C1    C1    ALATIS   bmse000776   1    
     C3    C3    ALATIS   bmse000776   1    
     H29   H29   ALATIS   bmse000776   1    
     H25   H25   ALATIS   bmse000776   1    
     H26   H26   ALATIS   bmse000776   1    
     H32   H32   ALATIS   bmse000776   1    
     H27   H27   ALATIS   bmse000776   1    
     H21   H21   ALATIS   bmse000776   1    
     H22   H22   ALATIS   bmse000776   1    
     H28   H28   ALATIS   bmse000776   1    
     H18   H18   ALATIS   bmse000776   1    
     H19   H19   ALATIS   bmse000776   1    
     H20   H20   ALATIS   bmse000776   1    
     H23   H23   ALATIS   bmse000776   1    
     H24   H24   ALATIS   bmse000776   1    
     H33   H33   ALATIS   bmse000776   1    
     H30   H30   ALATIS   bmse000776   1    
     H31   H31   ALATIS   bmse000776   1    

   stop_

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

     1    covalent   SING   O16   C10   bmse000776   1    
     2    covalent   SING   O16   H33   bmse000776   1    
     3    covalent   DOUB   O17   C10   bmse000776   1    
     4    covalent   DOUB   O15   C9    bmse000776   1    
     5    covalent   SING   N13   C8    bmse000776   1    
     6    covalent   SING   N13   C9    bmse000776   1    
     7    covalent   SING   N13   H32   bmse000776   1    
     8    covalent   SING   N14   C7    bmse000776   1    
     9    covalent   SING   N14   C6    bmse000776   1    
     10   covalent   SING   N14   C1    bmse000776   1    
     11   covalent   SING   N12   C5    bmse000776   1    
     12   covalent   DOUB   N12   C6    bmse000776   1    
     13   covalent   SING   N11   C3    bmse000776   1    
     14   covalent   SING   N11   H30   bmse000776   1    
     15   covalent   SING   N11   H31   bmse000776   1    
     16   covalent   SING   C8    C4    bmse000776   1    
     17   covalent   SING   C8    C10   bmse000776   1    
     18   covalent   SING   C8    H29   bmse000776   1    
     19   covalent   SING   C4    C7    bmse000776   1    
     20   covalent   SING   C4    H25   bmse000776   1    
     21   covalent   SING   C4    H26   bmse000776   1    
     22   covalent   DOUB   C7    C5    bmse000776   1    
     23   covalent   SING   C9    C2    bmse000776   1    
     24   covalent   SING   C5    H27   bmse000776   1    
     25   covalent   SING   C2    C3    bmse000776   1    
     26   covalent   SING   C2    H21   bmse000776   1    
     27   covalent   SING   C2    H22   bmse000776   1    
     28   covalent   SING   C6    H28   bmse000776   1    
     29   covalent   SING   C1    H18   bmse000776   1    
     30   covalent   SING   C1    H19   bmse000776   1    
     31   covalent   SING   C1    H20   bmse000776   1    
     32   covalent   SING   C3    H23   bmse000776   1    
     33   covalent   SING   C3    H24   bmse000776   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          111677901      sid                 L-Anserine   'matching entry'   bmse000776   1    
     yes   PubChem          11444          cid                 L-Anserine   'matching entry'   bmse000776   1    
     yes   MDL              MFCD00037001   ?                   L-Anserine   'matching entry'   bmse000776   1    
     yes   CAS              10030-52-1     ?                   L-Anserine   'matching entry'   bmse000776   1    
     yes   PubChem          154748         sid                 L-Anserine   'matching entry'   bmse000776   1    
     yes   MMCD             cq_00863       ?                   L-Anserine   'matching entry'   bmse000776   1    
     no    PubChem          47794632       sid                 L-Anserine   'matching entry'   bmse000776   1    
     no    PubChem          6476047        sid                 L-Anserine   'matching entry'   bmse000776   1    
     no    PubChem          24890509       sid                 L-Anserine   'matching entry'   bmse000776   1    
     no    'CAS Registry'   584-85-0       'registry number'   L-Anserine   'matching entry'   bmse000776   1    
     no    Sigma-Aldrich    A1131_SIGMA    ?                   L-Anserine   'matching entry'   bmse000776   1    
     no    ChemBank         SMP1_000024    ?                   L-Anserine   'matching entry'   bmse000776   1    
     no    EINECS           209-545-0      ?                   L-Anserine   'matching entry'   bmse000776   1    
     no    ChemDB           6045530        ?                   L-Anserine   'matching entry'   bmse000776   1    
     no    ChemIDplus       000584850      ?                   L-Anserine   'matching entry'   bmse000776   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   bmse000776   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000776
   _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-Anserine           'natural abundance'   1   $L-Anserine   Solute      100   mM   sigma/aldrich   L-Anserine   bmse000776   1    
     2   D2O                  ?                     ?   ?             Solvent     100   %    ?               ?            bmse000776   1    
     3   'sodium phosphate'   ?                     ?   ?             Buffer      50    mM   ?               ?            bmse000776   1    
     4   'sodium azide'       ?                     ?   ?             Cytocide    500   uM   ?               ?            bmse000776   1    
     5   DSS                  ?                     ?   ?             Reference   500   uM   ?               ?            bmse000776   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      bmse000776
   _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   bmse000776   1    
     temperature   298   K    bmse000776   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000776
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000776   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000776   1    
     Processing        bmse000776   1    
     'Data analysis'   bmse000776   1    
     'Peak picking'    bmse000776   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000776
   _Software.ID            2
   _Software.Name          NUTS
   _Software.Version       '1D Version - 20060331'

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Acorn NMR Inc.'   bmse000776   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000776   2    
     'Peak picking'    bmse000776   2    

   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        bmse000776
   _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      bmse000776
   _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   bmse000776   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000776   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000776   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000776   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000776   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000776   1    
     7   '2D [1H,13C]-HMBC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000776   1    
     8   '2D [1H,1H]-COSY'    yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000776   1    
     9   '2D [1H,13C]-HMQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000776   1    

   stop_

   loop_
      _Experiment_file.Experiment_ID
      _Experiment_file.Name
      _Experiment_file.Type
      _Experiment_file.Directory_path
      _Experiment_file.Details
      _Experiment_file.Entry_ID
      _Experiment_file.Experiment_list_ID

     1   1H                text/directory   nmr/set01/          'NMR experiment directory'   bmse000776   1    
     1   1H.png            image/png        nmr/set01/spectra   'Spectral image'             bmse000776   1    
     2   HH_TOCSY          text/directory   nmr/set01/          'NMR experiment directory'   bmse000776   1    
     2   HH_TOCSY.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000776   1    
     3   13C               text/directory   nmr/set01/          'NMR experiment directory'   bmse000776   1    
     3   13C.png           image/png        nmr/set01/spectra   'Spectral image'             bmse000776   1    
     4   DEPT_90           text/directory   nmr/set01/          'NMR experiment directory'   bmse000776   1    
     4   DEPT_90.png       image/png        nmr/set01/spectra   'Spectral image'             bmse000776   1    
     5   DEPT_135          text/directory   nmr/set01/          'NMR experiment directory'   bmse000776   1    
     5   DEPT_135.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000776   1    
     6   1H_13C_HSQC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000776   1    
     6   1H_13C_HSQC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000776   1    
     7   1H_13C_HMBC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000776   1    
     7   1H_13C_HMBC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000776   1    
     8   HH_COSY           text/directory   nmr/set01/          'NMR experiment directory'   bmse000776   1    
     8   HH_COSY.png       image/png        nmr/set01/spectra   'Spectral image'             bmse000776   1    
     9   1H_13C_HMQC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000776   1    
     9   1H_13C_HMQC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000776   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      bmse000776
   _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   bmse000776   1    
     C   13   DSS   'methyl carbon'    ppm   0.00   internal   direct   1.000000000   bmse000776   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                     bmse000776
   _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   bmse000776   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000776   1    
     3   '1D 13C'             1   $sample_1   bmse000776   1    
     4   '1D DEPT90'          1   $sample_1   bmse000776   1    
     5   '1D DEPT135'         1   $sample_1   bmse000776   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000776   1    
     7   '2D [1H,13C]-HMBC'   1   $sample_1   bmse000776   1    
     8   '2D [1H,1H]-COSY'    1   $sample_1   bmse000776   1    
     9   '2D [1H,13C]-HMQC'   1   $sample_1   bmse000776   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   bmse000776   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   C8    C   13   56.187    1   C8    bmse000776   1    
     2    1   1   1   C4    C   13   28.750    1   C9    bmse000776   1    
     3    1   1   1   C7    C   13   132.950   1   C10   bmse000776   1    
     4    1   1   1   C10   C   13   179.632   1   C11   bmse000776   1    
     5    1   1   1   C9    C   13   174.341   1   C12   bmse000776   1    
     6    1   1   1   C5    C   13   123.909   1   C13   bmse000776   1    
     7    1   1   1   C2    C   13   34.694    1   C14   bmse000776   1    
     8    1   1   1   C6    C   13   139.430   1   C15   bmse000776   1    
     9    1   1   1   C1    C   13   35.016    1   C16   bmse000776   1    
     10   1   1   1   C3    C   13   38.326    1   C17   bmse000776   1    
     11   1   1   1   H29   H   1    4.484     1   H18   bmse000776   1    
     12   1   1   1   H25   H   1    3.027     4   H19   bmse000776   1    
     13   1   1   1   H25   H   1    3.214     4   H19   bmse000776   1    
     14   1   1   1   H26   H   1    3.027     4   H20   bmse000776   1    
     15   1   1   1   H26   H   1    3.215     4   H20   bmse000776   1    
     16   1   1   1   H27   H   1    7.057     1   H22   bmse000776   1    
     17   1   1   1   H21   H   1    2.678     1   H23   bmse000776   1    
     18   1   1   1   H22   H   1    2.678     1   H24   bmse000776   1    
     19   1   1   1   H28   H   1    8.164     1   H25   bmse000776   1    
     20   1   1   1   H18   H   1    3.760     1   H26   bmse000776   1    
     21   1   1   1   H19   H   1    3.760     1   H27   bmse000776   1    
     22   1   1   1   H20   H   1    3.760     1   H28   bmse000776   1    
     23   1   1   1   H23   H   1    3.214     4   H29   bmse000776   1    
     24   1   1   1   H24   H   1    3.214     4   H30   bmse000776   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   bmse000776   1    
     1   14   bmse000776   1    
     2   13   bmse000776   1    
     2   23   bmse000776   1    
     2   24   bmse000776   1    
     3   15   bmse000776   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                       bmse000776
   _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   bmse000776   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   bmse000776   1    
     2   $software_2   bmse000776   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000776   1    
     2   bmse000776   1    
     3   bmse000776   1    
     4   bmse000776   1    
     5   bmse000776   1    
     6   bmse000776   1    
     7   bmse000776   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   bmse000776   1    
     2   1   0.5   integration   bmse000776   1    
     3   1   0.5   integration   bmse000776   1    
     4   3   0.5   integration   bmse000776   1    
     5   3   0.5   integration   bmse000776   1    
     6   1   0.5   integration   bmse000776   1    
     7   2   0.5   integration   bmse000776   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   8.164   s    bmse000776   1    
     2   1   7.057   s    bmse000776   1    
     3   1   4.484   q    bmse000776   1    
     4   1   3.760   s    bmse000776   1    
     5   1   3.214   m    bmse000776   1    
     6   1   3.027   dd   bmse000776   1    
     7   1   2.678   m    bmse000776   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   8.164   1   1   1   1   H28   bmse000776   1    
     2   1   7.057   1   1   1   1   H27   bmse000776   1    
     3   1   4.484   1   1   1   1   H29   bmse000776   1    
     4   1   3.760   1   1   1   1   H18   bmse000776   1    
     4   1   3.760   1   1   1   1   H19   bmse000776   1    
     4   1   3.760   1   1   1   1   H20   bmse000776   1    
     5   1   3.214   1   1   1   1   H25   bmse000776   1    
     5   1   3.214   1   1   1   1   H26   bmse000776   1    
     5   1   3.214   1   1   1   1   H23   bmse000776   1    
     5   1   3.214   1   1   1   1   H24   bmse000776   1    
     6   1   3.027   1   1   1   1   H25   bmse000776   1    
     6   1   3.027   1   1   1   1   H26   bmse000776   1    
     7   1   2.678   1   1   1   1   H21   bmse000776   1    
     7   1   2.678   1   1   1   1   H22   bmse000776   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000776   1    
     2    bmse000776   1    
     3    bmse000776   1    
     4    bmse000776   1    
     5    bmse000776   1    
     6    bmse000776   1    
     7    bmse000776   1    
     8    bmse000776   1    
     9    bmse000776   1    
     10   bmse000776   1    
     11   bmse000776   1    
     12   bmse000776   1    
     13   bmse000776   1    
     14   bmse000776   1    
     15   bmse000776   1    
     16   bmse000776   1    
     17   bmse000776   1    
     18   bmse000776   1    
     19   bmse000776   1    
     20   bmse000776   1    
     21   bmse000776   1    
     22   bmse000776   1    
     23   bmse000776   1    
     24   bmse000776   1    
     25   bmse000776   1    
     26   bmse000776   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    23.577    Height   bmse000776   1    
     2    25.383    Height   bmse000776   1    
     3    6.943     Height   bmse000776   1    
     4    8.575     Height   bmse000776   1    
     5    8.210     Height   bmse000776   1    
     6    6.501     Height   bmse000776   1    
     7    100.261   Height   bmse000776   1    
     8    10.283    Height   bmse000776   1    
     9    13.190    Height   bmse000776   1    
     10   14.754    Height   bmse000776   1    
     11   35.183    Height   bmse000776   1    
     12   30.549    Height   bmse000776   1    
     13   24.002    Height   bmse000776   1    
     14   10.194    Height   bmse000776   1    
     15   10.170    Height   bmse000776   1    
     16   7.574     Height   bmse000776   1    
     17   6.961     Height   bmse000776   1    
     18   2.402     Height   bmse000776   1    
     19   4.297     Height   bmse000776   1    
     20   8.409     Height   bmse000776   1    
     21   13.896    Height   bmse000776   1    
     22   13.891    Height   bmse000776   1    
     23   14.503    Height   bmse000776   1    
     24   7.466     Height   bmse000776   1    
     25   4.336     Height   bmse000776   1    
     26   1.793     Height   bmse000776   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   8.164   bmse000776   1    
     2    1   7.057   bmse000776   1    
     3    1   4.497   bmse000776   1    
     4    1   4.487   bmse000776   1    
     5    1   4.479   bmse000776   1    
     6    1   4.470   bmse000776   1    
     7    1   3.759   bmse000776   1    
     8    1   3.238   bmse000776   1    
     9    1   3.227   bmse000776   1    
     10   1   3.222   bmse000776   1    
     11   1   3.208   bmse000776   1    
     12   1   3.203   bmse000776   1    
     13   1   3.197   bmse000776   1    
     14   1   3.050   bmse000776   1    
     15   1   3.033   bmse000776   1    
     16   1   3.020   bmse000776   1    
     17   1   3.002   bmse000776   1    
     18   1   2.738   bmse000776   1    
     19   1   2.724   bmse000776   1    
     20   1   2.705   bmse000776   1    
     21   1   2.692   bmse000776   1    
     22   1   2.677   bmse000776   1    
     23   1   2.663   bmse000776   1    
     24   1   2.650   bmse000776   1    
     25   1   2.630   bmse000776   1    
     26   1   2.618   bmse000776   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                       bmse000776
   _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   bmse000776   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   bmse000776   2    
     2   $software_2   bmse000776   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000776   2    
     2    bmse000776   2    
     3    bmse000776   2    
     4    bmse000776   2    
     5    bmse000776   2    
     6    bmse000776   2    
     7    bmse000776   2    
     8    bmse000776   2    
     9    bmse000776   2    
     10   bmse000776   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   179.632   bmse000776   2    
     2    1   174.341   bmse000776   2    
     3    1   139.430   bmse000776   2    
     4    1   132.950   bmse000776   2    
     5    1   123.909   bmse000776   2    
     6    1   56.187    bmse000776   2    
     7    1   38.326    bmse000776   2    
     8    1   35.016    bmse000776   2    
     9    1   34.694    bmse000776   2    
     10   1   28.750    bmse000776   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   179.632   1   1   1   1   C10   bmse000776   2    
     2    1   174.341   1   1   1   1   C9    bmse000776   2    
     3    1   139.430   1   1   1   1   C6    bmse000776   2    
     4    1   132.950   1   1   1   1   C7    bmse000776   2    
     5    1   123.909   1   1   1   1   C5    bmse000776   2    
     6    1   56.187    1   1   1   1   C8    bmse000776   2    
     7    1   38.326    1   1   1   1   C3    bmse000776   2    
     8    1   35.016    1   1   1   1   C1    bmse000776   2    
     9    1   34.694    1   1   1   1   C2    bmse000776   2    
     10   1   28.750    1   1   1   1   C4    bmse000776   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000776   2    
     2    bmse000776   2    
     3    bmse000776   2    
     4    bmse000776   2    
     5    bmse000776   2    
     6    bmse000776   2    
     7    bmse000776   2    
     8    bmse000776   2    
     9    bmse000776   2    
     10   bmse000776   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    59.644    Height   bmse000776   2    
     2    60.825    Height   bmse000776   2    
     3    70.022    Height   bmse000776   2    
     4    56.826    Height   bmse000776   2    
     5    74.023    Height   bmse000776   2    
     6    104.116   Height   bmse000776   2    
     7    110.983   Height   bmse000776   2    
     8    95.377    Height   bmse000776   2    
     9    94.236    Height   bmse000776   2    
     10   87.700    Height   bmse000776   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   179.656   bmse000776   2    
     2    1   174.365   bmse000776   2    
     3    1   139.451   bmse000776   2    
     4    1   132.971   bmse000776   2    
     5    1   123.931   bmse000776   2    
     6    1   56.206    bmse000776   2    
     7    1   38.343    bmse000776   2    
     8    1   35.035    bmse000776   2    
     9    1   34.712    bmse000776   2    
     10   1   28.770    bmse000776   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                       bmse000776
   _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   bmse000776   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   bmse000776   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000776   3    
     2   bmse000776   3    
     3   bmse000776   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   139.431   bmse000776   3    
     2   1   123.909   bmse000776   3    
     3   1   56.192    bmse000776   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   139.431   1   1   1   1   C6   bmse000776   3    
     2   1   123.909   1   1   1   1   C5   bmse000776   3    
     3   1   56.192    1   1   1   1   C8   bmse000776   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                       bmse000776
   _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   bmse000776   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   bmse000776   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000776   4    
     2   bmse000776   4    
     3   bmse000776   4    
     4   bmse000776   4    
     5   bmse000776   4    
     6   bmse000776   4    
     7   bmse000776   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   139.431   positive   bmse000776   4    
     2   1   123.909   positive   bmse000776   4    
     3   1   56.190    positive   bmse000776   4    
     4   1   38.331    negative   bmse000776   4    
     5   1   35.022    positive   bmse000776   4    
     6   1   34.699    negative   bmse000776   4    
     7   1   28.756    negative   bmse000776   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   139.431   1   1   1   1   C6   bmse000776   4    
     2   1   123.909   1   1   1   1   C5   bmse000776   4    
     3   1   56.190    1   1   1   1   C8   bmse000776   4    
     4   1   38.331    1   1   1   1   C3   bmse000776   4    
     5   1   35.022    1   1   1   1   C1   bmse000776   4    
     6   1   34.699    1   1   1   1   C2   bmse000776   4    
     7   1   28.756    1   1   1   1   C4   bmse000776   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                       bmse000776
   _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   bmse000776   5    
     2   C   13   'Full C'   18854.049891114    bmse000776   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   bmse000776   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000776   5    
     2   bmse000776   5    
     3   bmse000776   5    
     4   bmse000776   5    
     5   bmse000776   5    
     6   bmse000776   5    
     7   bmse000776   5    
     8   bmse000776   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   8.168     1JCH   bmse000776   5    
     1   2   139.403   1JCH   bmse000776   5    
     2   1   7.061     1JCH   bmse000776   5    
     2   2   123.878   1JCH   bmse000776   5    
     3   1   4.490     1JCH   bmse000776   5    
     3   2   56.188    1JCH   bmse000776   5    
     4   1   3.211     1JCH   bmse000776   5    
     4   2   38.378    1JCH   bmse000776   5    
     5   1   3.766     1JCH   bmse000776   5    
     5   2   35.130    1JCH   bmse000776   5    
     6   1   2.683     1JCH   bmse000776   5    
     6   2   34.754    1JCH   bmse000776   5    
     7   1   3.217     1JCH   bmse000776   5    
     7   2   28.815    1JCH   bmse000776   5    
     8   1   3.034     1JCH   bmse000776   5    
     8   2   28.815    1JCH   bmse000776   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   8.168     1   1   1   1   H28   bmse000776   5    
     1   2   139.403   1   1   1   1   C6    bmse000776   5    
     2   1   7.061     1   1   1   1   H27   bmse000776   5    
     2   2   123.878   1   1   1   1   C5    bmse000776   5    
     3   1   4.490     1   1   1   1   H29   bmse000776   5    
     3   2   56.188    1   1   1   1   C8    bmse000776   5    
     4   1   3.211     1   1   1   1   H23   bmse000776   5    
     4   1   3.211     1   1   1   1   H24   bmse000776   5    
     4   2   38.378    1   1   1   1   C3    bmse000776   5    
     5   1   3.766     1   1   1   1   H18   bmse000776   5    
     5   1   3.766     1   1   1   1   H19   bmse000776   5    
     5   1   3.766     1   1   1   1   H20   bmse000776   5    
     5   2   35.130    1   1   1   1   C1    bmse000776   5    
     6   1   2.683     1   1   1   1   H21   bmse000776   5    
     6   1   2.683     1   1   1   1   H22   bmse000776   5    
     6   2   34.754    1   1   1   1   C2    bmse000776   5    
     7   1   3.217     1   1   1   1   H25   bmse000776   5    
     7   1   3.217     1   1   1   1   H26   bmse000776   5    
     7   2   28.815    1   1   1   1   C4    bmse000776   5    
     8   1   3.034     1   1   1   1   H25   bmse000776   5    
     8   1   3.034     1   1   1   1   H26   bmse000776   5    
     8   2   28.815    1   1   1   1   C4    bmse000776   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                       bmse000776
   _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   bmse000776   6    
     2   C   13   'Full C'   29664.5950108848   bmse000776   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   bmse000776   6    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000776   6    
     2   bmse000776   6    
     3   bmse000776   6    
     4   bmse000776   6    
     5   bmse000776   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   3.758     LR   bmse000776   6    
     1   2   139.357   LR   bmse000776   6    
     2   1   3.758     LR   bmse000776   6    
     2   2   132.793   LR   bmse000776   6    
     3   1   4.480     LR   bmse000776   6    
     3   2   28.627    LR   bmse000776   6    
     4   1   4.485     LR   bmse000776   6    
     4   2   132.848   LR   bmse000776   6    
     5   1   2.673     LR   bmse000776   6    
     5   2   174.185   LR   bmse000776   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   3.758     1   1   1   1   H18   bmse000776   6    
     1   1   3.758     1   1   1   1   H19   bmse000776   6    
     1   1   3.758     1   1   1   1   H20   bmse000776   6    
     1   2   139.357   1   1   1   1   C6    bmse000776   6    
     2   1   3.758     1   1   1   1   H18   bmse000776   6    
     2   1   3.758     1   1   1   1   H19   bmse000776   6    
     2   1   3.758     1   1   1   1   H20   bmse000776   6    
     2   2   132.793   1   1   1   1   C7    bmse000776   6    
     3   1   4.480     1   1   1   1   H29   bmse000776   6    
     3   2   28.627    1   1   1   1   C4    bmse000776   6    
     4   1   4.485     1   1   1   1   H29   bmse000776   6    
     4   2   132.848   1   1   1   1   C7    bmse000776   6    
     5   1   2.673     1   1   1   1   H21   bmse000776   6    
     5   1   2.673     1   1   1   1   H22   bmse000776   6    
     5   2   174.185   1   1   1   1   C9    bmse000776   6    

   stop_

save_
