data_bmse000483

save_entry_information
   _Entry.Sf_category                    entry_information
   _Entry.Sf_framecode                   entry_information
   _Entry.ID                             bmse000483
   _Entry.Title                          R-(+)-2-Pyrrolidinone-5-carboxylate
   _Entry.Version_type                   update
   _Entry.Submission_date                2008-04-17
   _Entry.Accession_date                 2008-04-17
   _Entry.Last_release_date              2012-10-17
   _Entry.Original_release_date          2008-04-17
   _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.Details                        ?
   _Entry.BMRB_internal_directory_name   R_2_Pyrrolidinone_5_carboxylate

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

       1   Francisca   Jofre      F.   ?    ?   bmse000483  
       2   Mark        Anderson   M.   E.   ?   bmse000483  
       3   John        Markley    J.   L.   ?   bmse000483  
   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   bmse000483  
   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

       assigned_chemical_shifts   1   bmse000483  
   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

      "13C chemical shifts"  5   bmse000483  
      "1H chemical shifts"   7   bmse000483  
   stop_

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

       1    2008-04-17   2008-04-17   original   BMRB    "Original spectra from MMC"                                  bmse000483  
       2    2008-06-17   2008-06-17   update     Author  "Assignments by na ?"                                        bmse000483  
       3    2008-07-09   2008-07-09   update     BMRB    "fixed misplaced 2D coordinates"                             bmse000483  
       4    2008-08-15   2008-07-09   update     BMRB    "added synonym, pyroglutamate"                               bmse000483  
       5    2008-10-21   2008-10-21   update     BMRB    "Fixed IUPAC erroneous IUPAC names"                          bmse000483  
       6    2008-10-21   2008-10-21   update     BMRB    "Added assembly and entity information"                      bmse000483  
       7    2008-10-28   2008-10-28   update     BMRB    "added image and structure file paths"                       bmse000483  
       8    2008-11-03   2008-11-03   update     BMRB    "Altered tag names due to dictionary update"                 bmse000483  
       9    2009-07-20   2009-07-20   update     BMRB    "Updated the InChI string to match PubChem"                  bmse000483  
       10   2010-11-11   2010-11-11   update     BMRB    "Reset sweep widths to those found in parameter files"       bmse000483  
       11   2011-01-28   2011-01-28   update     BMRB    "Removed previous assigned chemical shifts and  peak lists"  bmse000483  
       12   2011-01-28   2011-01-28   update     BMRB    "Replaced spectral data with new data and images"            bmse000483  
       13   2011-01-31   2011-01-31   update     BMRB    "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C"     bmse000483  
       14   2011-03-04   2011-03-04   update     BMRB    "Fixed peak list ID issue"                                   bmse000483  
       15   2011-03-28   2011-03-28   update     BMRB    "Reprocessed assignments for new data"                       bmse000483  
       16   2011-04-04   2011-04-04   update     BMRB    "Added Provenance tag to chem_comp"                          bmse000483  
       17   2011-07-07   2011-07-07   update     BMRB    "Added or updated data for 1H at 0.5 and 2mM"                bmse000483  
       18   2011-09-09   2011-09-09   update     BMRB    "Brought up to date with latest Dictionary"                  bmse000483  
       19   2011-12-14   2011-12-14   update     BMRB    "Set Assembly.Name to match Chem_comp.name"                  bmse000483  
       20   2012-07-24   2012-07-24   update     BMRB    "Fixed potential erros in assigned chemical shifts"          bmse000483  
       21   2012-09-13   2012-09-13   update     BMRB    "Added PubChem SID 85165268 to database loop"                bmse000483  
       22   2012-09-18   2012-09-18   update     BMRB    "Fixed bad reference concentrations in sample loops"         bmse000483  
       23   2012-10-17   2012-10-17   update     BMRB    "Set all _Chem_comp_SMILES Types to lower case"              bmse000483  
   stop_

save_


save_citation_1
   _Citation.Sf_category     citations
   _Citation.Sf_framecode    citation_1
   _Citation.Entry_ID        bmse000483
   _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
   _Citation.Details         ?

   loop_
      _Citation_author.Ordinal
      _Citation_author.Given_name
      _Citation_author.Family_name
      _Citation_author.First_initial
      _Citation_author.Middle_initials
      _Citation_author.Family_title
      _Citation_author.Entry_ID
      _Citation_author.Citation_ID

       1    D.   Wheeler      D.   L.   ?   bmse000483   1  
       2    T.   Barrett      T.   ?    ?   bmse000483   1  
       3    D.   Benson       D.   A.   ?   bmse000483   1  
       4    S.   Bryant       S.   H.   ?   bmse000483   1  
       5    K.   Canese       K.   ?    ?   bmse000483   1  
       6    V.   Chetvenin    V.   ?    ?   bmse000483   1  
       7    D.   Church       D.   M.   ?   bmse000483   1  
       8    M.   DiCuccio     M.   ?    ?   bmse000483   1  
       9    R.   Edgar        R.   ?    ?   bmse000483   1  
       10   S.   Federhen     S.   ?    ?   bmse000483   1  
       11   L.   Geer         L.   Y.   ?   bmse000483   1  
       12   W.   Helmberg     W.   ?    ?   bmse000483   1  
       13   Y.   Kapustin     Y.   ?    ?   bmse000483   1  
       14   D.   Kenton       D.   L.   ?   bmse000483   1  
       15   O.   Khovayko     O.   ?    ?   bmse000483   1  
       16   D.   Lipman       D.   J.   ?   bmse000483   1  
       17   T.   Madden       T.   L.   ?   bmse000483   1  
       18   D.   Maglott      D.   R.   ?   bmse000483   1  
       19   J.   Ostell       J.   ?    ?   bmse000483   1  
       20   K.   Pruitt       K.   D.   ?   bmse000483   1  
       21   G.   Schuler      G.   D.   ?   bmse000483   1  
       22   L.   Schriml      L.   M.   ?   bmse000483   1  
       23   E.   Sequeira     E.   ?    ?   bmse000483   1  
       24   S.   Sherry       S.   T.   ?   bmse000483   1  
       25   K.   Sirotkin     K.   ?    ?   bmse000483   1  
       26   A.   Souvorov     A.   ?    ?   bmse000483   1  
       27   G.   Starchenko   G.   ?    ?   bmse000483   1  
       28   T.   Suzek        T.   O.   ?   bmse000483   1  
       29   R.   Tatusov      R.   ?    ?   bmse000483   1  
       30   T.   Tatusova     T.   A.   ?   bmse000483   1  
       31   L.   Bagner       L.   ?    ?   bmse000483   1  
       32   E.   Yaschenko    E.   ?    ?   bmse000483   1  
   stop_

save_


save_assembly
   _Assembly.Sf_category            assembly
   _Assembly.Sf_framecode           assembly
   _Assembly.Entry_ID               bmse000483
   _Assembly.ID                     1
   _Assembly.Name                   R-(+)-2-Pyrrolidinone-5-carboxylate
   _Assembly.Number_of_components   1
   _Assembly.Organic_ligands        0
   _Assembly.Metal_ions             ?
   _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.Magnetic_equivalence_group_code
      _Entity_assembly.Role
      _Entity_assembly.Details
      _Entity_assembly.Entry_ID
      _Entity_assembly.Assembly_ID

       1   R-(+)-2-Pyrrolidinone-5-carboxylate   1  $R-(+)-2-Pyrrolidinone-5-carboxylate    yes   native   no   no  . . .  bmse000483   1  
   stop_

save_


save_R-(+)-2-Pyrrolidinone-5-carboxylate
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      R-(+)-2-Pyrrolidinone-5-carboxylate
   _Entity.Entry_ID                          bmse000483
   _Entity.ID                                1
   _Entity.BMRB_code                         ?
   _Entity.Name                              R-(+)-2-Pyrrolidinone-5-carboxylate
   _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    bmse000483   1  
   stop_

save_


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        bmse000483
   _Entity_natural_src_list.ID              1

   loop_
      _Entity_natural_src.ID
      _Entity_natural_src.Entity_ID
      _Entity_natural_src.Entity_label
      _Entity_natural_src.Entity_chimera_segment_ID
      _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.Organism_acronym
      _Entity_natural_src.ICTVdb_decimal_code
      _Entity_natural_src.Superkingdom
      _Entity_natural_src.Kingdom
      _Entity_natural_src.Genus
      _Entity_natural_src.Species
      _Entity_natural_src.Strain
      _Entity_natural_src.Variant
      _Entity_natural_src.Subvariant
      _Entity_natural_src.Organ
      _Entity_natural_src.Tissue
      _Entity_natural_src.Tissue_fraction
      _Entity_natural_src.Cell_line
      _Entity_natural_src.Cell_type
      _Entity_natural_src.ATCC_number
      _Entity_natural_src.Organelle
      _Entity_natural_src.Cellular_location
      _Entity_natural_src.Fragment
      _Entity_natural_src.Fraction
      _Entity_natural_src.Secretion
      _Entity_natural_src.Plasmid
      _Entity_natural_src.Plasmid_details
      _Entity_natural_src.Gene_mnemonic
      _Entity_natural_src.Dev_stage
      _Entity_natural_src.Details
      _Entity_natural_src.Citation_ID
      _Entity_natural_src.Citation_label
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

       1   1  $R-(+)-2-Pyrrolidinone-5-carboxylate   .  n/a  "multiple natural sources"  yes  "not applicable"  n/a  . .  n/a   n/a   n/a   n/a  . . . . . . . . . . . . . . . . . . . . .  bmse000483   1  
   stop_

save_


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        bmse000483
   _Entity_experimental_src_list.ID              1

   loop_
      _Entity_experimental_src.ID
      _Entity_experimental_src.Entity_ID
      _Entity_experimental_src.Entity_label
      _Entity_experimental_src.Entity_chimera_segment_ID
      _Entity_experimental_src.Production_method
      _Entity_experimental_src.Host_org_scientific_name
      _Entity_experimental_src.Host_org_name_common
      _Entity_experimental_src.Host_org_details
      _Entity_experimental_src.Host_org_NCBI_taxonomy_ID
      _Entity_experimental_src.Host_org_genus
      _Entity_experimental_src.Host_org_species
      _Entity_experimental_src.Host_org_strain
      _Entity_experimental_src.Host_org_variant
      _Entity_experimental_src.Host_org_subvariant
      _Entity_experimental_src.Host_org_organ
      _Entity_experimental_src.Host_org_tissue
      _Entity_experimental_src.Host_org_tissue_fraction
      _Entity_experimental_src.Host_org_cell_line
      _Entity_experimental_src.Host_org_cell_type
      _Entity_experimental_src.Host_org_cellular_location
      _Entity_experimental_src.Host_org_organelle
      _Entity_experimental_src.Host_org_gene
      _Entity_experimental_src.Host_org_culture_collection
      _Entity_experimental_src.Host_org_ATCC_number
      _Entity_experimental_src.Vector_type
      _Entity_experimental_src.PDBview_host_org_vector_name
      _Entity_experimental_src.PDBview_plasmid_name
      _Entity_experimental_src.Vector_name
      _Entity_experimental_src.Vector_details
      _Entity_experimental_src.Vendor_name
      _Entity_experimental_src.Host_org_dev_stage
      _Entity_experimental_src.Details
      _Entity_experimental_src.Citation_ID
      _Entity_experimental_src.Citation_label
      _Entity_experimental_src.Entry_ID
      _Entity_experimental_src.Entity_experimental_src_list_ID

       1   1  $R-(+)-2-Pyrrolidinone-5-carboxylate   . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . .  bmse000483   1  
   stop_

save_


save_chem_comp_1
   _Chem_comp.Sf_category                       chem_comp
   _Chem_comp.Sf_framecode                      chem_comp_1
   _Chem_comp.Entry_ID                          bmse000483
   _Chem_comp.ID                                1
   _Chem_comp.Provenance                        PubChem
   _Chem_comp.Name                              R-(+)-2-Pyrrolidinone-5-carboxylate
   _Chem_comp.Type                              non-polymer
   _Chem_comp.BMRB_code                         bmse000483
   _Chem_comp.PDB_code                          ?
   _Chem_comp.InCHi_code                        InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1
   _Chem_comp.Mon_nstd_flag                     ?
   _Chem_comp.Std_deriv_one_letter_code         ?
   _Chem_comp.Std_deriv_three_letter_code       ?
   _Chem_comp.Std_deriv_BMRB_code               ?
   _Chem_comp.Std_deriv_PDB_code                ?
   _Chem_comp.Formal_charge                     ?
   _Chem_comp.Paramagnetic                      no
   _Chem_comp.Aromatic                          no
   _Chem_comp.Formula                          'C5 H7 N O3'
   _Chem_comp.Formula_weight                    129.11398
   _Chem_comp.Formula_mono_iso_wt_nat           129.0425930962
   _Chem_comp.Formula_mono_iso_wt_13C           134.0593672852
   _Chem_comp.Formula_mono_iso_wt_15N           130.0396279894
   _Chem_comp.Formula_mono_iso_wt_13C_15N       135.0564021784
   _Chem_comp.Image_file_name                   standards/R_2_Pyrrolidinone_5_carboxylate/lit/439685.png
   _Chem_comp.Image_file_format                 ?
   _Chem_comp.Topo_file_name                    ?
   _Chem_comp.Topo_file_format                  ?
   _Chem_comp.Struct_file_name                  standards/R_2_Pyrrolidinone_5_carboxylate/lit/439685.mol
   _Chem_comp.Struct_file_format                ?
   _Chem_comp.Stereochem_param_file_name        ?
   _Chem_comp.Details                           ?
   _Chem_comp.DB_query_date                     ?
   _Chem_comp.DB_last_query_revised_last_date   ?

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

       5-Oxo-D-proline                           synonym   bmse000483   1  
      "(R)-()-2-Pyrrolidone-5-carboxylic acid"   synonym   bmse000483   1  
      "(2R)-5-oxopyrrolidine-2-carboxylic acid"  synonym   bmse000483   1  
      "D-Pyroglutamic acid"                      synonym   bmse000483   1  
      "D-5-Oxo-2-pyrrolidinecarboxylic acid"     synonym   bmse000483   1  
       5-oxo-D-proline                           synonym   bmse000483   1  
      "D-5-Pyrrolidone-2-carboxylic acid"        synonym   bmse000483   1  
       pyroglutamate                             synonym   bmse000483   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

      "(2R)-5-oxopyrrolidine-2-carboxylic acid"  PUBCHEM_IUPAC_NAME               bmse000483   1  
      "pyroglutamic acid"                        PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000483   1  
      "(2R)-5-oxopyrrolidine-2-carboxylic acid"  PUBCHEM_IUPAC_OPENEYE_NAME       bmse000483   1  
      "(2R)-5-oxo-2-pyrrolidinecarboxylic acid"  PUBCHEM_IUPAC_CAS_NAME           bmse000483   1  
      "(2R)-5-oxopyrrolidine-2-carboxylic acid"  PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000483   1  
   stop_

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

       canonical   C1CC(=O)NC1C(=O)O       bmse000483   1  
       isomeric    C1CC(=O)N[C@H]1C(=O)O   bmse000483   1  
   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Stereo_config
      _Chem_comp_atom.Charge
      _Chem_comp_atom.Oxidation_number
      _Chem_comp_atom.Unpaired_electron_number
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

       O1    O   ?   ?   ?   ?   2.0000   -0.1410   bmse000483   1  
       O2    O   ?   ?   ?   ?   6.2633   0.5282    bmse000483   1  
       O3    O   ?   ?   ?   ?   5.7281   -1.1191   bmse000483   1  
       N4    N   ?   ?   ?   ?   3.7601   -0.4197   bmse000483   1  
       C5    C   ?   ?   ?   ?   4.5691   0.1681    bmse000483   1  
       C6    C   ?   ?   ?   ?   4.2601   1.1191    bmse000483   1  
       C7    C   ?   ?   ?   ?   3.2601   1.1191    bmse000483   1  
       C8    C   ?   ?   ?   ?   2.9511   0.1681    bmse000483   1  
       C9    C   ?   ?   ?   ?   5.5201   -0.1410   bmse000483   1  
       H10   H   ?   ?   ?   ?   4.6661   -0.4443   bmse000483   1  
       H11   H   ?   ?   ?   ?   4.8665   1.2480    bmse000483   1  
       H12   H   ?   ?   ?   ?   4.1953   1.7357    bmse000483   1  
       H13   H   ?   ?   ?   ?   3.3249   1.7357    bmse000483   1  
       H14   H   ?   ?   ?   ?   2.6536   1.2480    bmse000483   1  
       H15   H   ?   ?   ?   ?   3.7601   -1.0397   bmse000483   1  
       H16   H   ?   ?   ?   ?   6.8529   0.3366    bmse000483   1  
   stop_

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

       O1    O1    BMRB   bmse000483   1  
       O2    O2    BMRB   bmse000483   1  
       O3    O3    BMRB   bmse000483   1  
       N4    N4    BMRB   bmse000483   1  
       C5    C5    BMRB   bmse000483   1  
       C6    C6    BMRB   bmse000483   1  
       C7    C7    BMRB   bmse000483   1  
       C8    C8    BMRB   bmse000483   1  
       C9    C9    BMRB   bmse000483   1  
       H10   H10   BMRB   bmse000483   1  
       H11   H11   BMRB   bmse000483   1  
       H12   H12   BMRB   bmse000483   1  
       H13   H13   BMRB   bmse000483   1  
       H14   H14   BMRB   bmse000483   1  
       H15   H15   BMRB   bmse000483   1  
       H16   H16   BMRB   bmse000483   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.Details
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

       1    covalent   DOUB   O1   C8    ?   bmse000483   1  
       2    covalent   SING   O2   C9    ?   bmse000483   1  
       3    covalent   SING   O2   H16   ?   bmse000483   1  
       4    covalent   DOUB   O3   C9    ?   bmse000483   1  
       5    covalent   SING   N4   C5    ?   bmse000483   1  
       6    covalent   SING   N4   C8    ?   bmse000483   1  
       7    covalent   SING   N4   H15   ?   bmse000483   1  
       8    covalent   SING   C5   C6    ?   bmse000483   1  
       9    covalent   SING   C5   C9    ?   bmse000483   1  
       10   covalent   SING   C5   H10   ?   bmse000483   1  
       11   covalent   SING   C6   C7    ?   bmse000483   1  
       12   covalent   SING   C6   H11   ?   bmse000483   1  
       13   covalent   SING   C6   H12   ?   bmse000483   1  
       14   covalent   SING   C7   C8    ?   bmse000483   1  
       15   covalent   SING   C7   H13   ?   bmse000483   1  
       16   covalent   SING   C7   H14   ?   bmse000483   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_code
      _Chem_comp_db_link.Entry_mol_name
      _Chem_comp_db_link.Entry_experimental_method
      _Chem_comp_db_link.Entry_relation_type
      _Chem_comp_db_link.Entry_details
      _Chem_comp_db_link.Entry_ID
      _Chem_comp_db_link.Comp_ID

       no    PubChem         85165268         sid               ?   R-(+)-2-Pyrrolidinone-5-carboxylate   ?  "matching entry"  ?   bmse000483   1  
       no    PubChem         439685           cid               ?   R-(+)-2-Pyrrolidinone-5-carboxylate   ?  "matching entry"  ?   bmse000483   1  
       no    PubChem         5301             sid               ?   R-(+)-2-Pyrrolidinone-5-carboxylate   ?  "matching entry"  ?   bmse000483   1  
       no    PubChem         8143592          sid               ?   R-(+)-2-Pyrrolidinone-5-carboxylate   ?  "matching entry"  ?   bmse000483   1  
       no    PubChem         36883865         sid               ?   R-(+)-2-Pyrrolidinone-5-carboxylate   ?  "matching entry"  ?   bmse000483   1  
       no    PubChem         24866442         sid               ?   R-(+)-2-Pyrrolidinone-5-carboxylate   ?  "matching entry"  ?   bmse000483   1  
       no   "CAS Registry"   4042-36-8       "registry number"  ?   R-(+)-2-Pyrrolidinone-5-carboxylate   ?  "matching entry"  ?   bmse000483   1  
       no    Sigma-Aldrich   422614_ALDRICH   ?                 ?   R-(+)-2-Pyrrolidinone-5-carboxylate   ?  "matching entry"  ?   bmse000483   1  
       no    ChEBI           CHEBI:16924      ?                 ?   R-(+)-2-Pyrrolidinone-5-carboxylate   ?  "matching entry"  ?   bmse000483   1  
       no    ChemSpider      388752           ?                 ?   R-(+)-2-Pyrrolidinone-5-carboxylate   ?  "matching entry"  ?   bmse000483   1  
       no    KEGG            C02237          "compound ID"      ?   R-(+)-2-Pyrrolidinone-5-carboxylate   ?  "matching entry"  ?   bmse000483   1  
       yes   MMCD            cq_01415         ?                 ?   R-(+)-2-Pyrrolidinone-5-carboxylate   ?  "matching entry"  ?   bmse000483   1  
       yes   MDL             MFCD00066212     ?                 ?   R-(+)-2-Pyrrolidinone-5-carboxylate   ?  "matching entry"  ?   bmse000483   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    bmse000483   1  
   stop_

save_


save_sample_1
   _Sample.Sf_category     sample
   _Sample.Sf_framecode    sample_1
   _Sample.Entry_ID        bmse000483
   _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.Product_ID
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_min
      _Sample_component.Concentration_val_max
      _Sample_component.Concentration_val_units
      _Sample_component.Concentration_val_err
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

       1   Pyroglutamate     "natural abundance"  1  $R-(+)-2-Pyrrolidinone-5-carboxylate    ?   Solute      100   ?   ?   mM   ?   sigma  "2-Pyrrolidone-5-carboxylic acid"  ?   bmse000483   1  
       2   D2O                ?                   ?   ?                                      ?   Solvent     100   ?   ?   %    ?   ?       ?                                 ?   bmse000483   1  
       3  "sodium phosphate"  ?                   ?   ?                                      ?   Buffer      50    ?   ?   mM   ?   ?       ?                                 ?   bmse000483   1  
       4  "sodium azide"      ?                   ?   ?                                      ?   Cytocide    500   ?   ?   uM   ?   ?       ?                                 ?   bmse000483   1  
       5   DSS                ?                   ?   ?                                      ?   Reference   500   ?   ?   uM   ?   ?       ?                                 ?   bmse000483   1  
   stop_

save_


save_sample_2
   _Sample.Sf_category     sample
   _Sample.Sf_framecode    sample_2
   _Sample.Entry_ID        bmse000483
   _Sample.ID              2
   _Sample.Type            solution

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.Product_ID
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_min
      _Sample_component.Concentration_val_max
      _Sample_component.Concentration_val_units
      _Sample_component.Concentration_val_err
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

       1   Pyroglutamate     "natural abundance"  1  $R-(+)-2-Pyrrolidinone-5-carboxylate    ?   Solute      0.5   ?   ?   mM   ?   sigma  "2-Pyrrolidone-5-carboxylic acid"  ?   bmse000483   2  
       2   D2O                ?                   ?   ?                                      ?   Solvent     100   ?   ?   %    ?   ?       ?                                 ?   bmse000483   2  
       3  "sodium phosphate"  ?                   ?   ?                                      ?   Buffer      50    ?   ?   mM   ?   ?       ?                                 ?   bmse000483   2  
       4  "sodium azide"      ?                   ?   ?                                      ?   Cytocide    500   ?   ?   uM   ?   ?       ?                                 ?   bmse000483   2  
       5   DSS                ?                   ?   ?                                      ?   Reference   2.5   ?   ?   uM   ?   ?       ?                                 ?   bmse000483   2  
   stop_

save_


save_sample_3
   _Sample.Sf_category     sample
   _Sample.Sf_framecode    sample_3
   _Sample.Entry_ID        bmse000483
   _Sample.ID              3
   _Sample.Type            solution

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.Product_ID
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_min
      _Sample_component.Concentration_val_max
      _Sample_component.Concentration_val_units
      _Sample_component.Concentration_val_err
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

       1   Pyroglutamate     "natural abundance"  1  $R-(+)-2-Pyrrolidinone-5-carboxylate    ?   Solute      2.0   ?   ?   mM   ?   sigma  "2-Pyrrolidone-5-carboxylic acid"  ?   bmse000483   3  
       2   D2O                ?                   ?   ?                                      ?   Solvent     100   ?   ?   %    ?   ?       ?                                 ?   bmse000483   3  
       3  "sodium phosphate"  ?                   ?   ?                                      ?   Buffer      50    ?   ?   mM   ?   ?       ?                                 ?   bmse000483   3  
       4  "sodium azide"      ?                   ?   ?                                      ?   Cytocide    500   ?   ?   uM   ?   ?       ?                                 ?   bmse000483   3  
       5   DSS                ?                   ?   ?                                      ?   Reference   10    ?   ?   uM   ?   ?       ?                                 ?   bmse000483   3  
   stop_

save_


save_sample_conditions_1
   _Sample_condition_list.Sf_category     sample_conditions
   _Sample_condition_list.Sf_framecode    sample_conditions_1
   _Sample_condition_list.Entry_ID        bmse000483
   _Sample_condition_list.ID              1

   loop_
      _Sample_condition_variable.Type
      _Sample_condition_variable.Val
      _Sample_condition_variable.Val_err
      _Sample_condition_variable.Val_units
      _Sample_condition_variable.Entry_ID
      _Sample_condition_variable.Sample_condition_list_ID

       pH            7.4   ?   pH   bmse000483   1  
       temperature   298   ?   K    bmse000483   1  
   stop_

save_


save_software_1
   _Software.Sf_category     software
   _Software.Sf_framecode    software_1
   _Software.Entry_ID        bmse000483
   _Software.ID              1
   _Software.Name            TopSpin
   _Software.Version         2.1
   _Software.Details         ?

   loop_
      _Vendor.Name
      _Vendor.Address
      _Vendor.Electronic_address
      _Vendor.Entry_ID
      _Vendor.Software_ID

      "Bruker Biospin"  ?   ?   bmse000483   1  
   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

       Collection      bmse000483   1  
       Processing      bmse000483   1  
      "Data analysis"  bmse000483   1  
      "Peak picking"   bmse000483   1  
   stop_

save_


save_Bruker_DMX_500
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     Bruker_DMX_500
   _NMR_spectrometer.Entry_ID         bmse000483
   _NMR_spectrometer.ID               1
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            DMX
   _NMR_spectrometer.Field_strength   500

save_


save_experiment_list
   _Experiment_list.Sf_category     experiment_list
   _Experiment_list.Sf_framecode    experiment_list
   _Experiment_list.Entry_ID        bmse000483
   _Experiment_list.ID              1
   _Experiment_list.Details         ?

   loop_
      _Experiment.ID
      _Experiment.Name
      _Experiment.Raw_data_flag
      _Experiment.NMR_spec_expt_ID
      _Experiment.NMR_spec_expt_label
      _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.NMR_spectral_processing_ID
      _Experiment.NMR_spectral_processing_label
      _Experiment.Entry_ID
      _Experiment.Experiment_list_ID

       1   "1D 1H, 0.5 mM"     yes   ?   ?   2  $sample_2    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_500    ?   ?   bmse000483   1  
       2   "1D 1H, 2.0 mM"     yes   ?   ?   3  $sample_3    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_500    ?   ?   bmse000483   1  
       3   "1D 1H"             yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_500    ?   ?   bmse000483   1  
       4   "2D [1H,1H]-TOCSY"  yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_500    ?   ?   bmse000483   1  
       5   "1D 13C"            yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_500    ?   ?   bmse000483   1  
       6   "1D DEPT90"         yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_500    ?   ?   bmse000483   1  
       7   "1D DEPT135"        yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_500    ?   ?   bmse000483   1  
       8   "2D [1H,13C]-HSQC"  yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_500    ?   ?   bmse000483   1  
       9   "2D [1H,13C]-HMBC"  yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_500    ?   ?   bmse000483   1  
       10  "2D [1H,1H]-COSY"   yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_500    ?   ?   bmse000483   1  
   stop_

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

       1    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/1H.5/*                          "Time-domain (raw spectral data)"  ?   bmse000483   1  
       1    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H.5/00.png         "Spectral image"                   ?   bmse000483   1  
       1    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H.5/01.png         "Spectral image"                   ?   bmse000483   1  
       1    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H.5/02.png         "Spectral image"                   ?   bmse000483   1  
       2    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/1H_2/*                          "Time-domain (raw spectral data)"  ?   bmse000483   1  
       2    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H_2/00.png         "Spectral image"                   ?   bmse000483   1  
       2    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H_2/01.png         "Spectral image"                   ?   bmse000483   1  
       2    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H_2/02.png         "Spectral image"                   ?   bmse000483   1  
       3    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/1H/*                            "Time-domain (raw spectral data)"  ?   bmse000483   1  
       3    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H/00.png           "Spectral image"                   ?   bmse000483   1  
       3    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H/01.png           "Spectral image"                   ?   bmse000483   1  
       4    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/HH_TOCSY/*                      "Time-domain (raw spectral data)"  ?   bmse000483   1  
       4    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/HH_TOCSY/00.png     "Spectral image"                   ?   bmse000483   1  
       4    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/HH_TOCSY/01.png     "Spectral image"                   ?   bmse000483   1  
       5    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/13C/*                           "Time-domain (raw spectral data)"  ?   bmse000483   1  
       5    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/13C/00.png          "Spectral image"                   ?   bmse000483   1  
       5    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/13C/01.png          "Spectral image"                   ?   bmse000483   1  
       6    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/DEPT_90/*                       "Time-domain (raw spectral data)"  ?   bmse000483   1  
       6    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/DEPT_90/00.png      "Spectral image"                   ?   bmse000483   1  
       7    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/DEPT_135/*                      "Time-domain (raw spectral data)"  ?   bmse000483   1  
       7    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/DEPT_135/00.png     "Spectral image"                   ?   bmse000483   1  
       7    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/DEPT_135/01.png     "Spectral image"                   ?   bmse000483   1  
       8    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/1H_13C_HSQC/*                   "Time-domain (raw spectral data)"  ?   bmse000483   1  
       8    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H_13C_HSQC/00.png  "Spectral image"                   ?   bmse000483   1  
       8    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H_13C_HSQC/01.png  "Spectral image"                   ?   bmse000483   1  
       9    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/1H_13C_HMBC/*                   "Time-domain (raw spectral data)"  ?   bmse000483   1  
       9    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H_13C_HMBC/00.png  "Spectral image"                   ?   bmse000483   1  
       9    standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/1H_13C_HMBC/01.png  "Spectral image"                   ?   bmse000483   1  
       10   standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/HH_COSY/*                       "Time-domain (raw spectral data)"  ?   bmse000483   1  
       10   standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/HH_COSY/00.png      "Spectral image"                   ?   bmse000483   1  
       10   standards/R_2_Pyrrolidinone_5_carboxylate/nmr/bmse000483/spectra_png/HH_COSY/01.png      "Spectral image"                   ?   bmse000483   1  
   stop_

save_


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        bmse000483
   _Chem_shift_reference.ID              1
   _Chem_shift_reference.Details         ?

   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.External_ref_loc
      _Chem_shift_ref.External_ref_sample_geometry
      _Chem_shift_ref.External_ref_axis
      _Chem_shift_ref.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

       H   1    DSS  "methyl protons"  ppm   0.00   internal   direct   1.000000000   ?   ?   ?   bmse000483   1  
       C   13   DSS  "methyl carbons"  ppm   0.00   internal   direct   1.000000000   ?   ?   ?   bmse000483   1  
   stop_

save_



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

###################################################################
#       Chemical Shift Ambiguity Index Value Definitions          #
#                                                                 #
#   Index Value            Definition                             #
#                                                                 #
#      1             Unique (geminal atoms and geminal methyl     #
#                         groups with identical chemical shifts   #
#                         are assumed to be assigned to           #
#                         stereospecific atoms)                   #
#      2             Ambiguity of geminal atoms or geminal methyl #
#                         proton groups                           #
#      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) #
#      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                      bmse000483
   _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
   _Assigned_chem_shift_list.Error_derivation_method       ?
   _Assigned_chem_shift_list.Details                       ?

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

       1   "1D 1H, 0.5 mM"     1  $sample_1    bmse000483   1  
       2   "1D 1H, 2.0 mM"     1  $sample_1    bmse000483   1  
       3   "1D 1H"             1  $sample_1    bmse000483   1  
       4   "2D [1H,1H]-TOCSY"  1  $sample_1    bmse000483   1  
       5   "1D 13C"            1  $sample_1    bmse000483   1  
       6   "1D DEPT90"         1  $sample_1    bmse000483   1  
       7   "1D DEPT135"        1  $sample_1    bmse000483   1  
       8   "2D [1H,13C]-HSQC"  1  $sample_1    bmse000483   1  
       9   "2D [1H,13C]-HMBC"  1  $sample_1    bmse000483   1  
       10  "2D [1H,1H]-COSY"   1  $sample_1    bmse000483   1  
   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Method_ID
      _Chem_shift_software.Method_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

       1  $software_1    ?   ?   bmse000483   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.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

       1    1   1   1   C5    C   13   59.758    ?   ?   1   ?   ?   ?   C5    ?   bmse000483   1  
       2    1   1   1   C6    C   13   27.585    ?   ?   1   ?   ?   ?   C6    ?   bmse000483   1  
       3    1   1   1   C7    C   13   32.186    ?   ?   1   ?   ?   ?   C7    ?   bmse000483   1  
       4    1   1   1   C8    C   13   184.637   ?   ?   1   ?   ?   ?   C8    ?   bmse000483   1  
       5    1   1   1   C9    C   13   181.004   ?   ?   1   ?   ?   ?   C9    ?   bmse000483   1  
       6    1   1   1   H10   H   1    4.307     ?   ?   1   ?   ?   ?   H10   ?   bmse000483   1  
       7    1   1   1   H11   H   1    2.538     ?   ?   2   ?   ?   ?   H11   ?   bmse000483   1  
       8    1   1   1   H11   H   1    2.125     ?   ?   2   ?   ?   ?   H11   ?   bmse000483   1  
       9    1   1   1   H12   H   1    2.538     ?   ?   2   ?   ?   ?   H12   ?   bmse000483   1  
       10   1   1   1   H12   H   1    2.125     ?   ?   2   ?   ?   ?   H12   ?   bmse000483   1  
       11   1   1   1   H13   H   1    2.417     ?   ?   1   ?   ?   ?   H13   ?   bmse000483   1  
       12   1   1   1   H14   H   1    2.417     ?   ?   1   ?   ?   ?   H14   ?   bmse000483   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   7    bmse000483   1  
       1   9    bmse000483   1  
       2   8    bmse000483   1  
       2   10   bmse000483   1  
   stop_

save_


save_spectral_peak_1H
   _Spectral_peak_list.Sf_category                     spectral_peak_list
   _Spectral_peak_list.Sf_framecode                    spectral_peak_1H
   _Spectral_peak_list.Entry_ID                        bmse000483
   _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                   3
   _Spectral_peak_list.Experiment_name                '1D 1H'
   _Spectral_peak_list.Number_of_spectral_dimensions   1
   _Spectral_peak_list.Details                         ?

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_source_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

       1   H   1  "Full H"  ?   6493.50649350649   ?   ?   bmse000483   1  
   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

       1  $software_1    ?   ?   bmse000483   1  
   stop_

   loop_
      _Peak.ID
      _Peak.Figure_of_merit
      _Peak.Details
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

       1   ?   ?   bmse000483   1  
       2   ?   ?   bmse000483   1  
       3   ?   ?   bmse000483   1  
       4   ?   ?   bmse000483   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   0.5   ?     integration   bmse000483   1  
       2   1     0.5   integration   bmse000483   1  
       3   2     0.5   integration   bmse000483   1  
       4   1     0.5   integration   bmse000483   1  
   stop_

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

       1   1   4.307   ?   ?   ?   dd   bmse000483   1  
       2   1   2.538   ?   ?   ?   m    bmse000483   1  
       3   1   2.417   ?   ?   ?   m    bmse000483   1  
       4   1   2.125   ?   ?   ?   m    bmse000483   1  
   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Set_ID
      _Assigned_peak_chem_shift.Magnetization_linkage_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Figure_of_merit
      _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
      _Assigned_peak_chem_shift.Atom_chem_shift_ID
      _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.Details
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

       1   1   ?   ?   4.307   ?   ?   ?   1   1   1   1   H10   ?   bmse000483   1  
       2   1   ?   ?   2.538   ?   ?   ?   1   1   1   1   H11   ?   bmse000483   1  
       2   1   ?   ?   2.538   ?   ?   ?   1   1   1   1   H12   ?   bmse000483   1  
       3   1   ?   ?   2.417   ?   ?   ?   1   1   1   1   H13   ?   bmse000483   1  
       3   1   ?   ?   2.417   ?   ?   ?   1   1   1   1   H14   ?   bmse000483   1  
       4   1   ?   ?   2.125   ?   ?   ?   1   1   1   1   H11   ?   bmse000483   1  
       4   1   ?   ?   2.125   ?   ?   ?   1   1   1   1   H12   ?   bmse000483   1  
   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

       1    ?   ?   bmse000483   1  
       2    ?   ?   bmse000483   1  
       3    ?   ?   bmse000483   1  
       4    ?   ?   bmse000483   1  
       5    ?   ?   bmse000483   1  
       6    ?   ?   bmse000483   1  
       7    ?   ?   bmse000483   1  
       8    ?   ?   bmse000483   1  
       9    ?   ?   bmse000483   1  
       10   ?   ?   bmse000483   1  
       11   ?   ?   bmse000483   1  
       12   ?   ?   bmse000483   1  
       13   ?   ?   bmse000483   1  
       14   ?   ?   bmse000483   1  
       15   ?   ?   bmse000483   1  
       16   ?   ?   bmse000483   1  
       17   ?   ?   bmse000483   1  
       18   ?   ?   bmse000483   1  
       19   ?   ?   bmse000483   1  
       20   ?   ?   bmse000483   1  
       21   ?   ?   bmse000483   1  
       22   ?   ?   bmse000483   1  
       23   ?   ?   bmse000483   1  
       24   ?   ?   bmse000483   1  
       25   ?   ?   bmse000483   1  
       26   ?   ?   bmse000483   1  
       27   ?   ?   bmse000483   1  
       28   ?   ?   bmse000483   1  
   stop_

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

       1    9.747    ?   Height   bmse000483   1  
       2    10.821   ?   Height   bmse000483   1  
       3    10.801   ?   Height   bmse000483   1  
       4    10.197   ?   Height   bmse000483   1  
       5    3.787    ?   Height   bmse000483   1  
       6    9.917    ?   Height   bmse000483   1  
       7    5.889    ?   Height   bmse000483   1  
       8    12.255   ?   Height   bmse000483   1  
       9    11.250   ?   Height   bmse000483   1  
       10   10.688   ?   Height   bmse000483   1  
       11   8.074    ?   Height   bmse000483   1  
       12   12.199   ?   Height   bmse000483   1  
       13   7.146    ?   Height   bmse000483   1  
       14   7.331    ?   Height   bmse000483   1  
       15   22.316   ?   Height   bmse000483   1  
       16   23.656   ?   Height   bmse000483   1  
       17   42.254   ?   Height   bmse000483   1  
       18   18.834   ?   Height   bmse000483   1  
       19   19.966   ?   Height   bmse000483   1  
       20   18.965   ?   Height   bmse000483   1  
       21   5.855    ?   Height   bmse000483   1  
       22   9.788    ?   Height   bmse000483   1  
       23   7.105    ?   Height   bmse000483   1  
       24   11.048   ?   Height   bmse000483   1  
       25   10.566   ?   Height   bmse000483   1  
       26   11.479   ?   Height   bmse000483   1  
       27   7.199    ?   Height   bmse000483   1  
       28   4.180    ?   Height   bmse000483   1  
   stop_

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

       1    1   4.321   ?   bmse000483   1  
       2    1   4.310   ?   bmse000483   1  
       3    1   4.303   ?   bmse000483   1  
       4    1   4.292   ?   bmse000483   1  
       5    1   2.579   ?   bmse000483   1  
       6    1   2.560   ?   bmse000483   1  
       7    1   2.552   ?   bmse000483   1  
       8    1   2.545   ?   bmse000483   1  
       9    1   2.540   ?   bmse000483   1  
       10   1   2.533   ?   bmse000483   1  
       11   1   2.526   ?   bmse000483   1  
       12   1   2.520   ?   bmse000483   1  
       13   1   2.515   ?   bmse000483   1  
       14   1   2.501   ?   bmse000483   1  
       15   1   2.435   ?   bmse000483   1  
       16   1   2.430   ?   bmse000483   1  
       17   1   2.417   ?   bmse000483   1  
       18   1   2.410   ?   bmse000483   1  
       19   1   2.403   ?   bmse000483   1  
       20   1   2.396   ?   bmse000483   1  
       21   1   2.158   ?   bmse000483   1  
       22   1   2.146   ?   bmse000483   1  
       23   1   2.139   ?   bmse000483   1  
       24   1   2.132   ?   bmse000483   1  
       25   1   2.128   ?   bmse000483   1  
       26   1   2.116   ?   bmse000483   1  
       27   1   2.104   ?   bmse000483   1  
       28   1   2.090   ?   bmse000483   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                        bmse000483
   _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                   5
   _Spectral_peak_list.Experiment_name                '1D 13C'
   _Spectral_peak_list.Number_of_spectral_dimensions   1
   _Spectral_peak_list.Details                         ?

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_source_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

       1   C   13  "Full C"  ?   29761.9047619048   ?   ?   bmse000483   2  
   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

       1  $software_1    ?   ?   bmse000483   2  
   stop_

   loop_
      _Peak.ID
      _Peak.Figure_of_merit
      _Peak.Details
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

       1   ?   ?   bmse000483   2  
       2   ?   ?   bmse000483   2  
       3   ?   ?   bmse000483   2  
       4   ?   ?   bmse000483   2  
       5   ?   ?   bmse000483   2  
   stop_

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

       1   1   184.637   ?   ?   ?   ?   bmse000483   2  
       2   1   181.004   ?   ?   ?   ?   bmse000483   2  
       3   1   59.758    ?   ?   ?   ?   bmse000483   2  
       4   1   32.186    ?   ?   ?   ?   bmse000483   2  
       5   1   27.585    ?   ?   ?   ?   bmse000483   2  
   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Set_ID
      _Assigned_peak_chem_shift.Magnetization_linkage_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Figure_of_merit
      _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
      _Assigned_peak_chem_shift.Atom_chem_shift_ID
      _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.Details
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

       1   1   ?   ?   184.637   ?   ?   ?   1   1   1   1   C8   ?   bmse000483   2  
       2   1   ?   ?   181.004   ?   ?   ?   1   1   1   1   C9   ?   bmse000483   2  
       3   1   ?   ?   59.758    ?   ?   ?   1   1   1   1   C5   ?   bmse000483   2  
       4   1   ?   ?   32.186    ?   ?   ?   1   1   1   1   C7   ?   bmse000483   2  
       5   1   ?   ?   27.585    ?   ?   ?   1   1   1   1   C6   ?   bmse000483   2  
   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

       1   ?   ?   bmse000483   2  
       2   ?   ?   bmse000483   2  
       3   ?   ?   bmse000483   2  
       4   ?   ?   bmse000483   2  
       5   ?   ?   bmse000483   2  
   stop_

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

       1   39.092    ?   Height   bmse000483   2  
       2   37.955    ?   Height   bmse000483   2  
       3   99.512    ?   Height   bmse000483   2  
       4   102.603   ?   Height   bmse000483   2  
       5   101.444   ?   Height   bmse000483   2  
   stop_

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

       1   1   184.660   ?   bmse000483   2  
       2   1   181.024   ?   bmse000483   2  
       3   1   59.774    ?   bmse000483   2  
       4   1   32.204    ?   bmse000483   2  
       5   1   27.604    ?   bmse000483   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                        bmse000483
   _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                   6
   _Spectral_peak_list.Experiment_name                '1D DEPT90'
   _Spectral_peak_list.Number_of_spectral_dimensions   1
   _Spectral_peak_list.Details                         ?

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_source_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

       1   C   13  "Full C"  ?   29761.9047619048   ?   ?   bmse000483   3  
   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

       1  $software_1    ?   ?   bmse000483   3  
   stop_

   loop_
      _Peak.ID
      _Peak.Figure_of_merit
      _Peak.Details
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

       1   ?   ?   bmse000483   3  
   stop_

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

       1   1   59.765   ?   ?   ?   ?   bmse000483   3  
   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Set_ID
      _Assigned_peak_chem_shift.Magnetization_linkage_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Figure_of_merit
      _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
      _Assigned_peak_chem_shift.Atom_chem_shift_ID
      _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.Details
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

       1   1   ?   ?   59.765   ?   ?   ?   1   1   1   1   C5   ?   bmse000483   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                        bmse000483
   _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                   7
   _Spectral_peak_list.Experiment_name                '1D DEPT135'
   _Spectral_peak_list.Number_of_spectral_dimensions   1
   _Spectral_peak_list.Details                         ?

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_source_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

       1   C   13  "Full C"  ?   29761.9047619048   ?   ?   bmse000483   4  
   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

       1  $software_1    ?   ?   bmse000483   4  
   stop_

   loop_
      _Peak.ID
      _Peak.Figure_of_merit
      _Peak.Details
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

       1   ?   ?   bmse000483   4  
       2   ?   ?   bmse000483   4  
       3   ?   ?   bmse000483   4  
   stop_

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

       1   1   59.756   ?   positive   ?   ?   bmse000483   4  
       2   1   32.185   ?   negative   ?   ?   bmse000483   4  
       3   1   27.583   ?   negative   ?   ?   bmse000483   4  
   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Set_ID
      _Assigned_peak_chem_shift.Magnetization_linkage_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Figure_of_merit
      _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
      _Assigned_peak_chem_shift.Atom_chem_shift_ID
      _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.Details
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

       1   1   ?   ?   59.756   ?   ?   ?   1   1   1   1   C5   ?   bmse000483   4  
       2   1   ?   ?   32.185   ?   ?   ?   1   1   1   1   C7   ?   bmse000483   4  
       3   1   ?   ?   27.583   ?   ?   ?   1   1   1   1   C6   ?   bmse000483   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                        bmse000483
   _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                   8
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HSQC'
   _Spectral_peak_list.Number_of_spectral_dimensions   2
   _Spectral_peak_list.Details                         ?

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_source_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

       1   H   1   "Full H"  ?   6493.50649350649   ?   ?   bmse000483   5  
       2   C   13  "Full C"  ?   18854.049891114    ?   ?   bmse000483   5  
   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

       1  $software_1    ?   ?   bmse000483   5  
   stop_

   loop_
      _Peak.ID
      _Peak.Figure_of_merit
      _Peak.Details
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

       1   ?   ?   bmse000483   5  
       2   ?   ?   bmse000483   5  
       3   ?   ?   bmse000483   5  
       4   ?   ?   bmse000483   5  
       5   ?   ?   bmse000483   5  
   stop_

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

       1   1   4.305    ?   ?   ?   1JCH   bmse000483   5  
       1   2   59.755   ?   ?   ?   1JCH   bmse000483   5  
       2   1   2.419    ?   ?   ?   1JCH   bmse000483   5  
       2   2   32.174   ?   ?   ?   1JCH   bmse000483   5  
       3   1   2.54     ?   ?   ?   1JCH   bmse000483   5  
       3   2   27.56    ?   ?   ?   1JCH   bmse000483   5  
       4   1   2.124    ?   ?   ?   1JCH   bmse000483   5  
       4   2   27.584   ?   ?   ?   1JCH   bmse000483   5  
       5   1   4.295    ?   ?   ?   LR     bmse000483   5  
       5   2   27.707   ?   ?   ?   LR     bmse000483   5  
   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Set_ID
      _Assigned_peak_chem_shift.Magnetization_linkage_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Figure_of_merit
      _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
      _Assigned_peak_chem_shift.Atom_chem_shift_ID
      _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.Details
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

       1   1   ?   ?   4.305    ?   ?   ?   1   1   1   1   H10   ?   bmse000483   5  
       1   2   ?   ?   59.755   ?   ?   ?   1   1   1   1   C5    ?   bmse000483   5  
       2   1   ?   ?   2.419    ?   ?   ?   1   1   1   1   H13   ?   bmse000483   5  
       2   1   ?   ?   2.419    ?   ?   ?   1   1   1   1   H14   ?   bmse000483   5  
       2   2   ?   ?   32.174   ?   ?   ?   1   1   1   1   C7    ?   bmse000483   5  
       3   1   ?   ?   2.54     ?   ?   ?   1   1   1   1   H11   ?   bmse000483   5  
       3   1   ?   ?   2.54     ?   ?   ?   1   1   1   1   H12   ?   bmse000483   5  
       3   2   ?   ?   27.56    ?   ?   ?   1   1   1   1   C6    ?   bmse000483   5  
       4   1   ?   ?   2.124    ?   ?   ?   1   1   1   1   H11   ?   bmse000483   5  
       4   1   ?   ?   2.124    ?   ?   ?   1   1   1   1   H12   ?   bmse000483   5  
       4   2   ?   ?   27.584   ?   ?   ?   1   1   1   1   C6    ?   bmse000483   5  
       5   1   ?   ?   4.295    ?   ?   ?   1   1   1   1   H10   ?   bmse000483   5  
       5   2   ?   ?   27.707   ?   ?   ?   1   1   1   1   C6    ?   bmse000483   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                        bmse000483
   _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                   9
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HMBC'
   _Spectral_peak_list.Number_of_spectral_dimensions   2
   _Spectral_peak_list.Details                         ?

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_source_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

       1   H   1   "Full H"  ?   6493.50649350649   ?   ?   bmse000483   6  
       2   C   13  "Full C"  ?   29664.5950108848   ?   ?   bmse000483   6  
   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

       1  $software_1    ?   ?   bmse000483   6  
   stop_

   loop_
      _Peak.ID
      _Peak.Figure_of_merit
      _Peak.Details
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

       1   ?   ?   bmse000483   6  
       2   ?   ?   bmse000483   6  
       3   ?   ?   bmse000483   6  
       4   ?   ?   bmse000483   6  
       5   ?   ?   bmse000483   6  
   stop_

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

       1   1   2.539     ?   ?   ?   LR   bmse000483   6  
       1   2   184.523   ?   ?   ?   LR   bmse000483   6  
       2   1   2.418     ?   ?   ?   LR   bmse000483   6  
       2   2   184.553   ?   ?   ?   LR   bmse000483   6  
       3   1   2.124     ?   ?   ?   LR   bmse000483   6  
       3   2   184.598   ?   ?   ?   LR   bmse000483   6  
       4   1   2.542     ?   ?   ?   LR   bmse000483   6  
       4   2   180.781   ?   ?   ?   LR   bmse000483   6  
       5   1   2.125     ?   ?   ?   LR   bmse000483   6  
       5   2   180.855   ?   ?   ?   LR   bmse000483   6  
   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Set_ID
      _Assigned_peak_chem_shift.Magnetization_linkage_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Figure_of_merit
      _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
      _Assigned_peak_chem_shift.Atom_chem_shift_ID
      _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.Details
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

       1   1   ?   ?   2.539     ?   ?   ?   1   1   1   1   H11   ?   bmse000483   6  
       1   1   ?   ?   2.539     ?   ?   ?   1   1   1   1   H12   ?   bmse000483   6  
       1   2   ?   ?   184.523   ?   ?   ?   1   1   1   1   C8    ?   bmse000483   6  
       2   1   ?   ?   2.418     ?   ?   ?   1   1   1   1   H13   ?   bmse000483   6  
       2   1   ?   ?   2.418     ?   ?   ?   1   1   1   1   H14   ?   bmse000483   6  
       2   2   ?   ?   184.553   ?   ?   ?   1   1   1   1   C8    ?   bmse000483   6  
       3   1   ?   ?   2.124     ?   ?   ?   1   1   1   1   H11   ?   bmse000483   6  
       3   1   ?   ?   2.124     ?   ?   ?   1   1   1   1   H12   ?   bmse000483   6  
       3   2   ?   ?   184.598   ?   ?   ?   1   1   1   1   C8    ?   bmse000483   6  
       4   1   ?   ?   2.542     ?   ?   ?   1   1   1   1   H11   ?   bmse000483   6  
       4   1   ?   ?   2.542     ?   ?   ?   1   1   1   1   H12   ?   bmse000483   6  
       4   2   ?   ?   180.781   ?   ?   ?   1   1   1   1   C9    ?   bmse000483   6  
       5   1   ?   ?   2.125     ?   ?   ?   1   1   1   1   H11   ?   bmse000483   6  
       5   1   ?   ?   2.125     ?   ?   ?   1   1   1   1   H12   ?   bmse000483   6  
       5   2   ?   ?   180.855   ?   ?   ?   1   1   1   1   C9    ?   bmse000483   6  
   stop_

save_