data_bmse000247

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000247
   _Entry.Title                         D_glucosamine
   _Entry.Version_type                  update
   _Entry.Submission_date               2006-02-23
   _Entry.Accession_date                2006-02-23
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2006-02-23
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.21
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000247
   _Entry.BMRB_internal_directory_name  D_glucosamine

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

     1   Qiu    Cui        ?    bmse000247    
     2   Ian    Lewis      ?    bmse000247    
     3   Mark   Anderson   E.   bmse000247    
     4   John   Markley    L.   bmse000247    

   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   bmse000247    

   stop_

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

     1    .   .   2006-02-23   2006-02-23   original   BMRB   'Original spectra from MMC'                                                            bmse000247    
     2    .   .   2007-07-13   2006-02-23   update     BMRB   '_Chem_comp_atom loop added to chem_comp saveframe'                                    bmse000247    
     3    .   .   2007-09-11   2006-02-23   update     BMRB   'STAR format corrections'                                                              bmse000247    
     4    .   .   2008-03-17   2006-02-23   update     BMRB   'Added, optionally populated, loop value _Peak_char.Coupling_pattern'                  bmse000247    
     5    .   .   2008-10-21   2006-02-23   update     BMRB   'Added assembly and entity information'                                                bmse000247    
     6    .   .   2008-11-03   2006-02-23   update     BMRB   'Altered tag names due to dictionary update'                                           bmse000247    
     7    .   .   2009-07-20   2006-02-23   update     BMRB   'Updated the InChI string to match PubChem'                                            bmse000247    
     8    .   .   2010-10-08   2006-02-23   update     BMRB   'Removed empty loops for database compliance'                                          bmse000247    
     9    .   .   2010-11-09   2006-02-23   update     BMRB   'Reset sweep widths to those found in parameter files'                                 bmse000247    
     10   .   .   2010-11-30   2006-02-23   update     BMRB   'Added 1 PDB ID to Chem_comp_db_link'                                                  bmse000247    
     11   .   .   2011-01-31   2006-02-23   update     BMRB   'Reset Formula_mono_iso_wt_13C_15N'                                                    bmse000247    
     12   .   .   2011-04-04   2006-02-23   update     BMRB   'Added Provenance tag to chem_comp'                                                    bmse000247    
     13   .   .   2011-04-07   2006-02-23   update     BMRB   'Removed/fixed empty _Assigned_peak_chem_shift loops'                                  bmse000247    
     14   .   .   2011-04-11   2006-02-23   update     BMRB   'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char'                  bmse000247    
     15   .   .   2011-09-09   2006-02-23   update     BMRB   'Brought up to date with latest Dictionary'                                            bmse000247    
     16   .   .   2011-09-21   2006-02-23   update     BMRB   'Added base dir to data file path'                                                     bmse000247    
     17   .   .   2011-12-14   2006-02-23   update     BMRB   'Set Assembly.Name to match Chem_comp.name'                                            bmse000247    
     18   .   .   2012-09-13   2006-02-23   update     BMRB   'Added PubChem SID 111677736 to database loop'                                         bmse000247    
     19   .   .   2012-10-17   2006-02-23   update     BMRB   'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000247    
     20   .   .   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000247    
     21   .   .   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse000247    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000247
   _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.   bmse000247   1    
     2    T.   Barrett      T.   ?    bmse000247   1    
     3    D.   Benson       D.   A.   bmse000247   1    
     4    S.   Bryant       S.   H.   bmse000247   1    
     5    K.   Canese       K.   ?    bmse000247   1    
     6    V.   Chetvenin    V.   ?    bmse000247   1    
     7    D.   Church       D.   M.   bmse000247   1    
     8    M.   DiCuccio     M.   ?    bmse000247   1    
     9    R.   Edgar        R.   ?    bmse000247   1    
     10   S.   Federhen     S.   ?    bmse000247   1    
     11   L.   Geer         L.   Y.   bmse000247   1    
     12   W.   Helmberg     W.   ?    bmse000247   1    
     13   Y.   Kapustin     Y.   ?    bmse000247   1    
     14   D.   Kenton       D.   L.   bmse000247   1    
     15   O.   Khovayko     O.   ?    bmse000247   1    
     16   D.   Lipman       D.   J.   bmse000247   1    
     17   T.   Madden       T.   L.   bmse000247   1    
     18   D.   Maglott      D.   R.   bmse000247   1    
     19   J.   Ostell       J.   ?    bmse000247   1    
     20   K.   Pruitt       K.   D.   bmse000247   1    
     21   G.   Schuler      G.   D.   bmse000247   1    
     22   L.   Schriml      L.   M.   bmse000247   1    
     23   E.   Sequeira     E.   ?    bmse000247   1    
     24   S.   Sherry       S.   T.   bmse000247   1    
     25   K.   Sirotkin     K.   ?    bmse000247   1    
     26   A.   Souvorov     A.   ?    bmse000247   1    
     27   G.   Starchenko   G.   ?    bmse000247   1    
     28   T.   Suzek        T.   O.   bmse000247   1    
     29   R.   Tatusov      R.   ?    bmse000247   1    
     30   T.   Tatusova     T.   A.   bmse000247   1    
     31   L.   Bagner       L.   ?    bmse000247   1    
     32   E.   Yaschenko    E.   ?    bmse000247   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000247
   _Assembly.ID                    1
   _Assembly.Name                  D-Glucosamine
   _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   D_glucosamine   1   $D_glucosamine   yes   native   no   no   bmse000247   1    

   stop_

save_

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

save_D_glucosamine
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     D_glucosamine
   _Entity.Entry_ID                         bmse000247
   _Entity.ID                               1
   _Entity.Name                             D-Glucosamine
   _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   bmse000247   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      bmse000247
   _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   $D_glucosamine   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000247   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      bmse000247
   _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   $D_glucosamine   'chemical synthesis'   bmse000247   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                     bmse000247
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         D-Glucosamine
   _Chem_comp.Type                         non-polymer
   _Chem_comp.InChI_code                   InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     no
   _Chem_comp.Formula                      'C6 H13 N O5'
   _Chem_comp.Formula_weight               179.1711200000
   _Chem_comp.Formula_mono_iso_wt_nat      179.079372533
   _Chem_comp.Formula_mono_iso_wt_13C      185.09950156
   _Chem_comp.Formula_mono_iso_wt_15N      180.076407426
   _Chem_comp.Formula_mono_iso_wt_13C_15N  186.096536453
   _Chem_comp.Image_file_name              bmse000247.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000247.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

     D-Glucosamine                          synonym   bmse000247   1    
     'D-Glucose, 2-amino-2-deoxy-'          synonym   bmse000247   1    
     GLUCOSAMINE                            synonym   bmse000247   1    
     beta-D-Glucosamine                     synonym   bmse000247   1    
     2-Amino-2-deoxyglucose                 synonym   bmse000247   1    
     Chitosamine                            synonym   bmse000247   1    
     2-Amino-2-deoxy-D-glucose              synonym   bmse000247   1    
     'Glucosamine [USAN:INN]'               synonym   bmse000247   1    
     2-Amino-2-deoxy-beta-D-glucopyranose   synonym   bmse000247   1    
     'Glucosaminum [INN-Latin]'             synonym   bmse000247   1    
     'Glucosamina [INN-Spanish]'            synonym   bmse000247   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/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1
;
INCHI   na       na      bmse000247   1    
     InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1    INCHI   ALATIS   3.003   bmse000247   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,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol             IUPAC               bmse000247   1    
     (2R,3R,4R,5S,6R)-3-amino-6-methylol-tetrahydropyran-2,4,5-triol         IUPAC_TRADITIONAL   bmse000247   1    
     (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol   IUPAC_CAS           bmse000247   1    
     (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol   IUPAC_OPENEYE       bmse000247   1    
     (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol             IUPAC_SYSTEMATIC    bmse000247   1    

   stop_

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

     isomeric    C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O   bmse000247   1    
     canonical   C(C1C(C(C(C(O1)O)N)O)O)O                          bmse000247   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

     C5    C   3.4030   0.9050    1    bmse000247   1    
     C3    C   4.2690   1.4050    2    bmse000247   1    
     C6    C   5.1350   0.9050    3    bmse000247   1    
     O12   O   5.1350   -0.0950   4    bmse000247   1    
     C2    C   4.2690   -0.5950   5    bmse000247   1    
     C4    C   3.4030   -0.0950   6    bmse000247   1    
     C1    C   4.2690   -1.5950   7    bmse000247   1    
     O8    O   5.1350   -2.0950   8    bmse000247   1    
     O10   O   2.5369   1.4050    9    bmse000247   1    
     O9    O   2.5369   -0.5950   10   bmse000247   1    
     N7    N   4.2690   2.4050    11   bmse000247   1    
     O11   O   6.0010   1.4050    12   bmse000247   1    
     H18   H   3.4030   1.5250    13   bmse000247   1    
     H16   H   4.8059   1.7150    14   bmse000247   1    
     H19   H   5.1350   1.5250    15   bmse000247   1    
     H15   H   4.8059   -0.9050   16   bmse000247   1    
     H17   H   2.8660   0.2150    17   bmse000247   1    
     H13   H   3.6584   -1.4873   18   bmse000247   1    
     H14   H   4.0569   -2.1776   19   bmse000247   1    
     H22   H   5.1350   -2.7150   20   bmse000247   1    
     H24   H   2.0000   1.0950    21   bmse000247   1    
     H23   H   2.5369   -1.2150   22   bmse000247   1    
     H20   H   4.8059   2.7150    23   bmse000247   1    
     H21   H   3.7321   2.7150    24   bmse000247   1    
     H25   H   6.5380   1.0950    25   bmse000247   1    

   stop_

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

     C5    C1    BMRB     bmse000247   1    
     C3    C2    BMRB     bmse000247   1    
     C6    C3    BMRB     bmse000247   1    
     O12   O4    BMRB     bmse000247   1    
     C2    C5    BMRB     bmse000247   1    
     C4    C6    BMRB     bmse000247   1    
     C1    C7    BMRB     bmse000247   1    
     O8    O8    BMRB     bmse000247   1    
     O10   O9    BMRB     bmse000247   1    
     O9    O10   BMRB     bmse000247   1    
     N7    N11   BMRB     bmse000247   1    
     O11   O12   BMRB     bmse000247   1    
     H18   H13   BMRB     bmse000247   1    
     H16   H14   BMRB     bmse000247   1    
     H19   H15   BMRB     bmse000247   1    
     H15   H16   BMRB     bmse000247   1    
     H17   H17   BMRB     bmse000247   1    
     H13   H18   BMRB     bmse000247   1    
     H14   H19   BMRB     bmse000247   1    
     H22   H20   BMRB     bmse000247   1    
     H24   H21   BMRB     bmse000247   1    
     H23   H22   BMRB     bmse000247   1    
     H20   H23   BMRB     bmse000247   1    
     H21   H24   BMRB     bmse000247   1    
     H25   H25   BMRB     bmse000247   1    
     C5    C5    ALATIS   bmse000247   1    
     C3    C3    ALATIS   bmse000247   1    
     C6    C6    ALATIS   bmse000247   1    
     O12   O12   ALATIS   bmse000247   1    
     C2    C2    ALATIS   bmse000247   1    
     C4    C4    ALATIS   bmse000247   1    
     C1    C1    ALATIS   bmse000247   1    
     O8    O8    ALATIS   bmse000247   1    
     O10   O10   ALATIS   bmse000247   1    
     O9    O9    ALATIS   bmse000247   1    
     N7    N7    ALATIS   bmse000247   1    
     O11   O11   ALATIS   bmse000247   1    
     H18   H18   ALATIS   bmse000247   1    
     H16   H16   ALATIS   bmse000247   1    
     H19   H19   ALATIS   bmse000247   1    
     H15   H15   ALATIS   bmse000247   1    
     H17   H17   ALATIS   bmse000247   1    
     H13   H13   ALATIS   bmse000247   1    
     H14   H14   ALATIS   bmse000247   1    
     H22   H22   ALATIS   bmse000247   1    
     H24   H24   ALATIS   bmse000247   1    
     H23   H23   ALATIS   bmse000247   1    
     H20   H20   ALATIS   bmse000247   1    
     H21   H21   ALATIS   bmse000247   1    
     H25   H25   ALATIS   bmse000247   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   C5    C3    bmse000247   1    
     2    covalent   SING   C5    C4    bmse000247   1    
     3    covalent   SING   C5    O10   bmse000247   1    
     4    covalent   SING   C5    H18   bmse000247   1    
     5    covalent   SING   C3    C6    bmse000247   1    
     6    covalent   SING   C3    N7    bmse000247   1    
     7    covalent   SING   C3    H16   bmse000247   1    
     8    covalent   SING   C6    O12   bmse000247   1    
     9    covalent   SING   C6    O11   bmse000247   1    
     10   covalent   SING   C6    H19   bmse000247   1    
     11   covalent   SING   O12   C2    bmse000247   1    
     12   covalent   SING   C2    C4    bmse000247   1    
     13   covalent   SING   C2    C1    bmse000247   1    
     14   covalent   SING   C2    H15   bmse000247   1    
     15   covalent   SING   C4    O9    bmse000247   1    
     16   covalent   SING   C4    H17   bmse000247   1    
     17   covalent   SING   C1    O8    bmse000247   1    
     18   covalent   SING   C1    H13   bmse000247   1    
     19   covalent   SING   C1    H14   bmse000247   1    
     20   covalent   SING   O8    H22   bmse000247   1    
     21   covalent   SING   O10   H24   bmse000247   1    
     22   covalent   SING   O9    H23   bmse000247   1    
     23   covalent   SING   N7    H20   bmse000247   1    
     24   covalent   SING   N7    H21   bmse000247   1    
     25   covalent   SING   O11   H25   bmse000247   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                          111677736       sid                    D-Glucosamine   'matching entry'   bmse000247   1    
     no   PubChem                          10546           sid                    D-Glucosamine   'matching entry'   bmse000247   1    
     no   PubChem                          161872          sid                    D-Glucosamine   'matching entry'   bmse000247   1    
     no   PubChem                          18897           cid                    D-Glucosamine   'matching entry'   bmse000247   1    
     no   PubChem                          3623            sid                    D-Glucosamine   'matching entry'   bmse000247   1    
     no   PubChem                          439213          cid                    D-Glucosamine   'matching entry'   bmse000247   1    
     no   KEGG                             C00329          'compound ID'          D-Glucosamine   'matching entry'   bmse000247   1    
     no   'CAS Registry'                   3416-24-8       'registry number'      D-Glucosamine   'matching entry'   bmse000247   1    
     no   'CAS Registry'                   2351-15-7       'registry number'      D-Glucosamine   'matching entry'   bmse000247   1    
     no   'CAS Registry'                   58-87-7         'registry number'      D-Glucosamine   'matching entry'   bmse000247   1    
     no   'CAS Registry'                   58267-75-7      'registry number'      D-Glucosamine   'matching entry'   bmse000247   1    
     no   CHEBI                            17315           ?                      D-Glucosamine   'matching entry'   bmse000247   1    
     no   EINECS                           222-311-2       ?                      D-Glucosamine   'matching entry'   bmse000247   1    
     no   'Beilstein Handbook Reference'   4-04-00-02017   ?                      D-Glucosamine   'matching entry'   bmse000247   1    
     no   PDB                              GCS             'Chemical Component'   D-Glucosamine   'matching entry'   bmse000247   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   bmse000247   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000247
   _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.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

     1   D-Glucosamine        'natural abundance'   1   $D_glucosamine   Solute      100   mM   Acros   'D-Glucosamine hydrochloride'   119900100   bmse000247   1    
     2   D2O                  ?                     1   ?                Solvent     100   %    ?       ?                               ?           bmse000247   1    
     3   'sodium phosphate'   ?                     1   ?                Buffer      50    mM   ?       ?                               ?           bmse000247   1    
     4   'sodium azide'       ?                     1   ?                Cytocide    500   uM   ?       ?                               ?           bmse000247   1    
     5   DSS                  ?                     1   ?                Reference   500   uM   ?       ?                               ?           bmse000247   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      bmse000247
   _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   bmse000247   1    
     temperature   298   K    bmse000247   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000247
   _Software.ID            1
   _Software.Name          NMRPipe

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax'   bmse000247   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Processing   bmse000247   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000247
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000247   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000247   2    
     Processing        bmse000247   2    
     'Data analysis'   bmse000247   2    
     'Peak picking'    bmse000247   2    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      bmse000247
   _Software.ID            3
   _Software.Name          NMRDraw
   _Software.Version       2.3

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax'   bmse000247   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000247   3    
     'Peak picking'    bmse000247   3    

   stop_

save_

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

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

save_Bruker_DMX_400
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_400
   _NMR_spectrometer.Entry_ID        bmse000247
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  400

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse000247
   _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_400   bmse000247   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000247   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000247   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000247   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000247   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000247   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'   bmse000247   1    
     1   1H.list            text/plain       nmr/set01/transitions   'Peak list'                  bmse000247   1    
     1   1H.png             image/png        nmr/set01/spectra       'Spectral image'             bmse000247   1    
     2   HH_TOCSY           text/directory   nmr/set01/              'NMR experiment directory'   bmse000247   1    
     2   HH_TOCSY.list      text/plain       nmr/set01/transitions   'Peak list'                  bmse000247   1    
     2   HH_TOCSY.png       image/png        nmr/set01/spectra       'Spectral image'             bmse000247   1    
     3   13C                text/directory   nmr/set01/              'NMR experiment directory'   bmse000247   1    
     3   13C.list           text/plain       nmr/set01/transitions   'Peak list'                  bmse000247   1    
     3   13C.png            image/png        nmr/set01/spectra       'Spectral image'             bmse000247   1    
     4   DEPT_90            text/directory   nmr/set01/              'NMR experiment directory'   bmse000247   1    
     4   DEPT_90.list       text/plain       nmr/set01/transitions   'Peak list'                  bmse000247   1    
     4   DEPT_90.png        image/png        nmr/set01/spectra       'Spectral image'             bmse000247   1    
     5   DEPT_135           text/directory   nmr/set01/              'NMR experiment directory'   bmse000247   1    
     5   DEPT_135.list      text/plain       nmr/set01/transitions   'Peak list'                  bmse000247   1    
     5   DEPT_135.png       image/png        nmr/set01/spectra       'Spectral image'             bmse000247   1    
     6   1H_13C_HSQC        text/directory   nmr/set01/              'NMR experiment directory'   bmse000247   1    
     6   1H_13C_HSQC.list   text/plain       nmr/set01/transitions   'Peak list'                  bmse000247   1    
     6   1H_13C_HSQC.png    image/png        nmr/set01/spectra       'Spectral image'             bmse000247   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      bmse000247
   _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   bmse000247   1    
     C   13   DSS   'methyl protons'   ppm   0.00   ?          indirect   0.251449530   bmse000247   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                       bmse000247
   _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'   4807.69230769231   bmse000247   1    

   stop_

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

     2   $software_2   bmse000247   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000247   1    
     2    bmse000247   1    
     3    bmse000247   1    
     4    bmse000247   1    
     5    bmse000247   1    
     6    bmse000247   1    
     7    bmse000247   1    
     8    bmse000247   1    
     9    bmse000247   1    
     10   bmse000247   1    
     11   bmse000247   1    
     12   bmse000247   1    
     13   bmse000247   1    
     14   bmse000247   1    
     15   bmse000247   1    
     16   bmse000247   1    
     17   bmse000247   1    
     18   bmse000247   1    
     19   bmse000247   1    
     20   bmse000247   1    
     21   bmse000247   1    
     22   bmse000247   1    
     23   bmse000247   1    
     24   bmse000247   1    
     25   bmse000247   1    
     26   bmse000247   1    
     27   bmse000247   1    
     28   bmse000247   1    
     29   bmse000247   1    
     30   bmse000247   1    

   stop_

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

     1    10.64   Height   bmse000247   1    
     2    10.77   Height   bmse000247   1    
     3    15.87   Height   bmse000247   1    
     4    4.06    Height   bmse000247   1    
     5    9.30    Height   bmse000247   1    
     6    11.77   Height   bmse000247   1    
     7    12.50   Height   bmse000247   1    
     8    6.55    Height   bmse000247   1    
     9    8.21    Height   bmse000247   1    
     10   6.62    Height   bmse000247   1    
     11   3.72    Height   bmse000247   1    
     12   5.75    Height   bmse000247   1    
     13   4.91    Height   bmse000247   1    
     14   3.02    Height   bmse000247   1    
     15   3.29    Height   bmse000247   1    
     16   3.24    Height   bmse000247   1    
     17   5.40    Height   bmse000247   1    
     18   4.50    Height   bmse000247   1    
     19   1.81    Height   bmse000247   1    
     20   8.58    Height   bmse000247   1    
     21   10.47   Height   bmse000247   1    
     22   7.71    Height   bmse000247   1    
     23   2.18    Height   bmse000247   1    
     24   6.05    Height   bmse000247   1    
     25   6.07    Height   bmse000247   1    
     26   5.61    Height   bmse000247   1    
     27   5.54    Height   bmse000247   1    
     28   4.02    Height   bmse000247   1    
     29   5.03    Height   bmse000247   1    
     30   3.62    Height   bmse000247   1    

   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   5.4155   bmse000247   1    
     2    1   5.4068   bmse000247   1    
     3    1   4.8351   bmse000247   1    
     4    1   3.9110   bmse000247   1    
     5    1   3.8842   bmse000247   1    
     6    1   3.8605   bmse000247   1    
     7    1   3.8315   bmse000247   1    
     8    1   3.8124   bmse000247   1    
     9    1   3.7991   bmse000247   1    
     10   1   3.7861   bmse000247   1    
     11   1   3.7680   bmse000247   1    
     12   1   3.7585   bmse000247   1    
     13   1   3.7453   bmse000247   1    
     14   1   3.7281   bmse000247   1    
     15   1   3.7144   bmse000247   1    
     16   1   3.6169   bmse000247   1    
     17   1   3.5949   bmse000247   1    
     18   1   3.5694   bmse000247   1    
     19   1   3.5165   bmse000247   1    
     20   1   3.4900   bmse000247   1    
     21   1   3.4650   bmse000247   1    
     22   1   3.4385   bmse000247   1    
     23   1   3.4135   bmse000247   1    
     24   1   3.2157   bmse000247   1    
     25   1   3.2068   bmse000247   1    
     26   1   3.1894   bmse000247   1    
     27   1   3.1804   bmse000247   1    
     28   1   2.8831   bmse000247   1    
     29   1   2.8618   bmse000247   1    
     30   1   2.8363   bmse000247   1    

   stop_

save_

save_spectral_peak_HH_TOCSY
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_HH_TOCSY
   _Spectral_peak_list.Entry_ID                       bmse000247
   _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                  2
   _Spectral_peak_list.Experiment_name                '2D [1H,1H]-TOCSY'
   _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'   4807.69230769231   bmse000247   2    
     2   H   1   'Full H'   1320.43706466841   bmse000247   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   bmse000247   2    
     3   $software_3   bmse000247   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000247   2    
     2    bmse000247   2    
     3    bmse000247   2    
     4    bmse000247   2    
     5    bmse000247   2    
     6    bmse000247   2    
     7    bmse000247   2    
     8    bmse000247   2    
     9    bmse000247   2    
     10   bmse000247   2    
     11   bmse000247   2    
     12   bmse000247   2    
     13   bmse000247   2    
     14   bmse000247   2    
     15   bmse000247   2    
     16   bmse000247   2    
     17   bmse000247   2    
     18   bmse000247   2    
     19   bmse000247   2    
     20   bmse000247   2    
     21   bmse000247   2    
     22   bmse000247   2    
     23   bmse000247   2    
     24   bmse000247   2    
     25   bmse000247   2    
     26   bmse000247   2    
     27   bmse000247   2    
     28   bmse000247   2    
     29   bmse000247   2    
     30   bmse000247   2    
     31   bmse000247   2    
     32   bmse000247   2    
     33   bmse000247   2    
     34   bmse000247   2    
     35   bmse000247   2    
     36   bmse000247   2    
     37   bmse000247   2    
     38   bmse000247   2    
     39   bmse000247   2    
     40   bmse000247   2    
     41   bmse000247   2    
     42   bmse000247   2    
     43   bmse000247   2    
     44   bmse000247   2    
     45   bmse000247   2    
     46   bmse000247   2    
     47   bmse000247   2    
     48   bmse000247   2    
     49   bmse000247   2    
     50   bmse000247   2    
     51   bmse000247   2    
     52   bmse000247   2    
     53   bmse000247   2    
     54   bmse000247   2    
     55   bmse000247   2    
     56   bmse000247   2    
     57   bmse000247   2    
     58   bmse000247   2    
     59   bmse000247   2    
     60   bmse000247   2    
     61   bmse000247   2    
     62   bmse000247   2    
     63   bmse000247   2    
     64   bmse000247   2    
     65   bmse000247   2    
     66   bmse000247   2    
     67   bmse000247   2    
     68   bmse000247   2    
     69   bmse000247   2    
     70   bmse000247   2    
     71   bmse000247   2    
     72   bmse000247   2    
     73   bmse000247   2    
     74   bmse000247   2    
     75   bmse000247   2    
     76   bmse000247   2    
     77   bmse000247   2    
     78   bmse000247   2    
     79   bmse000247   2    
     80   bmse000247   2    
     81   bmse000247   2    
     82   bmse000247   2    
     83   bmse000247   2    
     84   bmse000247   2    
     85   bmse000247   2    
     86   bmse000247   2    
     87   bmse000247   2    
     88   bmse000247   2    
     89   bmse000247   2    
     90   bmse000247   2    
     91   bmse000247   2    
     92   bmse000247   2    
     93   bmse000247   2    
     94   bmse000247   2    
     95   bmse000247   2    
     96   bmse000247   2    
     97   bmse000247   2    

   stop_

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

     1    5.856432e+06   Height   bmse000247   2    
     1    3.734536e+07   Volume   bmse000247   2    
     2    7.559451e+05   Height   bmse000247   2    
     2    6.220087e+06   Volume   bmse000247   2    
     3    2.632483e+05   Height   bmse000247   2    
     3    4.878519e+05   Volume   bmse000247   2    
     4    8.659112e+05   Height   bmse000247   2    
     4    6.019821e+06   Volume   bmse000247   2    
     5    2.117368e+05   Height   bmse000247   2    
     5    4.066216e+05   Volume   bmse000247   2    
     6    4.190227e+05   Height   bmse000247   2    
     6    4.165598e+05   Volume   bmse000247   2    
     7    1.083103e+06   Height   bmse000247   2    
     7    8.149630e+06   Volume   bmse000247   2    
     8    8.023526e+05   Height   bmse000247   2    
     8    8.528235e+06   Volume   bmse000247   2    
     9    5.996919e+05   Height   bmse000247   2    
     9    3.521600e+06   Volume   bmse000247   2    
     10   3.036947e+05   Height   bmse000247   2    
     10   8.728701e+05   Volume   bmse000247   2    
     11   5.303124e+05   Height   bmse000247   2    
     11   4.089671e+06   Volume   bmse000247   2    
     12   2.040660e+05   Height   bmse000247   2    
     12   1.930757e+05   Volume   bmse000247   2    
     13   1.164065e+06   Height   bmse000247   2    
     13   7.629043e+06   Volume   bmse000247   2    
     14   9.192849e+05   Height   bmse000247   2    
     14   6.949516e+06   Volume   bmse000247   2    
     15   6.142132e+05   Height   bmse000247   2    
     15   2.685959e+06   Volume   bmse000247   2    
     16   4.495556e+05   Height   bmse000247   2    
     16   5.191397e+06   Volume   bmse000247   2    
     17   8.608679e+07   Height   bmse000247   2    
     17   4.983937e+08   Volume   bmse000247   2    
     18   1.953918e+05   Height   bmse000247   2    
     18   1.924032e+05   Volume   bmse000247   2    
     19   2.026685e+06   Height   bmse000247   2    
     19   1.261321e+07   Volume   bmse000247   2    
     20   3.990601e+05   Height   bmse000247   2    
     20   2.309529e+06   Volume   bmse000247   2    
     21   3.394893e+06   Height   bmse000247   2    
     21   3.284782e+07   Volume   bmse000247   2    
     22   1.081961e+06   Height   bmse000247   2    
     22   6.444175e+06   Volume   bmse000247   2    
     23   9.092551e+05   Height   bmse000247   2    
     23   1.059936e+07   Volume   bmse000247   2    
     24   5.148098e+06   Height   bmse000247   2    
     24   5.013231e+07   Volume   bmse000247   2    
     25   1.198151e+06   Height   bmse000247   2    
     25   1.040363e+07   Volume   bmse000247   2    
     26   1.405987e+06   Height   bmse000247   2    
     26   1.419310e+07   Volume   bmse000247   2    
     27   2.763812e+05   Height   bmse000247   2    
     27   2.715052e+05   Volume   bmse000247   2    
     28   1.751866e+06   Height   bmse000247   2    
     28   1.386995e+07   Volume   bmse000247   2    
     29   1.251020e+06   Height   bmse000247   2    
     29   9.734273e+06   Volume   bmse000247   2    
     30   5.280098e+06   Height   bmse000247   2    
     30   6.067254e+07   Volume   bmse000247   2    
     31   9.486306e+05   Height   bmse000247   2    
     31   1.506770e+07   Volume   bmse000247   2    
     32   6.568034e+05   Height   bmse000247   2    
     32   9.619167e+06   Volume   bmse000247   2    
     33   2.951602e+06   Height   bmse000247   2    
     33   4.865319e+07   Volume   bmse000247   2    
     34   2.581686e+06   Height   bmse000247   2    
     34   4.782068e+07   Volume   bmse000247   2    
     35   7.543244e+05   Height   bmse000247   2    
     35   1.279975e+07   Volume   bmse000247   2    
     36   5.119631e+05   Height   bmse000247   2    
     36   1.101033e+07   Volume   bmse000247   2    
     37   4.625944e+05   Height   bmse000247   2    
     37   4.317623e+06   Volume   bmse000247   2    
     38   1.486812e+06   Height   bmse000247   2    
     38   1.997267e+07   Volume   bmse000247   2    
     39   3.486137e+05   Height   bmse000247   2    
     39   3.763306e+06   Volume   bmse000247   2    
     40   4.834453e+05   Height   bmse000247   2    
     40   1.573526e+06   Volume   bmse000247   2    
     41   3.373837e+05   Height   bmse000247   2    
     41   1.558942e+06   Volume   bmse000247   2    
     42   2.093588e+05   Height   bmse000247   2    
     42   2.037882e+05   Volume   bmse000247   2    
     43   1.196251e+06   Height   bmse000247   2    
     43   7.515828e+06   Volume   bmse000247   2    
     44   2.655928e+05   Height   bmse000247   2    
     44   4.921907e+05   Volume   bmse000247   2    
     45   2.732430e+05   Height   bmse000247   2    
     45   8.527844e+05   Volume   bmse000247   2    
     46   4.634361e+05   Height   bmse000247   2    
     46   3.126832e+06   Volume   bmse000247   2    
     47   7.981502e+05   Height   bmse000247   2    
     47   7.578178e+06   Volume   bmse000247   2    
     48   5.554154e+05   Height   bmse000247   2    
     48   2.898007e+06   Volume   bmse000247   2    
     49   8.058209e+05   Height   bmse000247   2    
     49   4.308545e+06   Volume   bmse000247   2    
     50   2.095191e+05   Height   bmse000247   2    
     50   2.086123e+05   Volume   bmse000247   2    
     51   3.272588e+05   Height   bmse000247   2    
     51   1.332518e+06   Volume   bmse000247   2    
     52   5.202277e+05   Height   bmse000247   2    
     52   3.785590e+06   Volume   bmse000247   2    
     53   3.748792e+05   Height   bmse000247   2    
     53   1.540275e+06   Volume   bmse000247   2    
     54   1.931012e+05   Height   bmse000247   2    
     54   1.918264e+05   Volume   bmse000247   2    
     55   2.983928e+05   Height   bmse000247   2    
     55   5.184949e+06   Volume   bmse000247   2    
     56   5.936452e+05   Height   bmse000247   2    
     56   5.528806e+06   Volume   bmse000247   2    
     57   1.389373e+06   Height   bmse000247   2    
     57   1.569536e+07   Volume   bmse000247   2    
     58   2.730032e+05   Height   bmse000247   2    
     58   4.878646e+05   Volume   bmse000247   2    
     59   1.175433e+06   Height   bmse000247   2    
     59   1.853798e+07   Volume   bmse000247   2    
     60   2.755416e+05   Height   bmse000247   2    
     60   1.671988e+06   Volume   bmse000247   2    
     61   4.660787e+05   Height   bmse000247   2    
     61   4.201722e+06   Volume   bmse000247   2    
     62   7.145732e+05   Height   bmse000247   2    
     62   4.022382e+06   Volume   bmse000247   2    
     63   4.544784e+05   Height   bmse000247   2    
     63   2.319396e+06   Volume   bmse000247   2    
     64   2.770632e+06   Height   bmse000247   2    
     64   3.406437e+07   Volume   bmse000247   2    
     65   1.229292e+06   Height   bmse000247   2    
     65   1.337462e+07   Volume   bmse000247   2    
     66   5.778499e+05   Height   bmse000247   2    
     66   4.044132e+06   Volume   bmse000247   2    
     67   2.947071e+05   Height   bmse000247   2    
     67   9.659548e+05   Volume   bmse000247   2    
     68   4.462768e+05   Height   bmse000247   2    
     68   1.764326e+06   Volume   bmse000247   2    
     69   1.477226e+06   Height   bmse000247   2    
     69   2.047797e+07   Volume   bmse000247   2    
     70   1.232587e+06   Height   bmse000247   2    
     70   1.296643e+07   Volume   bmse000247   2    
     71   3.432741e+05   Height   bmse000247   2    
     71   1.114112e+06   Volume   bmse000247   2    
     72   7.201927e+05   Height   bmse000247   2    
     72   6.933188e+06   Volume   bmse000247   2    
     73   5.700961e+05   Height   bmse000247   2    
     73   4.270644e+06   Volume   bmse000247   2    
     74   3.699700e+05   Height   bmse000247   2    
     74   3.312847e+06   Volume   bmse000247   2    
     75   2.891842e+05   Height   bmse000247   2    
     75   1.881251e+06   Volume   bmse000247   2    
     76   3.838664e+05   Height   bmse000247   2    
     76   4.555961e+06   Volume   bmse000247   2    
     77   2.364253e+05   Height   bmse000247   2    
     77   4.507844e+05   Volume   bmse000247   2    
     78   2.240022e+05   Height   bmse000247   2    
     78   4.133514e+05   Volume   bmse000247   2    
     79   1.703320e+06   Height   bmse000247   2    
     79   1.791481e+07   Volume   bmse000247   2    
     80   4.221545e+05   Height   bmse000247   2    
     80   2.010246e+06   Volume   bmse000247   2    
     81   1.129184e+06   Height   bmse000247   2    
     81   8.334676e+06   Volume   bmse000247   2    
     82   2.232844e+05   Height   bmse000247   2    
     82   2.194395e+05   Volume   bmse000247   2    
     83   1.734801e+06   Height   bmse000247   2    
     83   1.947693e+07   Volume   bmse000247   2    
     84   3.851371e+05   Height   bmse000247   2    
     84   2.235196e+06   Volume   bmse000247   2    
     85   1.202298e+06   Height   bmse000247   2    
     85   1.162098e+07   Volume   bmse000247   2    
     86   4.301075e+05   Height   bmse000247   2    
     86   1.385568e+06   Volume   bmse000247   2    
     87   3.513422e+05   Height   bmse000247   2    
     87   1.090030e+06   Volume   bmse000247   2    
     88   3.884371e+05   Height   bmse000247   2    
     88   1.667535e+06   Volume   bmse000247   2    
     89   5.413207e+05   Height   bmse000247   2    
     89   3.437916e+06   Volume   bmse000247   2    
     90   8.499140e+05   Height   bmse000247   2    
     90   4.903808e+06   Volume   bmse000247   2    
     91   7.014612e+05   Height   bmse000247   2    
     91   4.890816e+06   Volume   bmse000247   2    
     92   7.224893e+05   Height   bmse000247   2    
     92   5.989752e+06   Volume   bmse000247   2    
     93   1.084452e+06   Height   bmse000247   2    
     93   7.856044e+06   Volume   bmse000247   2    
     94   4.735166e+05   Height   bmse000247   2    
     94   1.929331e+06   Volume   bmse000247   2    
     95   3.910558e+05   Height   bmse000247   2    
     95   2.103944e+06   Volume   bmse000247   2    
     96   4.132509e+05   Height   bmse000247   2    
     96   2.436113e+06   Volume   bmse000247   2    
     97   6.355926e+05   Height   bmse000247   2    
     97   4.017274e+06   Volume   bmse000247   2    

   stop_

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

     1    1   5.426   2.101   bmse000247   2    
     1    2   5.416   3.532   bmse000247   2    
     2    1   3.851   2.826   bmse000247   2    
     2    2   5.416   3.152   bmse000247   2    
     3    1   3.475   2.621   bmse000247   2    
     3    2   5.416   3.008   bmse000247   2    
     4    1   3.206   2.384   bmse000247   2    
     4    2   5.416   3.374   bmse000247   2    
     5    1   4.749   1.641   bmse000247   2    
     5    2   4.856   4.518   bmse000247   2    
     6    1   4.857   1.869   bmse000247   2    
     6    2   4.841   1.940   bmse000247   2    
     7    1   3.599   2.921   bmse000247   2    
     7    2   4.841   2.375   bmse000247   2    
     8    1   3.485   3.770   bmse000247   2    
     8    2   4.840   2.285   bmse000247   2    
     9    1   2.867   2.710   bmse000247   2    
     9    2   4.841   2.404   bmse000247   2    
     10   1   4.749   1.650   bmse000247   2    
     10   2   4.832   3.700   bmse000247   2    
     11   1   2.869   2.558   bmse000247   2    
     11   2   4.822   2.810   bmse000247   2    
     12   1   3.755   3.534   bmse000247   2    
     12   2   4.819   1.875   bmse000247   2    
     13   1   3.600   2.652   bmse000247   2    
     13   2   4.820   2.463   bmse000247   2    
     14   1   3.472   3.474   bmse000247   2    
     14   2   4.820   2.215   bmse000247   2    
     15   1   3.831   1.761   bmse000247   2    
     15   2   4.812   3.522   bmse000247   2    
     16   1   5.143   4.192   bmse000247   2    
     16   2   4.807   1.888   bmse000247   2    
     17   1   4.815   2.374   bmse000247   2    
     17   2   4.808   2.752   bmse000247   2    
     18   1   3.904   1.940   bmse000247   2    
     18   2   4.793   1.996   bmse000247   2    
     19   1   3.907   2.534   bmse000247   2    
     19   2   3.918   2.625   bmse000247   2    
     20   1   3.489   3.983   bmse000247   2    
     20   2   3.918   2.380   bmse000247   2    
     21   1   3.897   2.862   bmse000247   2    
     21   2   3.888   3.223   bmse000247   2    
     22   1   3.751   2.596   bmse000247   2    
     22   2   3.885   2.402   bmse000247   2    
     23   1   3.480   3.250   bmse000247   2    
     23   2   3.886   3.292   bmse000247   2    
     24   1   3.852   3.083   bmse000247   2    
     24   2   3.866   2.935   bmse000247   2    
     25   1   3.474   2.763   bmse000247   2    
     25   2   3.867   2.898   bmse000247   2    
     26   1   3.205   2.386   bmse000247   2    
     26   2   3.866   3.576   bmse000247   2    
     27   1   5.424   1.777   bmse000247   2    
     27   2   3.845   2.183   bmse000247   2    
     28   1   3.474   2.659   bmse000247   2    
     28   2   3.841   3.035   bmse000247   2    
     29   1   3.206   2.352   bmse000247   2    
     29   2   3.841   3.507   bmse000247   2    
     30   1   3.844   3.356   bmse000247   2    
     30   2   3.834   3.451   bmse000247   2    
     31   1   3.474   2.669   bmse000247   2    
     31   2   3.819   3.572   bmse000247   2    
     32   1   3.205   2.365   bmse000247   2    
     32   2   3.818   3.955   bmse000247   2    
     33   1   3.810   3.404   bmse000247   2    
     33   2   3.800   4.100   bmse000247   2    
     34   1   3.772   3.079   bmse000247   2    
     34   2   3.761   4.961   bmse000247   2    
     35   1   3.900   2.226   bmse000247   2    
     35   2   3.756   7.499   bmse000247   2    
     36   1   3.484   3.004   bmse000247   2    
     36   2   3.757   8.893   bmse000247   2    
     37   1   3.897   2.328   bmse000247   2    
     37   2   3.718   4.672   bmse000247   2    
     38   1   3.750   2.788   bmse000247   2    
     38   2   3.722   3.703   bmse000247   2    
     39   1   3.489   3.209   bmse000247   2    
     39   2   3.722   3.834   bmse000247   2    
     40   1   4.837   2.414   bmse000247   2    
     40   2   3.622   2.560   bmse000247   2    
     41   1   3.486   3.588   bmse000247   2    
     41   2   3.622   2.367   bmse000247   2    
     42   1   2.867   2.727   bmse000247   2    
     42   2   3.622   2.384   bmse000247   2    
     43   1   4.837   2.359   bmse000247   2    
     43   2   3.599   2.817   bmse000247   2    
     44   1   3.904   2.513   bmse000247   2    
     44   2   3.599   2.879   bmse000247   2    
     45   1   3.750   2.804   bmse000247   2    
     45   2   3.598   2.785   bmse000247   2    
     46   1   3.599   2.930   bmse000247   2    
     46   2   3.598   2.589   bmse000247   2    
     47   1   3.484   3.665   bmse000247   2    
     47   2   3.599   2.572   bmse000247   2    
     48   1   2.866   2.625   bmse000247   2    
     48   2   3.599   2.719   bmse000247   2    
     49   1   4.837   2.373   bmse000247   2    
     49   2   3.575   2.746   bmse000247   2    
     50   1   3.750   2.837   bmse000247   2    
     50   2   3.574   2.670   bmse000247   2    
     51   1   3.598   2.975   bmse000247   2    
     51   2   3.574   2.528   bmse000247   2    
     52   1   3.482   3.771   bmse000247   2    
     52   2   3.575   2.497   bmse000247   2    
     53   1   2.866   2.639   bmse000247   2    
     53   2   3.575   2.688   bmse000247   2    
     54   1   3.749   2.533   bmse000247   2    
     54   2   3.522   4.143   bmse000247   2    
     55   1   3.490   3.341   bmse000247   2    
     55   2   3.520   4.583   bmse000247   2    
     56   1   4.838   2.209   bmse000247   2    
     56   2   3.501   4.155   bmse000247   2    
     57   1   3.871   4.207   bmse000247   2    
     57   2   3.494   2.729   bmse000247   2    
     58   1   3.207   2.342   bmse000247   2    
     58   2   3.495   2.526   bmse000247   2    
     59   1   3.482   3.128   bmse000247   2    
     59   2   3.494   4.392   bmse000247   2    
     60   1   2.866   2.407   bmse000247   2    
     60   2   3.489   5.686   bmse000247   2    
     61   1   3.598   2.797   bmse000247   2    
     61   2   3.488   2.756   bmse000247   2    
     62   1   3.206   2.371   bmse000247   2    
     62   2   3.471   2.841   bmse000247   2    
     63   1   4.837   2.039   bmse000247   2    
     63   2   3.466   3.190   bmse000247   2    
     64   1   3.852   3.728   bmse000247   2    
     64   2   3.470   2.804   bmse000247   2    
     65   1   3.482   3.204   bmse000247   2    
     65   2   3.467   3.020   bmse000247   2    
     66   1   3.598   3.040   bmse000247   2    
     66   2   3.463   2.247   bmse000247   2    
     67   1   2.867   2.650   bmse000247   2    
     67   2   3.464   2.798   bmse000247   2    
     68   1   4.837   2.154   bmse000247   2    
     68   2   3.443   2.816   bmse000247   2    
     69   1   3.869   4.679   bmse000247   2    
     69   2   3.445   2.713   bmse000247   2    
     70   1   3.478   3.501   bmse000247   2    
     70   2   3.443   2.737   bmse000247   2    
     71   1   2.866   2.553   bmse000247   2    
     71   2   3.442   2.906   bmse000247   2    
     72   1   3.754   3.025   bmse000247   2    
     72   2   3.441   2.887   bmse000247   2    
     73   1   3.598   2.912   bmse000247   2    
     73   2   3.440   2.612   bmse000247   2    
     74   1   3.897   2.985   bmse000247   2    
     74   2   3.420   3.457   bmse000247   2    
     75   1   3.752   2.706   bmse000247   2    
     75   2   3.419   3.476   bmse000247   2    
     76   1   3.481   3.669   bmse000247   2    
     76   2   3.419   3.291   bmse000247   2    
     77   1   3.597   2.758   bmse000247   2    
     77   2   3.418   3.028   bmse000247   2    
     78   1   5.425   1.667   bmse000247   2    
     78   2   3.222   3.453   bmse000247   2    
     79   1   3.870   3.111   bmse000247   2    
     79   2   3.216   3.130   bmse000247   2    
     80   1   3.477   2.762   bmse000247   2    
     80   2   3.216   3.220   bmse000247   2    
     81   1   3.205   2.440   bmse000247   2    
     81   2   3.216   3.308   bmse000247   2    
     82   1   5.424   1.589   bmse000247   2    
     82   2   3.194   3.653   bmse000247   2    
     83   1   3.870   3.030   bmse000247   2    
     83   2   3.190   3.434   bmse000247   2    
     84   1   3.475   2.666   bmse000247   2    
     84   2   3.190   3.636   bmse000247   2    
     85   1   3.205   2.386   bmse000247   2    
     85   2   3.190   3.606   bmse000247   2    
     86   1   4.838   2.376   bmse000247   2    
     86   2   2.889   2.531   bmse000247   2    
     87   1   3.599   2.911   bmse000247   2    
     87   2   2.888   2.355   bmse000247   2    
     88   1   3.496   3.263   bmse000247   2    
     88   2   2.888   2.426   bmse000247   2    
     89   1   2.866   2.715   bmse000247   2    
     89   2   2.889   2.528   bmse000247   2    
     90   1   4.838   2.353   bmse000247   2    
     90   2   2.865   2.814   bmse000247   2    
     91   1   3.598   2.764   bmse000247   2    
     91   2   2.865   2.672   bmse000247   2    
     92   1   3.496   3.205   bmse000247   2    
     92   2   2.865   2.693   bmse000247   2    
     93   1   2.866   2.638   bmse000247   2    
     93   2   2.865   2.791   bmse000247   2    
     94   1   4.838   2.317   bmse000247   2    
     94   2   2.842   2.840   bmse000247   2    
     95   1   3.597   2.728   bmse000247   2    
     95   2   2.841   2.692   bmse000247   2    
     96   1   3.494   3.183   bmse000247   2    
     96   2   2.842   2.727   bmse000247   2    
     97   1   2.865   2.661   bmse000247   2    
     97   2   2.842   2.790   bmse000247   2    

   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                       bmse000247
   _Spectral_peak_list.ID                             3
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  3
   _Spectral_peak_list.Experiment_name                '1D 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'   25062.656641604   bmse000247   3    

   stop_

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

     2   $software_2   bmse000247   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000247   3    
     2    bmse000247   3    
     3    bmse000247   3    
     4    bmse000247   3    
     5    bmse000247   3    
     6    bmse000247   3    
     7    bmse000247   3    
     8    bmse000247   3    
     9    bmse000247   3    
     10   bmse000247   3    
     11   bmse000247   3    
     12   bmse000247   3    

   stop_

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

     1    8.51    Height   bmse000247   3    
     2    12.41   Height   bmse000247   3    
     3    9.89    Height   bmse000247   3    
     4    8.30    Height   bmse000247   3    
     5    12.50   Height   bmse000247   3    
     6    11.22   Height   bmse000247   3    
     7    9.80    Height   bmse000247   3    
     8    12.04   Height   bmse000247   3    
     9    7.62    Height   bmse000247   3    
     10   11.08   Height   bmse000247   3    
     11   8.44    Height   bmse000247   3    
     12   11.73   Height   bmse000247   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   96.7337   bmse000247   3    
     2    1   92.4167   bmse000247   3    
     3    1   78.8430   bmse000247   3    
     4    1   75.8685   bmse000247   3    
     5    1   74.3489   bmse000247   3    
     6    1   72.9419   bmse000247   3    
     7    1   72.4037   bmse000247   3    
     8    1   72.3301   bmse000247   3    
     9    1   63.2894   bmse000247   3    
     10   1   63.0782   bmse000247   3    
     11   1   59.6847   bmse000247   3    
     12   1   57.1428   bmse000247   3    

   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                       bmse000247
   _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                  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'   17123.2876712329   bmse000247   4    

   stop_

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

     2   $software_2   bmse000247   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000247   4    
     2    bmse000247   4    
     3    bmse000247   4    
     4    bmse000247   4    
     5    bmse000247   4    
     6    bmse000247   4    
     7    bmse000247   4    
     8    bmse000247   4    
     9    bmse000247   4    
     10   bmse000247   4    

   stop_

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

     1    7.11    Height   bmse000247   4    
     2    9.20    Height   bmse000247   4    
     3    8.07    Height   bmse000247   4    
     4    7.11    Height   bmse000247   4    
     5    11.02   Height   bmse000247   4    
     6    9.46    Height   bmse000247   4    
     7    6.94    Height   bmse000247   4    
     8    9.65    Height   bmse000247   4    
     9    6.77    Height   bmse000247   4    
     10   9.31    Height   bmse000247   4    

   stop_

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

     1    1   96.7346   bmse000247   4    
     2    1   92.4185   bmse000247   4    
     3    1   78.8458   bmse000247   4    
     4    1   75.8697   bmse000247   4    
     5    1   74.3516   bmse000247   4    
     6    1   72.9435   bmse000247   4    
     7    1   72.4062   bmse000247   4    
     8    1   72.3329   bmse000247   4    
     9    1   59.6875   bmse000247   4    
     10   1   57.1451   bmse000247   4    

   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                       bmse000247
   _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                  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'   17123.2876712329   bmse000247   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

     2   $software_2   bmse000247   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000247   5    
     2    bmse000247   5    
     3    bmse000247   5    
     4    bmse000247   5    
     5    bmse000247   5    
     6    bmse000247   5    
     7    bmse000247   5    
     8    bmse000247   5    
     9    bmse000247   5    
     10   bmse000247   5    
     11   bmse000247   5    
     12   bmse000247   5    

   stop_

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

     1    4.93    Height   bmse000247   5    
     2    7.02    Height   bmse000247   5    
     3    5.91    Height   bmse000247   5    
     4    5.21    Height   bmse000247   5    
     5    7.88    Height   bmse000247   5    
     6    6.93    Height   bmse000247   5    
     7    5.06    Height   bmse000247   5    
     8    6.88    Height   bmse000247   5    
     9    -5.98   Height   bmse000247   5    
     10   -8.50   Height   bmse000247   5    
     11   4.88    Height   bmse000247   5    
     12   6.66    Height   bmse000247   5    

   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   96.7362   positive   bmse000247   5    
     2    1   92.4191   positive   bmse000247   5    
     3    1   78.8457   positive   bmse000247   5    
     4    1   75.8708   positive   bmse000247   5    
     5    1   74.3518   positive   bmse000247   5    
     6    1   72.9441   positive   bmse000247   5    
     7    1   72.4064   positive   bmse000247   5    
     8    1   72.3330   positive   bmse000247   5    
     9    1   63.2928   negative   bmse000247   5    
     10   1   63.0816   negative   bmse000247   5    
     11   1   59.6877   positive   bmse000247   5    
     12   1   57.1455   positive   bmse000247   5    

   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                       bmse000247
   _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                  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'   4807.69230769231   bmse000247   6    
     2   C   13   'Full C'   5534.03431101273   bmse000247   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   bmse000247   6    
     3   $software_3   bmse000247   6    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000247   6    
     2    bmse000247   6    
     3    bmse000247   6    
     4    bmse000247   6    
     5    bmse000247   6    
     6    bmse000247   6    
     7    bmse000247   6    
     8    bmse000247   6    
     9    bmse000247   6    
     10   bmse000247   6    
     11   bmse000247   6    
     12   bmse000247   6    
     13   bmse000247   6    
     14   bmse000247   6    
     15   bmse000247   6    
     16   bmse000247   6    
     17   bmse000247   6    
     18   bmse000247   6    
     19   bmse000247   6    
     20   bmse000247   6    
     21   bmse000247   6    
     22   bmse000247   6    
     23   bmse000247   6    
     24   bmse000247   6    
     25   bmse000247   6    
     26   bmse000247   6    
     27   bmse000247   6    
     28   bmse000247   6    
     29   bmse000247   6    
     30   bmse000247   6    

   stop_

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

     1    3.068069e+08   Height   bmse000247   6    
     1    2.166601e+09   Volume   bmse000247   6    
     2    1.623107e+08   Height   bmse000247   6    
     2    8.688541e+08   Volume   bmse000247   6    
     3    1.715260e+08   Height   bmse000247   6    
     3    9.141702e+08   Volume   bmse000247   6    
     4    9.295466e+07   Height   bmse000247   6    
     4    5.264016e+08   Volume   bmse000247   6    
     5    1.157763e+08   Height   bmse000247   6    
     5    2.036438e+09   Volume   bmse000247   6    
     6    1.354399e+08   Height   bmse000247   6    
     6    8.281144e+08   Volume   bmse000247   6    
     7    9.141675e+07   Height   bmse000247   6    
     7    4.396764e+08   Volume   bmse000247   6    
     8    1.269207e+08   Height   bmse000247   6    
     8    1.248731e+09   Volume   bmse000247   6    
     9    9.861984e+07   Height   bmse000247   6    
     9    5.645249e+08   Volume   bmse000247   6    
     10   1.839222e+08   Height   bmse000247   6    
     10   1.083547e+09   Volume   bmse000247   6    
     11   2.165715e+08   Height   bmse000247   6    
     11   1.299817e+09   Volume   bmse000247   6    
     12   1.030620e+08   Height   bmse000247   6    
     12   5.693949e+08   Volume   bmse000247   6    
     13   1.438159e+08   Height   bmse000247   6    
     13   1.463411e+09   Volume   bmse000247   6    
     14   8.152529e+07   Height   bmse000247   6    
     14   1.243619e+09   Volume   bmse000247   6    
     15   5.504633e+07   Height   bmse000247   6    
     15   7.803407e+08   Volume   bmse000247   6    
     16   6.357711e+07   Height   bmse000247   6    
     16   2.968228e+08   Volume   bmse000247   6    
     17   1.336090e+08   Height   bmse000247   6    
     17   6.381215e+08   Volume   bmse000247   6    
     18   7.598850e+07   Height   bmse000247   6    
     18   3.640498e+08   Volume   bmse000247   6    
     19   6.157559e+07   Height   bmse000247   6    
     19   5.316167e+08   Volume   bmse000247   6    
     20   9.025380e+07   Height   bmse000247   6    
     20   1.281316e+09   Volume   bmse000247   6    
     21   1.225572e+08   Height   bmse000247   6    
     21   8.068040e+08   Volume   bmse000247   6    
     22   2.412381e+08   Height   bmse000247   6    
     22   1.402822e+09   Volume   bmse000247   6    
     23   3.802357e+07   Height   bmse000247   6    
     23   6.562894e+07   Volume   bmse000247   6    
     24   1.697752e+08   Height   bmse000247   6    
     24   1.247913e+09   Volume   bmse000247   6    
     25   4.585312e+07   Height   bmse000247   6    
     25   1.389789e+08   Volume   bmse000247   6    
     26   1.538170e+08   Height   bmse000247   6    
     26   1.024125e+09   Volume   bmse000247   6    
     27   1.500978e+08   Height   bmse000247   6    
     27   1.189527e+09   Volume   bmse000247   6    
     28   8.077374e+07   Height   bmse000247   6    
     28   3.657696e+08   Volume   bmse000247   6    
     29   1.377661e+08   Height   bmse000247   6    
     29   7.349769e+08   Volume   bmse000247   6    
     30   7.321774e+07   Height   bmse000247   6    
     30   2.812415e+08   Volume   bmse000247   6    

   stop_

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

     1    1   92.417   2.118   bmse000247   6    
     1    2   5.415    3.784   bmse000247   6    
     2    1   96.723   2.287   bmse000247   6    
     2    2   4.841    2.747   bmse000247   6    
     3    1   96.730   2.292   bmse000247   6    
     3    2   4.820    2.670   bmse000247   6    
     4    1   63.299   2.109   bmse000247   6    
     4    2   3.919    3.300   bmse000247   6    
     5    1   74.358   2.113   bmse000247   6    
     5    2   3.885    9.702   bmse000247   6    
     6    1   63.294   2.323   bmse000247   6    
     6    2   3.886    2.972   bmse000247   6    
     7    1   72.945   2.443   bmse000247   6    
     7    2   3.867    2.781   bmse000247   6    
     8    1   74.353   2.253   bmse000247   6    
     8    2   3.865    4.378   bmse000247   6    
     9    1   63.091   2.320   bmse000247   6    
     9    2   3.865    2.960   bmse000247   6    
     10   1   72.947   2.287   bmse000247   6    
     10   2   3.842    3.018   bmse000247   6    
     11   1   63.087   2.222   bmse000247   6    
     11   2   3.832    3.101   bmse000247   6    
     12   1   72.947   2.364   bmse000247   6    
     12   2   3.817    2.814   bmse000247   6    
     13   1   63.085   2.172   bmse000247   6    
     13   2   3.802    4.026   bmse000247   6    
     14   1   63.225   3.297   bmse000247   6    
     14   2   3.762    4.624   bmse000247   6    
     15   1   63.299   2.111   bmse000247   6    
     15   2   3.723    7.914   bmse000247   6    
     16   1   75.872   2.372   bmse000247   6    
     16   2   3.623    2.584   bmse000247   6    
     17   1   75.868   2.332   bmse000247   6    
     17   2   3.599    2.708   bmse000247   6    
     18   1   75.867   2.380   bmse000247   6    
     18   2   3.575    2.644   bmse000247   6    
     19   1   78.855   2.175   bmse000247   6    
     19   2   3.521    4.380   bmse000247   6    
     20   1   78.852   2.234   bmse000247   6    
     20   2   3.497    6.085   bmse000247   6    
     21   1   72.349   2.400   bmse000247   6    
     21   2   3.495    2.964   bmse000247   6    
     22   1   72.346   2.314   bmse000247   6    
     22   2   3.469    2.850   bmse000247   6    
     23   1   78.856   2.347   bmse000247   6    
     23   2   3.464    2.867   bmse000247   6    
     24   1   72.366   2.442   bmse000247   6    
     24   2   3.444    3.050   bmse000247   6    
     25   1   72.406   2.629   bmse000247   6    
     25   2   3.418    2.723   bmse000247   6    
     26   1   57.152   2.298   bmse000247   6    
     26   2   3.217    3.390   bmse000247   6    
     27   1   57.153   2.290   bmse000247   6    
     27   2   3.190    3.572   bmse000247   6    
     28   1   59.681   2.440   bmse000247   6    
     28   2   2.889    2.633   bmse000247   6    
     29   1   59.684   2.403   bmse000247   6    
     29   2   2.866    2.746   bmse000247   6    
     30   1   59.687   2.484   bmse000247   6    
     30   2   2.842    2.555   bmse000247   6    

   stop_

save_
