data_bmse000729

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000729
   _Entry.Title                       
;
2_3_difluorobenzyl_alcohol
;
   _Entry.Version_type                  update
   _Entry.Submission_date               2010-03-31
   _Entry.Accession_date                2010-03-31
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2010-03-31
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.2.0.16
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000729

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

     1   Francisca   Jofre      .    bmse000729    
     2   Mark        Anderson   E.   bmse000729    
     3   John        Markley    L.   bmse000729    
     4   Ravi        Rapolu     .    bmse000729    

   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   bmse000729    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000729    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   35   bmse000729    
     '1H chemical shifts'    10   bmse000729    

   stop_

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

     14   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                         bmse000729    
     13   2017-10-12   2017-10-12   update     BMRB     
;
Remediated Experiment_file loop if present and standardized mol and png file tags.
;
bmse000729    
     12   2012-10-17   2010-03-31   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                       bmse000729    
     11   2012-09-13   2010-03-31   update     BMRB     'Added PubChem SID 111677860 to database loop'                                        bmse000729    
     10   2012-07-24   2010-03-31   update     BMRB     'Fixed potential erros in assigned chemical shifts'                                   bmse000729    
     9    2011-12-16   2010-03-31   update     BMRB     'Standardized solvent'                                                                bmse000729    
     8    2011-12-14   2010-03-31   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                           bmse000729    
     7    2011-09-09   2010-03-31   update     BMRB     'Brought up to date with latest Dictionary'                                           bmse000729    
     6    2011-04-04   2010-03-31   update     BMRB     'Added Provenance tag to chem_comp'                                                   bmse000729    
     5    2010-11-30   2010-03-31   update     BMRB     'Added 1 PDB ID to Chem_comp_db_link'                                                 bmse000729    
     4    2010-11-16   2010-03-31   update     BMRB     'Updated chem comp Paramagnetic and Aromatic'                                         bmse000729    
     3    2010-10-20   2010-03-31   update     Author   'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre'           bmse000729    
     2    2010-10-08   2010-03-31   update     BMRB     'Removed empty loops for database compliance'                                         bmse000729    
     1    2010-03-31   2010-03-31   original   BMRB     'Original spectra from MMC'                                                           bmse000729    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category                 citations
   _Citation.Sf_framecode                citation_1
   _Citation.Entry_ID                    bmse000729
   _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.   bmse000729   1    
     2    T.   Barrett      T.   .    bmse000729   1    
     3    D.   Benson       D.   A.   bmse000729   1    
     4    S.   Bryant       S.   H.   bmse000729   1    
     5    K.   Canese       K.   .    bmse000729   1    
     6    V.   Chetvenin    V.   .    bmse000729   1    
     7    D.   Church       D.   M.   bmse000729   1    
     8    M.   DiCuccio     M.   .    bmse000729   1    
     9    R.   Edgar        R.   .    bmse000729   1    
     10   S.   Federhen     S.   .    bmse000729   1    
     11   L.   Geer         L.   Y.   bmse000729   1    
     12   W.   Helmberg     W.   .    bmse000729   1    
     13   Y.   Kapustin     Y.   .    bmse000729   1    
     14   D.   Kenton       D.   L.   bmse000729   1    
     15   O.   Khovayko     O.   .    bmse000729   1    
     16   D.   Lipman       D.   J.   bmse000729   1    
     17   T.   Madden       T.   L.   bmse000729   1    
     18   D.   Maglott      D.   R.   bmse000729   1    
     19   J.   Ostell       J.   .    bmse000729   1    
     20   K.   Pruitt       K.   D.   bmse000729   1    
     21   G.   Schuler      G.   D.   bmse000729   1    
     22   L.   Schriml      L.   M.   bmse000729   1    
     23   E.   Sequeira     E.   .    bmse000729   1    
     24   S.   Sherry       S.   T.   bmse000729   1    
     25   K.   Sirotkin     K.   .    bmse000729   1    
     26   A.   Souvorov     A.   .    bmse000729   1    
     27   G.   Starchenko   G.   .    bmse000729   1    
     28   T.   Suzek        T.   O.   bmse000729   1    
     29   R.   Tatusov      R.   .    bmse000729   1    
     30   T.   Tatusova     T.   A.   bmse000729   1    
     31   L.   Bagner       L.   .    bmse000729   1    
     32   E.   Yaschenko    E.   .    bmse000729   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category                      assembly
   _Assembly.Sf_framecode                     assembly
   _Assembly.Entry_ID                         bmse000729
   _Assembly.ID                               1
   _Assembly.Name                             '2,3-difluorobenzyl alcohol'
   _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   '2,3-difluorobenzyl alcohol'   1   $entity_1   yes   native   no   no   bmse000729   1    

   stop_

save_

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

save_entity_1
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     entity_1
   _Entity.Entry_ID                         bmse000729
   _Entity.ID                               1
   _Entity.Name                             '2,3-difluorobenzyl alcohol'
   _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   bmse000729   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      bmse000729
   _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   $entity_1   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000729   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      bmse000729
   _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   $entity_1   'chemical synthesis'   bmse000729   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                         bmse000729
   _Chem_comp.ID                               1
   _Chem_comp.Provenance                       PubChem
   _Chem_comp.Name                             '2,3-difluorobenzyl alcohol'
   _Chem_comp.Type                             non-polymer
   _Chem_comp.BMRB_code                        bmse000729
   _Chem_comp.InChI_code                       InChI=1S/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2
   _Chem_comp.Paramagnetic                     no
   _Chem_comp.Aromatic                         yes
   _Chem_comp.Formula                          'C7 H6 O F2'
   _Chem_comp.Formula_weight                   144.1187464
   _Chem_comp.Formula_mono_iso_wt_nat          144.0386712147
   _Chem_comp.Formula_mono_iso_wt_13C          151.0621550793
   _Chem_comp.Formula_mono_iso_wt_15N          144.0386712147
   _Chem_comp.Formula_mono_iso_wt_13C_15N      151.0621550793
   _Chem_comp.Image_file_name                  bmse000729.png
   _Chem_comp.Image_file_format                png
   _Chem_comp.Struct_file_name                 bmse000729.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

     (2,3-Difluorophenyl)methanol   synonym   bmse000729   1    
     '2,3-Difluorobenzyl alcohol'   synonym   bmse000729   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/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2   INCHI   ALATIS   3.003   bmse000729   1    
     InChI=1S/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2   INCHI   na       na      bmse000729   1    

   stop_

   loop_
      _Chem_comp_systematic_name.Name
      _Chem_comp_systematic_name.Naming_system
      _Chem_comp_systematic_name.Entry_ID
      _Chem_comp_systematic_name.Comp_ID

     (2,3-difluorophenyl)methanol   PUBCHEM_IUPAC_CAS_NAME           bmse000729   1    
     (2,3-difluorophenyl)methanol   PUBCHEM_IUPAC_NAME               bmse000729   1    
     (2,3-difluorophenyl)methanol   PUBCHEM_IUPAC_OPENEYE_NAME       bmse000729   1    
     (2,3-difluorophenyl)methanol   PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000729   1    
     (2,3-difluorophenyl)methanol   PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000729   1    

   stop_

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

     canonical   C1=CC(=C(C(=C1)F)F)CO   bmse000729   1    
     isomeric    C1=CC(=C(C(=C1)F)F)CO   bmse000729   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

     F9    F   2.0000   -0.0600   1    bmse000729   1    
     F8    F   2.0000   -2.0600   2    bmse000729   1    
     O10   O   4.5981   1.4400    3    bmse000729   1    
     C5    C   3.7321   -0.0600   4    bmse000729   1    
     C4    C   3.7321   0.9400    5    bmse000729   1    
     C7    C   2.8660   -0.5600   6    bmse000729   1    
     C2    C   4.5981   -0.5600   7    bmse000729   1    
     C6    C   2.8660   -1.5600   8    bmse000729   1    
     C1    C   4.5981   -1.5600   9    bmse000729   1    
     C3    C   3.7321   -2.0600   10   bmse000729   1    
     H14   H   3.5200   1.5226    11   bmse000729   1    
     H15   H   3.1215   0.8323    12   bmse000729   1    
     H12   H   5.1350   -0.2500   13   bmse000729   1    
     H11   H   5.1350   -1.8700   14   bmse000729   1    
     H13   H   3.7321   -2.6800   15   bmse000729   1    
     H16   H   4.5981   2.0600    16   bmse000729   1    

   stop_

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

     C1    C9    BMRB     bmse000729   1    
     C1    C1    ALATIS   bmse000729   1    
     C2    C7    BMRB     bmse000729   1    
     C2    C2    ALATIS   bmse000729   1    
     C3    C10   BMRB     bmse000729   1    
     C3    C3    ALATIS   bmse000729   1    
     C4    C5    BMRB     bmse000729   1    
     C4    C4    ALATIS   bmse000729   1    
     C5    C4    BMRB     bmse000729   1    
     C5    C5    ALATIS   bmse000729   1    
     C6    C8    BMRB     bmse000729   1    
     C6    C6    ALATIS   bmse000729   1    
     C7    C6    BMRB     bmse000729   1    
     C7    C7    ALATIS   bmse000729   1    
     F8    F2    BMRB     bmse000729   1    
     F8    F8    ALATIS   bmse000729   1    
     F9    F1    BMRB     bmse000729   1    
     F9    F9    ALATIS   bmse000729   1    
     H11   H14   BMRB     bmse000729   1    
     H11   H11   ALATIS   bmse000729   1    
     H12   H13   BMRB     bmse000729   1    
     H12   H12   ALATIS   bmse000729   1    
     H13   H15   BMRB     bmse000729   1    
     H13   H13   ALATIS   bmse000729   1    
     H14   H11   BMRB     bmse000729   1    
     H14   H14   ALATIS   bmse000729   1    
     H15   H12   BMRB     bmse000729   1    
     H15   H15   ALATIS   bmse000729   1    
     H16   H16   BMRB     bmse000729   1    
     H16   H16   ALATIS   bmse000729   1    
     O10   O3    BMRB     bmse000729   1    
     O10   O10   ALATIS   bmse000729   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   F9    C7    bmse000729   1    
     2    covalent   SING   F8    C6    bmse000729   1    
     3    covalent   SING   O10   C4    bmse000729   1    
     4    covalent   SING   O10   H16   bmse000729   1    
     5    covalent   SING   C5    C4    bmse000729   1    
     6    covalent   DOUB   C5    C7    bmse000729   1    
     7    covalent   SING   C5    C2    bmse000729   1    
     8    covalent   SING   C4    H14   bmse000729   1    
     9    covalent   SING   C4    H15   bmse000729   1    
     10   covalent   SING   C7    C6    bmse000729   1    
     11   covalent   DOUB   C2    C1    bmse000729   1    
     12   covalent   SING   C2    H12   bmse000729   1    
     13   covalent   DOUB   C6    C3    bmse000729   1    
     14   covalent   SING   C1    C3    bmse000729   1    
     15   covalent   SING   C1    H11   bmse000729   1    
     16   covalent   SING   C3    H13   bmse000729   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

     yes   CAS              75853-18-8       .                      '2,3-difluorobenzyl alcohol'   'matching entry'   bmse000729   1    
     no    'CAS Registry'   75853-18-8       'registry number'      '2,3-difluorobenzyl alcohol'   'matching entry'   bmse000729   1    
     yes   MMCD             cq_12867         .                      '2,3-difluorobenzyl alcohol'   'matching entry'   bmse000729   1    
     no    NIST             2230200929       .                      '2,3-difluorobenzyl alcohol'   'matching entry'   bmse000729   1    
     no    PDB              DFB              'Chemical Component'   '2,3-difluorobenzyl alcohol'   'matching entry'   bmse000729   1    
     no    PubChem          10392576         sid                    '2,3-difluorobenzyl alcohol'   'matching entry'   bmse000729   1    
     no    PubChem          111677860        sid                    '2,3-difluorobenzyl alcohol'   'matching entry'   bmse000729   1    
     no    PubChem          12053209         sid                    '2,3-difluorobenzyl alcohol'   'matching entry'   bmse000729   1    
     no    PubChem          24857452         sid                    '2,3-difluorobenzyl alcohol'   'matching entry'   bmse000729   1    
     no    PubChem          447153           cid                    '2,3-difluorobenzyl alcohol'   'matching entry'   bmse000729   1    
     no    Sigma-Aldrich    290262_ALDRICH   .                      '2,3-difluorobenzyl alcohol'   'matching entry'   bmse000729   1    
     no    ZINC             ZINC00409277     .                      '2,3-difluorobenzyl alcohol'   'matching entry'   bmse000729   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   bmse000729   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category                     sample
   _Sample.Sf_framecode                    sample_1
   _Sample.Entry_ID                        bmse000729
   _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   '2,3-difluorobenzyl alcohol'   'natural abundance'   1   $entity_1   Solute      Saturated   1   Sigma-Aldrich   '2,3-difluorobenzyl alcohol'   n/a   bmse000729   1    
     2   methanol                       '100% deuterated'     1   .           Solvent     100         %   .               .                              .     bmse000729   1    
     3   TMS                            .                     1   .           Reference   0.5         %   .               .                              .     bmse000729   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      bmse000729
   _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            n/a   pH   bmse000729   1    
     temperature   298   K    bmse000729   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000729
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000729   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000729   1    
     'Data analysis'   bmse000729   1    
     'Peak picking'    bmse000729   1    
     Processing        bmse000729   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000729
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000729   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000729   2    
     'Data analysis'   bmse000729   2    
     'Peak picking'    bmse000729   2    
     Processing        bmse000729   2    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      bmse000729
   _Software.ID            3
   _Software.Name          NUTS
   _Software.Version       '1D Version - 20060331'

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Acorn NMR Inc.'   bmse000729   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000729   3    
     'Peak picking'    bmse000729   3    

   stop_

save_

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

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

save_Bruker_DMX_500
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_500
   _NMR_spectrometer.Entry_ID        bmse000729
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  500

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse000729
   _Experiment_list.ID            1

   loop_
      _Experiment.ID
      _Experiment.Name
      _Experiment.Raw_data_flag
      _Experiment.Sample_ID
      _Experiment.Sample_label
      _Experiment.Sample_state
      _Experiment.Sample_condition_list_ID
      _Experiment.Sample_condition_list_label
      _Experiment.NMR_spectrometer_ID
      _Experiment.NMR_spectrometer_label
      _Experiment.Entry_ID
      _Experiment.Experiment_list_ID

     1   '1D 1H'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000729   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000729   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000729   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000729   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000729   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000729   1    
     7   '2D [1H,13C]-HMBC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000729   1    
     8   '2D [1H,1H]-COSY'    yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000729   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'   bmse000729   1    
     1   1H.png            image/png        nmr/set01/spectra   'Spectral image'             bmse000729   1    
     2   HH_TOCSY          text/directory   nmr/set01/          'NMR experiment directory'   bmse000729   1    
     2   HH_TOCSY.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000729   1    
     3   13C               text/directory   nmr/set01/          'NMR experiment directory'   bmse000729   1    
     3   13C.png           image/png        nmr/set01/spectra   'Spectral image'             bmse000729   1    
     4   DEPT_90           text/directory   nmr/set01/          'NMR experiment directory'   bmse000729   1    
     4   DEPT_90.png       image/png        nmr/set01/spectra   'Spectral image'             bmse000729   1    
     5   DEPT_135          text/directory   nmr/set01/          'NMR experiment directory'   bmse000729   1    
     5   DEPT_135.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000729   1    
     6   1H_13C_HSQC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000729   1    
     6   1H_13C_HSQC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000729   1    
     7   1H_13C_HMBC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000729   1    
     7   1H_13C_HMBC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000729   1    
     8   HH_COSY           text/directory   nmr/set01/          'NMR experiment directory'   bmse000729   1    
     8   HH_COSY.png       image/png        nmr/set01/spectra   'Spectral image'             bmse000729   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      bmse000729
   _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

     C   13   TMS   'methyl carbon'    ppm   0.00   internal   direct   1.000000000   bmse000729   1    
     H   1    TMS   'methyl protons'   ppm   0.00   internal   direct   1.000000000   bmse000729   1    

   stop_

save_

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

###################################################################
#       Chemical Shift Ambiguity Index Value Definitions          #
#                                                                 #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains.                              #
#                                                                 #
#   Index Value            Definition                             #
#                                                                 #
#      1             Unique (including isolated methyl protons,   #
#                         geminal atoms, and geminal methyl       #
#                         groups with identical chemical shifts)  #
#                         (e.g. ILE HD11, HD12, HD13 protons)     #
#      2             Ambiguity of geminal atoms or geminal methyl #
#                         proton groups (e.g. ASP HB2 and HB3     #
#                         protons, LEU CD1 and CD2 carbons, or    #
#                         LEU HD11, HD12, HD13 and HD21, HD22,    #
#                         HD23 methyl protons)                    #
#      3             Aromatic atoms on opposite sides of          #
#                         symmetrical rings (e.g. TYR HE1 and HE2 #
#                         protons)                                #
#      4             Intraresidue ambiguities (e.g. LYS HG and    #
#                         HD protons or TRP HZ2 and HZ3 protons)  #
#      5             Interresidue ambiguities (LYS 12 vs. LYS 27) #
#      6             Intermolecular ambiguities (e.g. ASP 31 CA   #
#                         in monomer 1 and ASP 31 CA in monomer 2 #
#                         of an asymmetrical homodimer, duplex    #
#                         DNA assignments, or other assignments   #
#                         that may apply to atoms in one or more  #
#                         molecule in the molecular assembly)     #
#      9             Ambiguous, specific ambiguity not defined    #
#                                                                 #
###################################################################

save_assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts
   _Assigned_chem_shift_list.Entry_ID                     bmse000729
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chem_shift_reference

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

     1   '1D 1H'              1   $sample_1   bmse000729   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000729   1    
     3   '1D 13C'             1   $sample_1   bmse000729   1    
     4   '1D DEPT90'          1   $sample_1   bmse000729   1    
     5   '1D DEPT135'         1   $sample_1   bmse000729   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000729   1    
     7   '2D [1H,13C]-HMBC'   1   $sample_1   bmse000729   1    
     8   '2D [1H,1H]-COSY'    1   $sample_1   bmse000729   1    

   stop_

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

     1   $software_1   bmse000729   1    

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1    1   1   1   C5    C   13   132.440   1   C4    bmse000729   1    
     2    1   1   1   C5    C   13   132.348   1   C4    bmse000729   1    
     3    1   1   1   C4    C   13   58.468    1   C5    bmse000729   1    
     4    1   1   1   C7    C   13   152.649   4   C6    bmse000729   1    
     5    1   1   1   C7    C   13   152.549   4   C6    bmse000729   1    
     6    1   1   1   C7    C   13   150.692   4   C6    bmse000729   1    
     7    1   1   1   C7    C   13   150.592   4   C6    bmse000729   1    
     8    1   1   1   C7    C   13   150.547   4   C6    bmse000729   1    
     9    1   1   1   C7    C   13   150.445   4   C6    bmse000729   1    
     10   1   1   1   C7    C   13   148.585   4   C6    bmse000729   1    
     11   1   1   1   C7    C   13   148.484   4   C6    bmse000729   1    
     12   1   1   1   C2    C   13   125.512   4   C7    bmse000729   1    
     13   1   1   1   C2    C   13   125.474   4   C7    bmse000729   1    
     14   1   1   1   C2    C   13   125.459   4   C7    bmse000729   1    
     15   1   1   1   C2    C   13   125.421   4   C7    bmse000729   1    
     16   1   1   1   C2    C   13   125.311   4   C7    bmse000729   1    
     17   1   1   1   C2    C   13   125.286   4   C7    bmse000729   1    
     18   1   1   1   C2    C   13   125.259   4   C7    bmse000729   1    
     19   1   1   1   C6    C   13   152.649   4   C8    bmse000729   1    
     20   1   1   1   C6    C   13   152.549   4   C8    bmse000729   1    
     21   1   1   1   C6    C   13   150.692   4   C8    bmse000729   1    
     22   1   1   1   C6    C   13   150.592   4   C8    bmse000729   1    
     23   1   1   1   C6    C   13   150.547   4   C8    bmse000729   1    
     24   1   1   1   C6    C   13   150.445   4   C8    bmse000729   1    
     25   1   1   1   C6    C   13   148.585   4   C8    bmse000729   1    
     26   1   1   1   C6    C   13   148.484   4   C8    bmse000729   1    
     27   1   1   1   C1    C   13   125.512   4   C9    bmse000729   1    
     28   1   1   1   C1    C   13   125.474   4   C9    bmse000729   1    
     29   1   1   1   C1    C   13   125.459   4   C9    bmse000729   1    
     30   1   1   1   C1    C   13   125.421   4   C9    bmse000729   1    
     31   1   1   1   C1    C   13   125.311   4   C9    bmse000729   1    
     32   1   1   1   C1    C   13   125.286   4   C9    bmse000729   1    
     33   1   1   1   C1    C   13   125.259   4   C9    bmse000729   1    
     34   1   1   1   C3    C   13   117.229   4   C10   bmse000729   1    
     35   1   1   1   C3    C   13   117.092   4   C10   bmse000729   1    
     36   1   1   1   H14   H   1    4.909     1   H11   bmse000729   1    
     37   1   1   1   H14   H   1    4.682     1   H11   bmse000729   1    
     38   1   1   1   H15   H   1    4.909     1   H12   bmse000729   1    
     39   1   1   1   H15   H   1    4.682     1   H12   bmse000729   1    
     40   1   1   1   H12   H   1    7.248     4   H13   bmse000729   1    
     41   1   1   1   H12   H   1    7.147     4   H13   bmse000729   1    
     42   1   1   1   H11   H   1    7.248     4   H14   bmse000729   1    
     43   1   1   1   H11   H   1    7.147     4   H14   bmse000729   1    
     44   1   1   1   H13   H   1    7.248     4   H15   bmse000729   1    
     45   1   1   1   H13   H   1    7.147     4   H15   bmse000729   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    4    bmse000729   1    
     1    19   bmse000729   1    
     2    5    bmse000729   1    
     2    20   bmse000729   1    
     3    6    bmse000729   1    
     3    21   bmse000729   1    
     4    7    bmse000729   1    
     4    22   bmse000729   1    
     5    8    bmse000729   1    
     5    23   bmse000729   1    
     6    9    bmse000729   1    
     6    24   bmse000729   1    
     7    10   bmse000729   1    
     7    25   bmse000729   1    
     8    11   bmse000729   1    
     8    26   bmse000729   1    
     9    12   bmse000729   1    
     9    27   bmse000729   1    
     10   13   bmse000729   1    
     10   28   bmse000729   1    
     11   14   bmse000729   1    
     11   29   bmse000729   1    
     12   15   bmse000729   1    
     12   30   bmse000729   1    
     13   16   bmse000729   1    
     13   31   bmse000729   1    
     14   17   bmse000729   1    
     14   32   bmse000729   1    
     15   18   bmse000729   1    
     15   33   bmse000729   1    
     16   34   bmse000729   1    
     17   35   bmse000729   1    
     18   40   bmse000729   1    
     18   42   bmse000729   1    
     18   44   bmse000729   1    
     19   41   bmse000729   1    
     19   43   bmse000729   1    
     19   45   bmse000729   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                        bmse000729
   _Spectral_peak_list.ID                              1
   _Spectral_peak_list.Sample_ID                       1
   _Spectral_peak_list.Sample_label                    $sample_1
   _Spectral_peak_list.Sample_condition_list_ID        1
   _Spectral_peak_list.Sample_condition_list_label     $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                   1
   _Spectral_peak_list.Experiment_name                 '1D 1H'
   _Spectral_peak_list.Number_of_spectral_dimensions   1

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

     1   H   1   'Full H'   6493.50649350649   bmse000729   1    

   stop_

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

     1   $software_1   bmse000729   1    
     2   $software_2   bmse000729   1    
     3   $software_3   bmse000729   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000729   1    
     2   bmse000729   1    
     3   bmse000729   1    
     4   bmse000729   1    

   stop_

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

     1   1   0.5   integration   bmse000729   1    
     2   2   0.5   integration   bmse000729   1    
     3   2   0.5   integration   bmse000729   1    
     4   2   0.5   integration   bmse000729   1    

   stop_

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

     1   1   7.248   t   bmse000729   1    
     2   1   7.147   m   bmse000729   1    
     3   1   4.909   s   bmse000729   1    
     4   1   4.682   s   bmse000729   1    

   stop_

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

     1   1   7.248   1   1   1   1   H11   bmse000729   1    
     1   1   7.248   1   1   1   1   H12   bmse000729   1    
     1   1   7.248   1   1   1   1   H13   bmse000729   1    
     2   1   7.147   1   1   1   1   H11   bmse000729   1    
     2   1   7.147   1   1   1   1   H12   bmse000729   1    
     2   1   7.147   1   1   1   1   H13   bmse000729   1    
     3   1   4.909   1   1   1   1   H14   bmse000729   1    
     3   1   4.909   1   1   1   1   H15   bmse000729   1    
     4   1   4.682   1   1   1   1   H14   bmse000729   1    
     4   1   4.682   1   1   1   1   H15   bmse000729   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000729   1    
     2    bmse000729   1    
     3    bmse000729   1    
     4    bmse000729   1    
     5    bmse000729   1    
     6    bmse000729   1    
     7    bmse000729   1    
     8    bmse000729   1    
     9    bmse000729   1    
     10   bmse000729   1    
     11   bmse000729   1    
     12   bmse000729   1    
     13   bmse000729   1    
     14   bmse000729   1    

   stop_

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

     1    6.255     Height   bmse000729   1    
     2    12.334    Height   bmse000729   1    
     3    6.672     Height   bmse000729   1    
     4    2.621     Height   bmse000729   1    
     5    2.938     Height   bmse000729   1    
     6    7.447     Height   bmse000729   1    
     7    7.618     Height   bmse000729   1    
     8    9.136     Height   bmse000729   1    
     9    19.398    Height   bmse000729   1    
     10   23.818    Height   bmse000729   1    
     11   9.379     Height   bmse000729   1    
     12   2.287     Height   bmse000729   1    
     13   101.130   Height   bmse000729   1    
     14   82.988    Height   bmse000729   1    

   stop_

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

     1    1   7.262   bmse000729   1    
     2    1   7.247   bmse000729   1    
     3    1   7.236   bmse000729   1    
     4    1   7.190   bmse000729   1    
     5    1   7.187   bmse000729   1    
     6    1   7.173   bmse000729   1    
     7    1   7.170   bmse000729   1    
     8    1   7.160   bmse000729   1    
     9    1   7.153   bmse000729   1    
     10   1   7.142   bmse000729   1    
     11   1   7.129   bmse000729   1    
     12   1   7.112   bmse000729   1    
     13   1   4.908   bmse000729   1    
     14   1   4.680   bmse000729   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                        bmse000729
   _Spectral_peak_list.ID                              2
   _Spectral_peak_list.Sample_ID                       1
   _Spectral_peak_list.Sample_label                    $sample_1
   _Spectral_peak_list.Sample_condition_list_ID        1
   _Spectral_peak_list.Sample_condition_list_label     $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                   3
   _Spectral_peak_list.Experiment_name                 '1D 13C'
   _Spectral_peak_list.Number_of_spectral_dimensions   1

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

     1   C   13   'Full C'   29761.9047619048   bmse000729   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   bmse000729   2    
     2   $software_2   bmse000729   2    
     3   $software_3   bmse000729   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000729   2    
     2    bmse000729   2    
     3    bmse000729   2    
     4    bmse000729   2    
     5    bmse000729   2    
     6    bmse000729   2    
     7    bmse000729   2    
     8    bmse000729   2    
     9    bmse000729   2    
     10   bmse000729   2    
     11   bmse000729   2    
     12   bmse000729   2    
     13   bmse000729   2    
     14   bmse000729   2    
     15   bmse000729   2    
     16   bmse000729   2    
     17   bmse000729   2    
     18   bmse000729   2    
     19   bmse000729   2    
     20   bmse000729   2    
     21   bmse000729   2    
     22   bmse000729   2    
     23   bmse000729   2    

   stop_

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

     1    1   152.649   bmse000729   2    
     2    1   152.549   bmse000729   2    
     3    1   150.692   bmse000729   2    
     4    1   150.592   bmse000729   2    
     5    1   150.547   bmse000729   2    
     6    1   150.445   bmse000729   2    
     7    1   148.585   bmse000729   2    
     8    1   148.484   bmse000729   2    
     9    1   132.44    bmse000729   2    
     10   1   132.348   bmse000729   2    
     11   1   125.512   bmse000729   2    
     12   1   125.474   bmse000729   2    
     13   1   125.459   bmse000729   2    
     14   1   125.421   bmse000729   2    
     15   1   125.311   bmse000729   2    
     16   1   125.286   bmse000729   2    
     17   1   125.259   bmse000729   2    
     18   1   117.229   bmse000729   2    
     19   1   117.092   bmse000729   2    
     20   1   58.468    bmse000729   2    
     21   1   58.445    bmse000729   2    
     22   1   58.434    bmse000729   2    
     23   1   58.409    bmse000729   2    

   stop_

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

     1    1   152.649   1   1   1   1   C6   bmse000729   2    
     1    1   152.649   1   1   1   1   C7   bmse000729   2    
     2    1   152.549   1   1   1   1   C6   bmse000729   2    
     2    1   152.549   1   1   1   1   C7   bmse000729   2    
     3    1   150.692   1   1   1   1   C6   bmse000729   2    
     3    1   150.692   1   1   1   1   C7   bmse000729   2    
     4    1   150.592   1   1   1   1   C6   bmse000729   2    
     4    1   150.592   1   1   1   1   C7   bmse000729   2    
     5    1   150.547   1   1   1   1   C6   bmse000729   2    
     5    1   150.547   1   1   1   1   C7   bmse000729   2    
     6    1   150.445   1   1   1   1   C6   bmse000729   2    
     6    1   150.445   1   1   1   1   C7   bmse000729   2    
     7    1   148.585   1   1   1   1   C6   bmse000729   2    
     7    1   148.585   1   1   1   1   C7   bmse000729   2    
     8    1   148.484   1   1   1   1   C6   bmse000729   2    
     8    1   148.484   1   1   1   1   C7   bmse000729   2    
     9    1   132.44    1   1   1   1   C5   bmse000729   2    
     10   1   132.348   1   1   1   1   C5   bmse000729   2    
     11   1   125.512   1   1   1   1   C1   bmse000729   2    
     11   1   125.512   1   1   1   1   C2   bmse000729   2    
     12   1   125.474   1   1   1   1   C1   bmse000729   2    
     12   1   125.474   1   1   1   1   C2   bmse000729   2    
     13   1   125.459   1   1   1   1   C1   bmse000729   2    
     13   1   125.459   1   1   1   1   C2   bmse000729   2    
     14   1   125.421   1   1   1   1   C1   bmse000729   2    
     14   1   125.421   1   1   1   1   C2   bmse000729   2    
     15   1   125.311   1   1   1   1   C1   bmse000729   2    
     15   1   125.311   1   1   1   1   C2   bmse000729   2    
     16   1   125.286   1   1   1   1   C1   bmse000729   2    
     16   1   125.286   1   1   1   1   C2   bmse000729   2    
     17   1   125.259   1   1   1   1   C1   bmse000729   2    
     17   1   125.259   1   1   1   1   C2   bmse000729   2    
     18   1   117.229   1   1   1   1   C3   bmse000729   2    
     19   1   117.092   1   1   1   1   C3   bmse000729   2    
     20   1   58.468    1   1   1   1   C4   bmse000729   2    
     21   1   58.445    1   1   1   1   C4   bmse000729   2    
     22   1   58.434    1   1   1   1   C4   bmse000729   2    
     23   1   58.409    1   1   1   1   C4   bmse000729   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000729   2    
     2    bmse000729   2    
     3    bmse000729   2    
     4    bmse000729   2    
     5    bmse000729   2    
     6    bmse000729   2    
     7    bmse000729   2    
     8    bmse000729   2    
     9    bmse000729   2    
     10   bmse000729   2    
     11   bmse000729   2    
     12   bmse000729   2    
     13   bmse000729   2    
     14   bmse000729   2    
     15   bmse000729   2    
     16   bmse000729   2    
     17   bmse000729   2    
     18   bmse000729   2    
     19   bmse000729   2    
     20   bmse000729   2    

   stop_

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

     1    1.362    Height   bmse000729   2    
     2    1.317    Height   bmse000729   2    
     3    1.449    Height   bmse000729   2    
     4    1.538    Height   bmse000729   2    
     5    1.348    Height   bmse000729   2    
     6    1.277    Height   bmse000729   2    
     7    1.423    Height   bmse000729   2    
     8    1.412    Height   bmse000729   2    
     9    3.111    Height   bmse000729   2    
     10   2.445    Height   bmse000729   2    
     11   4.309    Height   bmse000729   2    
     12   5.506    Height   bmse000729   2    
     13   4.523    Height   bmse000729   2    
     14   5.474    Height   bmse000729   2    
     15   10.195   Height   bmse000729   2    
     16   6.039    Height   bmse000729   2    
     17   7.600    Height   bmse000729   2    
     18   10.814   Height   bmse000729   2    
     19   6.905    Height   bmse000729   2    
     20   5.963    Height   bmse000729   2    

   stop_

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

     1    1   152.666   bmse000729   2    
     2    1   152.564   bmse000729   2    
     3    1   150.715   bmse000729   2    
     4    1   150.613   bmse000729   2    
     5    1   150.570   bmse000729   2    
     6    1   150.468   bmse000729   2    
     7    1   148.605   bmse000729   2    
     8    1   148.504   bmse000729   2    
     9    1   132.460   bmse000729   2    
     10   1   132.368   bmse000729   2    
     11   1   125.533   bmse000729   2    
     12   1   125.465   bmse000729   2    
     13   1   125.433   bmse000729   2    
     14   1   125.330   bmse000729   2    
     15   1   125.306   bmse000729   2    
     16   1   125.273   bmse000729   2    
     17   1   117.246   bmse000729   2    
     18   1   117.110   bmse000729   2    
     19   1   58.479    bmse000729   2    
     20   1   58.443    bmse000729   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                        bmse000729
   _Spectral_peak_list.ID                              3
   _Spectral_peak_list.Sample_ID                       1
   _Spectral_peak_list.Sample_label                    $sample_1
   _Spectral_peak_list.Sample_condition_list_ID        1
   _Spectral_peak_list.Sample_condition_list_label     $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                   4
   _Spectral_peak_list.Experiment_name                 '1D DEPT90'
   _Spectral_peak_list.Number_of_spectral_dimensions   1

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

     1   C   13   'Full C'   29761.9047619048   bmse000729   3    

   stop_

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

     1   $software_1   bmse000729   3    
     2   $software_2   bmse000729   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000729   3    
     2   bmse000729   3    
     3   bmse000729   3    
     4   bmse000729   3    
     5   bmse000729   3    
     6   bmse000729   3    
     7   bmse000729   3    
     8   bmse000729   3    
     9   bmse000729   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   125.512   bmse000729   3    
     2   1   125.474   bmse000729   3    
     3   1   125.46    bmse000729   3    
     4   1   125.422   bmse000729   3    
     5   1   125.313   bmse000729   3    
     6   1   125.286   bmse000729   3    
     7   1   125.259   bmse000729   3    
     8   1   117.23    bmse000729   3    
     9   1   117.092   bmse000729   3    

   stop_

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

     1   1   125.512   1   1   1   1   C1   bmse000729   3    
     1   1   125.512   1   1   1   1   C2   bmse000729   3    
     2   1   125.474   1   1   1   1   C1   bmse000729   3    
     2   1   125.474   1   1   1   1   C2   bmse000729   3    
     3   1   125.46    1   1   1   1   C1   bmse000729   3    
     3   1   125.46    1   1   1   1   C2   bmse000729   3    
     4   1   125.422   1   1   1   1   C1   bmse000729   3    
     4   1   125.422   1   1   1   1   C2   bmse000729   3    
     5   1   125.313   1   1   1   1   C1   bmse000729   3    
     5   1   125.313   1   1   1   1   C2   bmse000729   3    
     6   1   125.286   1   1   1   1   C1   bmse000729   3    
     6   1   125.286   1   1   1   1   C2   bmse000729   3    
     7   1   125.259   1   1   1   1   C1   bmse000729   3    
     7   1   125.259   1   1   1   1   C2   bmse000729   3    
     8   1   117.23    1   1   1   1   C3   bmse000729   3    
     9   1   117.092   1   1   1   1   C3   bmse000729   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                        bmse000729
   _Spectral_peak_list.ID                              4
   _Spectral_peak_list.Sample_ID                       1
   _Spectral_peak_list.Sample_label                    $sample_1
   _Spectral_peak_list.Sample_condition_list_ID        1
   _Spectral_peak_list.Sample_condition_list_label     $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                   5
   _Spectral_peak_list.Experiment_name                 '1D DEPT135'
   _Spectral_peak_list.Number_of_spectral_dimensions   1

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

     1   C   13   'Full C'   29761.9047619048   bmse000729   4    

   stop_

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

     1   $software_1   bmse000729   4    
     2   $software_2   bmse000729   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000729   4    
     2    bmse000729   4    
     3    bmse000729   4    
     4    bmse000729   4    
     5    bmse000729   4    
     6    bmse000729   4    
     7    bmse000729   4    
     8    bmse000729   4    
     9    bmse000729   4    
     10   bmse000729   4    
     11   bmse000729   4    
     12   bmse000729   4    
     13   bmse000729   4    

   stop_

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

     1    1   125.512   positive   bmse000729   4    
     2    1   125.474   positive   bmse000729   4    
     3    1   125.46    positive   bmse000729   4    
     4    1   125.422   positive   bmse000729   4    
     5    1   125.313   positive   bmse000729   4    
     6    1   125.286   positive   bmse000729   4    
     7    1   125.258   positive   bmse000729   4    
     8    1   117.229   positive   bmse000729   4    
     9    1   117.092   positive   bmse000729   4    
     10   1   58.469    negative   bmse000729   4    
     11   1   58.446    negative   bmse000729   4    
     12   1   58.434    negative   bmse000729   4    
     13   1   58.409    negative   bmse000729   4    

   stop_

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

     1    1   125.512   1   1   1   1   C1   bmse000729   4    
     1    1   125.512   1   1   1   1   C2   bmse000729   4    
     2    1   125.474   1   1   1   1   C1   bmse000729   4    
     2    1   125.474   1   1   1   1   C2   bmse000729   4    
     3    1   125.46    1   1   1   1   C1   bmse000729   4    
     3    1   125.46    1   1   1   1   C2   bmse000729   4    
     4    1   125.422   1   1   1   1   C1   bmse000729   4    
     4    1   125.422   1   1   1   1   C2   bmse000729   4    
     5    1   125.313   1   1   1   1   C1   bmse000729   4    
     5    1   125.313   1   1   1   1   C2   bmse000729   4    
     6    1   125.286   1   1   1   1   C1   bmse000729   4    
     6    1   125.286   1   1   1   1   C2   bmse000729   4    
     7    1   125.258   1   1   1   1   C1   bmse000729   4    
     7    1   125.258   1   1   1   1   C2   bmse000729   4    
     8    1   117.229   1   1   1   1   C3   bmse000729   4    
     9    1   117.092   1   1   1   1   C3   bmse000729   4    
     10   1   58.469    1   1   1   1   C4   bmse000729   4    
     11   1   58.446    1   1   1   1   C4   bmse000729   4    
     12   1   58.434    1   1   1   1   C4   bmse000729   4    
     13   1   58.409    1   1   1   1   C4   bmse000729   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                        bmse000729
   _Spectral_peak_list.ID                              5
   _Spectral_peak_list.Sample_ID                       1
   _Spectral_peak_list.Sample_label                    $sample_1
   _Spectral_peak_list.Sample_condition_list_ID        1
   _Spectral_peak_list.Sample_condition_list_label     $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                   6
   _Spectral_peak_list.Experiment_name                 '2D [1H,13C]-HSQC'
   _Spectral_peak_list.Number_of_spectral_dimensions   2

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

     1   H   1    'Full H'   6493.50649350649   bmse000729   5    
     2   C   13   'Full C'   18854.049891114    bmse000729   5    

   stop_

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

     1   $software_1   bmse000729   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000729   5    
     2   bmse000729   5    
     3   bmse000729   5    
     4   bmse000729   5    

   stop_

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

     1   1   7.157     1JCH   bmse000729   5    
     1   2   125.352   1JCH   bmse000729   5    
     2   1   7.252     1JCH   bmse000729   5    
     2   2   125.161   1JCH   bmse000729   5    
     3   1   7.169     1JCH   bmse000729   5    
     3   2   117.089   1JCH   bmse000729   5    
     4   1   4.691     1JCH   bmse000729   5    
     4   2   58.289    1JCH   bmse000729   5    

   stop_

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

     1   1   7.157     1   1   1   1   H11   bmse000729   5    
     1   1   7.157     1   1   1   1   H12   bmse000729   5    
     1   1   7.157     1   1   1   1   H13   bmse000729   5    
     1   2   125.352   1   1   1   1   C1    bmse000729   5    
     1   2   125.352   1   1   1   1   C2    bmse000729   5    
     2   1   7.252     1   1   1   1   H11   bmse000729   5    
     2   1   7.252     1   1   1   1   H12   bmse000729   5    
     2   1   7.252     1   1   1   1   H13   bmse000729   5    
     2   2   125.161   1   1   1   1   C1    bmse000729   5    
     2   2   125.161   1   1   1   1   C2    bmse000729   5    
     3   1   7.169     1   1   1   1   H11   bmse000729   5    
     3   1   7.169     1   1   1   1   H12   bmse000729   5    
     3   1   7.169     1   1   1   1   H13   bmse000729   5    
     3   2   117.089   1   1   1   1   C3    bmse000729   5    
     4   1   4.691     1   1   1   1   H14   bmse000729   5    
     4   1   4.691     1   1   1   1   H15   bmse000729   5    
     4   2   58.289    1   1   1   1   C4    bmse000729   5    

   stop_

save_