data_bmse000714

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000714
   _Entry.Title                         2_ethylpiperidine
   _Entry.Version_type                  update
   _Entry.Submission_date               2010-03-26
   _Entry.Accession_date                2010-03-26
   _Entry.Last_release_date             2012-10-26
   _Entry.Original_release_date         2010-03-26
   _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/BMSE000714
   _Entry.BMRB_internal_directory_name  2_ethylpiperidine

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

     1   Francisca   Jofre      ?    bmse000714    
     2   Mark        Anderson   E.   bmse000714    
     3   John        Markley    L.   bmse000714    
     4   Ravi        Rapolu     ?    bmse000714    

   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   bmse000714    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000714    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   9    bmse000714    
     '1H chemical shifts'    26   bmse000714    

   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    .   .   2010-03-26   2010-03-26   original   BMRB     'Original spectra from MMC'                                                            bmse000714    
     2    .   .   2010-08-06   2010-03-26   update     Author   '1H_13C_HSQC data updated'                                                             bmse000714    
     3    .   .   2010-10-08   2010-03-26   update     BMRB     'Removed empty loops for database compliance'                                          bmse000714    
     4    .   .   2010-11-16   2010-03-26   update     BMRB     'Updated chem comp Paramagnetic and Aromatic'                                          bmse000714    
     5    .   .   2010-11-30   2010-03-26   update     BMRB     'Added 1 PDB ID to Chem_comp_db_link'                                                  bmse000714    
     6    .   .   2011-01-31   2010-03-26   update     BMRB     'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C'                               bmse000714    
     7    .   .   2011-04-04   2010-03-26   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000714    
     8    .   .   2011-09-09   2010-03-26   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000714    
     9    .   .   2011-12-14   2010-03-26   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000714    
     10   .   .   2012-04-06   2010-03-26   update     BMRB     'Updating or adding transitions and assignments - again'                               bmse000714    
     11   .   .   2012-09-13   2010-03-26   update     BMRB     'Added PubChem SID 111677846 to database loop'                                         bmse000714    
     12   .   .   2012-10-17   2010-03-26   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000714    
     13   .   .   2012-10-26   2010-03-26   update     BMRB     'removed existing assignments, existing spectral peaks'                                bmse000714    
     14   .   .   2012-10-26   2010-03-26   update     BMRB     'Updating assignments with fixed assignment file'                                      bmse000714    
     15   .   .   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000714    
     16   .   .   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000714    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000714
   _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.   bmse000714   1    
     2    T.   Barrett      T.   ?    bmse000714   1    
     3    D.   Benson       D.   A.   bmse000714   1    
     4    S.   Bryant       S.   H.   bmse000714   1    
     5    K.   Canese       K.   ?    bmse000714   1    
     6    V.   Chetvenin    V.   ?    bmse000714   1    
     7    D.   Church       D.   M.   bmse000714   1    
     8    M.   DiCuccio     M.   ?    bmse000714   1    
     9    R.   Edgar        R.   ?    bmse000714   1    
     10   S.   Federhen     S.   ?    bmse000714   1    
     11   L.   Geer         L.   Y.   bmse000714   1    
     12   W.   Helmberg     W.   ?    bmse000714   1    
     13   Y.   Kapustin     Y.   ?    bmse000714   1    
     14   D.   Kenton       D.   L.   bmse000714   1    
     15   O.   Khovayko     O.   ?    bmse000714   1    
     16   D.   Lipman       D.   J.   bmse000714   1    
     17   T.   Madden       T.   L.   bmse000714   1    
     18   D.   Maglott      D.   R.   bmse000714   1    
     19   J.   Ostell       J.   ?    bmse000714   1    
     20   K.   Pruitt       K.   D.   bmse000714   1    
     21   G.   Schuler      G.   D.   bmse000714   1    
     22   L.   Schriml      L.   M.   bmse000714   1    
     23   E.   Sequeira     E.   ?    bmse000714   1    
     24   S.   Sherry       S.   T.   bmse000714   1    
     25   K.   Sirotkin     K.   ?    bmse000714   1    
     26   A.   Souvorov     A.   ?    bmse000714   1    
     27   G.   Starchenko   G.   ?    bmse000714   1    
     28   T.   Suzek        T.   O.   bmse000714   1    
     29   R.   Tatusov      R.   ?    bmse000714   1    
     30   T.   Tatusova     T.   A.   bmse000714   1    
     31   L.   Bagner       L.   ?    bmse000714   1    
     32   E.   Yaschenko    E.   ?    bmse000714   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000714
   _Assembly.ID                    1
   _Assembly.Name                  2-ethylpiperidine
   _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-ethylpiperidine   1   $2-ethylpiperidine   yes   native   no   no   bmse000714   1    

   stop_

save_

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

save_2-ethylpiperidine
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     2-ethylpiperidine
   _Entity.Entry_ID                         bmse000714
   _Entity.ID                               1
   _Entity.Name                             2-ethylpiperidine
   _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   bmse000714   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      bmse000714
   _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   $2-ethylpiperidine   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000714   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      bmse000714
   _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   $2-ethylpiperidine   'chemical synthesis'   bmse000714   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                     bmse000714
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         2-ethylpiperidine
   _Chem_comp.Type                         non-polymer
   _Chem_comp.BMRB_code                    bmse000714
   _Chem_comp.InChI_code                   InChI=1S/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3/t7-/m1/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     no
   _Chem_comp.Formula                      'C7 H15 N'
   _Chem_comp.Formula_weight               113.2007
   _Chem_comp.Formula_mono_iso_wt_nat      113.1204494867
   _Chem_comp.Formula_mono_iso_wt_13C      120.1439333513
   _Chem_comp.Formula_mono_iso_wt_15N      114.1174843799
   _Chem_comp.Formula_mono_iso_wt_13C_15N  121.1409682445
   _Chem_comp.Image_file_name              bmse000714.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000714.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

     'Piperidine, 2-ethyl-'    synonym   bmse000714   1    
     2-Ethylpiperidine         synonym   bmse000714   1    
     2-Ethyl-piperidine        synonym   bmse000714   1    
     .alpha.-Ethylpiperidine   synonym   bmse000714   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/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3             INCHI   na       na      bmse000714   1    
     InChI=1S/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3/t7-/m1/s1   INCHI   ALATIS   3.003   bmse000714   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-ethylpiperidine   PUBCHEM_IUPAC_NAME               bmse000714   1    
     2-ethylpiperidine   PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000714   1    
     2-ethylpiperidine   PUBCHEM_IUPAC_OPENEYE_NAME       bmse000714   1    
     2-ethylpiperidine   PUBCHEM_IUPAC_CAS_NAME           bmse000714   1    
     2-ethylpiperidine   PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000714   1    

   stop_

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

     canonical   CCC1CCCCN1   bmse000714   1    
     isomeric    CCC1CCCCN1   bmse000714   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

     N8    N   4.5981   -0.6900   1    bmse000714   1    
     C7    C   3.7321   -0.1900   2    bmse000714   1    
     C5    C   3.7321   0.8100    3    bmse000714   1    
     C3    C   4.5981   1.3100    4    bmse000714   1    
     C4    C   5.4641   0.8100    5    bmse000714   1    
     C6    C   5.4641   -0.1900   6    bmse000714   1    
     C2    C   2.8660   -0.6900   7    bmse000714   1    
     C1    C   2.0000   -0.1900   8    bmse000714   1    
     H22   H   3.7321   -1.0400   9    bmse000714   1    
     H18   H   3.5200   1.3926    10   bmse000714   1    
     H19   H   3.1215   0.7023    11   bmse000714   1    
     H14   H   4.9966   1.7850    12   bmse000714   1    
     H15   H   4.1996   1.7850    13   bmse000714   1    
     H16   H   6.0747   0.7023    14   bmse000714   1    
     H17   H   5.6762   1.3926    15   bmse000714   1    
     H20   H   5.6762   -0.7726   16   bmse000714   1    
     H21   H   6.0747   -0.0823   17   bmse000714   1    
     H23   H   4.5981   -1.3100   18   bmse000714   1    
     H12   H   2.4675   -1.1650   19   bmse000714   1    
     H13   H   3.2646   -1.1650   20   bmse000714   1    
     H9    H   2.3100   0.3469    21   bmse000714   1    
     H10   H   1.4631   0.1200    22   bmse000714   1    
     H11   H   1.6900   -0.7269   23   bmse000714   1    

   stop_

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

     N8    N1    BMRB     bmse000714   1    
     C7    C2    BMRB     bmse000714   1    
     C5    C3    BMRB     bmse000714   1    
     C3    C4    BMRB     bmse000714   1    
     C4    C5    BMRB     bmse000714   1    
     C6    C6    BMRB     bmse000714   1    
     C2    C7    BMRB     bmse000714   1    
     C1    C8    BMRB     bmse000714   1    
     H22   H9    BMRB     bmse000714   1    
     H18   H10   BMRB     bmse000714   1    
     H19   H11   BMRB     bmse000714   1    
     H14   H12   BMRB     bmse000714   1    
     H15   H13   BMRB     bmse000714   1    
     H16   H14   BMRB     bmse000714   1    
     H17   H15   BMRB     bmse000714   1    
     H20   H16   BMRB     bmse000714   1    
     H21   H17   BMRB     bmse000714   1    
     H23   H18   BMRB     bmse000714   1    
     H12   H19   BMRB     bmse000714   1    
     H13   H20   BMRB     bmse000714   1    
     H9    H21   BMRB     bmse000714   1    
     H10   H22   BMRB     bmse000714   1    
     H11   H23   BMRB     bmse000714   1    
     N8    N8    ALATIS   bmse000714   1    
     C7    C7    ALATIS   bmse000714   1    
     C5    C5    ALATIS   bmse000714   1    
     C3    C3    ALATIS   bmse000714   1    
     C4    C4    ALATIS   bmse000714   1    
     C6    C6    ALATIS   bmse000714   1    
     C2    C2    ALATIS   bmse000714   1    
     C1    C1    ALATIS   bmse000714   1    
     H22   H22   ALATIS   bmse000714   1    
     H18   H18   ALATIS   bmse000714   1    
     H19   H19   ALATIS   bmse000714   1    
     H14   H14   ALATIS   bmse000714   1    
     H15   H15   ALATIS   bmse000714   1    
     H16   H16   ALATIS   bmse000714   1    
     H17   H17   ALATIS   bmse000714   1    
     H20   H20   ALATIS   bmse000714   1    
     H21   H21   ALATIS   bmse000714   1    
     H23   H23   ALATIS   bmse000714   1    
     H12   H12   ALATIS   bmse000714   1    
     H13   H13   ALATIS   bmse000714   1    
     H9    H9    ALATIS   bmse000714   1    
     H10   H10   ALATIS   bmse000714   1    
     H11   H11   ALATIS   bmse000714   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   N8   C7    bmse000714   1    
     2    covalent   SING   N8   C6    bmse000714   1    
     3    covalent   SING   N8   H23   bmse000714   1    
     4    covalent   SING   C7   C5    bmse000714   1    
     5    covalent   SING   C7   C2    bmse000714   1    
     6    covalent   SING   C7   H22   bmse000714   1    
     7    covalent   SING   C5   C3    bmse000714   1    
     8    covalent   SING   C5   H18   bmse000714   1    
     9    covalent   SING   C5   H19   bmse000714   1    
     10   covalent   SING   C3   C4    bmse000714   1    
     11   covalent   SING   C3   H14   bmse000714   1    
     12   covalent   SING   C3   H15   bmse000714   1    
     13   covalent   SING   C4   C6    bmse000714   1    
     14   covalent   SING   C4   H16   bmse000714   1    
     15   covalent   SING   C4   H17   bmse000714   1    
     16   covalent   SING   C6   H20   bmse000714   1    
     17   covalent   SING   C6   H21   bmse000714   1    
     18   covalent   SING   C2   C1    bmse000714   1    
     19   covalent   SING   C2   H12   bmse000714   1    
     20   covalent   SING   C2   H13   bmse000714   1    
     21   covalent   SING   C1   H9    bmse000714   1    
     22   covalent   SING   C1   H10   bmse000714   1    
     23   covalent   SING   C1   H11   bmse000714   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          111677846      sid                    2-ethylpiperidine   'matching entry'   bmse000714   1    
     no    PubChem          94205          cid                    2-ethylpiperidine   'matching entry'   bmse000714   1    
     no    PubChem          10365251       sid                    2-ethylpiperidine   'matching entry'   bmse000714   1    
     no    PubChem          127014         sid                    2-ethylpiperidine   'matching entry'   bmse000714   1    
     no    PubChem          85731596       sid                    2-ethylpiperidine   'matching entry'   bmse000714   1    
     no    'CAS Registry'   1484-80-6      'registry number'      2-ethylpiperidine   'matching entry'   bmse000714   1    
     no    ChEBI            CHEBI:127752   ?                      2-ethylpiperidine   'matching entry'   bmse000714   1    
     no    DTP/NCI          211477         ?                      2-ethylpiperidine   'matching entry'   bmse000714   1    
     no    NIST             3625152701     ?                      2-ethylpiperidine   'matching entry'   bmse000714   1    
     yes   MMCD             cq_11162       ?                      2-ethylpiperidine   'matching entry'   bmse000714   1    
     yes   CAS              1484-80-6      ?                      2-ethylpiperidine   'matching entry'   bmse000714   1    
     no    PDB              2EP            'Chemical Component'   2-ethylpiperidine   'matching entry'   bmse000714   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   bmse000714   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000714
   _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-ethylpiperidine    'natural abundance'   1   $2-ethylpiperidine   Solute      100   mM   n/a   2-ethylpiperidine   n/a   bmse000714   1    
     2   D2O                  ?                     1   ?                    Solvent     100   %    ?     ?                   ?     bmse000714   1    
     3   'sodium phosphate'   ?                     1   ?                    Buffer      50    mM   ?     ?                   ?     bmse000714   1    
     4   'sodium azide'       ?                     1   ?                    Cytocide    500   uM   ?     ?                   ?     bmse000714   1    
     5   DSS                  ?                     1   ?                    Reference   500   uM   ?     ?                   ?     bmse000714   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      bmse000714
   _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   bmse000714   1    
     temperature   298   K    bmse000714   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000714
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000714   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000714   1    
     Processing        bmse000714   1    
     'Data analysis'   bmse000714   1    
     'Peak picking'    bmse000714   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000714
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000714   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000714   2    
     Processing        bmse000714   2    
     'Data analysis'   bmse000714   2    
     'Peak picking'    bmse000714   2    

   stop_

save_

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

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

save_Bruker_DMX_500
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_500
   _NMR_spectrometer.Entry_ID        bmse000714
   _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      bmse000714
   _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   bmse000714   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000714   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000714   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000714   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000714   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000714   1    
     7   '2D [1H,13C]-HMBC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000714   1    
     8   '2D [1H,1H]-COSY'    yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000714   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'   bmse000714   1    
     1   1H.png            image/png        nmr/set01/spectra   'Spectral image'             bmse000714   1    
     2   HH_TOCSY          text/directory   nmr/set01/          'NMR experiment directory'   bmse000714   1    
     2   HH_TOCSY.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000714   1    
     3   13C               text/directory   nmr/set01/          'NMR experiment directory'   bmse000714   1    
     3   13C.png           image/png        nmr/set01/spectra   'Spectral image'             bmse000714   1    
     4   DEPT_90           text/directory   nmr/set01/          'NMR experiment directory'   bmse000714   1    
     4   DEPT_90.png       image/png        nmr/set01/spectra   'Spectral image'             bmse000714   1    
     5   DEPT_135          text/directory   nmr/set01/          'NMR experiment directory'   bmse000714   1    
     5   DEPT_135.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000714   1    
     6   1H_13C_HSQC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000714   1    
     6   1H_13C_HSQC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000714   1    
     7   1H_13C_HMBC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000714   1    
     7   1H_13C_HMBC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000714   1    
     8   HH_COSY           text/directory   nmr/set01/          'NMR experiment directory'   bmse000714   1    
     8   HH_COSY.png       image/png        nmr/set01/spectra   'Spectral image'             bmse000714   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      bmse000714
   _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   bmse000714   1    
     C   13   DSS   'methyl carbon'    ppm   0.00   internal   direct   1.000000000   bmse000714   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                     bmse000714
   _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   bmse000714   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000714   1    
     3   '1D 13C'             1   $sample_1   bmse000714   1    
     4   '1D DEPT90'          1   $sample_1   bmse000714   1    
     5   '1D DEPT135'         1   $sample_1   bmse000714   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000714   1    
     7   '2D [1H,13C]-HMBC'   1   $sample_1   bmse000714   1    
     8   '2D [1H,1H]-COSY'    1   $sample_1   bmse000714   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   bmse000714   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   C7    C   13   61       1   C2    bmse000714   1    
     2    1   1   1   C5    C   13   30.518   1   C3    bmse000714   1    
     3    1   1   1   C3    C   13   24.309   4   C4    bmse000714   1    
     4    1   1   1   C3    C   13   24.720   4   C4    bmse000714   1    
     5    1   1   1   C4    C   13   24.309   4   C5    bmse000714   1    
     6    1   1   1   C4    C   13   24.720   4   C5    bmse000714   1    
     7    1   1   1   C6    C   13   47.393   1   C6    bmse000714   1    
     8    1   1   1   C2    C   13   29.097   1   C7    bmse000714   1    
     9    1   1   1   C1    C   13   11.457   1   C8    bmse000714   1    
     10   1   1   1   H22   H   1    2.972    1   H9    bmse000714   1    
     11   1   1   1   H18   H   1    2.006    2   H10   bmse000714   1    
     12   1   1   1   H18   H   1    1.384    2   H10   bmse000714   1    
     13   1   1   1   H19   H   1    2.006    2   H11   bmse000714   1    
     14   1   1   1   H19   H   1    1.384    2   H11   bmse000714   1    
     15   1   1   1   H14   H   1    1.866    4   H12   bmse000714   1    
     16   1   1   1   H14   H   1    1.625    4   H12   bmse000714   1    
     17   1   1   1   H14   H   1    1.496    4   H12   bmse000714   1    
     18   1   1   1   H15   H   1    1.866    4   H13   bmse000714   1    
     19   1   1   1   H15   H   1    1.625    4   H13   bmse000714   1    
     20   1   1   1   H15   H   1    1.496    4   H13   bmse000714   1    
     21   1   1   1   H16   H   1    1.866    4   H14   bmse000714   1    
     22   1   1   1   H16   H   1    1.625    4   H14   bmse000714   1    
     23   1   1   1   H16   H   1    1.496    4   H14   bmse000714   1    
     24   1   1   1   H17   H   1    1.866    4   H15   bmse000714   1    
     25   1   1   1   H17   H   1    1.625    4   H15   bmse000714   1    
     26   1   1   1   H17   H   1    1.496    4   H15   bmse000714   1    
     27   1   1   1   H20   H   1    2.972    4   H16   bmse000714   1    
     28   1   1   1   H20   H   1    3.372    4   H16   bmse000714   1    
     29   1   1   1   H21   H   1    2.972    4   H17   bmse000714   1    
     30   1   1   1   H21   H   1    3.372    4   H17   bmse000714   1    
     31   1   1   1   H12   H   1    1.625    4   H19   bmse000714   1    
     32   1   1   1   H13   H   1    1.625    4   H20   bmse000714   1    
     33   1   1   1   H9    H   1    0.96     1   H21   bmse000714   1    
     34   1   1   1   H10   H   1    0.96     1   H22   bmse000714   1    
     35   1   1   1   H11   H   1    0.96     1   H23   bmse000714   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                       bmse000714
   _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   bmse000714   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   bmse000714   1    
     2   $software_2   bmse000714   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000714   1    
     2   bmse000714   1    
     3   bmse000714   1    
     4   bmse000714   1    
     5   bmse000714   1    
     6   bmse000714   1    
     7   bmse000714   1    
     8   bmse000714   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   bmse000714   1    
     2   2   0.5   integration   bmse000714   1    
     3   1   0.5   integration   bmse000714   1    
     4   2   0.5   integration   bmse000714   1    
     5   3   0.5   integration   bmse000714   1    
     6   1   0.5   integration   bmse000714   1    
     7   1   0.5   integration   bmse000714   1    
     8   3   0.5   integration   bmse000714   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   3.372   m   bmse000714   1    
     2   1   2.972   m   bmse000714   1    
     3   1   2.006   m   bmse000714   1    
     4   1   1.866   m   bmse000714   1    
     5   1   1.625   m   bmse000714   1    
     6   1   1.496   m   bmse000714   1    
     7   1   1.384   m   bmse000714   1    
     8   1   0.96    t   bmse000714   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   3.372   1   1   1   1   H20   bmse000714   1    
     1   1   3.372   1   1   1   1   H21   bmse000714   1    
     2   1   2.972   1   1   1   1   H20   bmse000714   1    
     2   1   2.972   1   1   1   1   H21   bmse000714   1    
     2   1   2.972   1   1   1   1   H22   bmse000714   1    
     3   1   2.006   1   1   1   1   H18   bmse000714   1    
     3   1   2.006   1   1   1   1   H19   bmse000714   1    
     4   1   1.866   1   1   1   1   H14   bmse000714   1    
     4   1   1.866   1   1   1   1   H15   bmse000714   1    
     4   1   1.866   1   1   1   1   H16   bmse000714   1    
     4   1   1.866   1   1   1   1   H17   bmse000714   1    
     5   1   1.625   1   1   1   1   H14   bmse000714   1    
     5   1   1.625   1   1   1   1   H15   bmse000714   1    
     5   1   1.625   1   1   1   1   H16   bmse000714   1    
     5   1   1.625   1   1   1   1   H17   bmse000714   1    
     5   1   1.625   1   1   1   1   H12   bmse000714   1    
     5   1   1.625   1   1   1   1   H13   bmse000714   1    
     6   1   1.496   1   1   1   1   H14   bmse000714   1    
     6   1   1.496   1   1   1   1   H15   bmse000714   1    
     6   1   1.496   1   1   1   1   H16   bmse000714   1    
     6   1   1.496   1   1   1   1   H17   bmse000714   1    
     7   1   1.384   1   1   1   1   H18   bmse000714   1    
     7   1   1.384   1   1   1   1   H19   bmse000714   1    
     8   1   0.96    1   1   1   1   H9    bmse000714   1    
     8   1   0.96    1   1   1   1   H10   bmse000714   1    
     8   1   0.96    1   1   1   1   H11   bmse000714   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000714   1    
     2    bmse000714   1    
     3    bmse000714   1    
     4    bmse000714   1    
     5    bmse000714   1    
     6    bmse000714   1    
     7    bmse000714   1    
     8    bmse000714   1    
     9    bmse000714   1    
     10   bmse000714   1    
     11   bmse000714   1    
     12   bmse000714   1    
     13   bmse000714   1    
     14   bmse000714   1    
     15   bmse000714   1    
     16   bmse000714   1    
     17   bmse000714   1    
     18   bmse000714   1    
     19   bmse000714   1    
     20   bmse000714   1    
     21   bmse000714   1    
     22   bmse000714   1    
     23   bmse000714   1    
     24   bmse000714   1    
     25   bmse000714   1    
     26   bmse000714   1    
     27   bmse000714   1    
     28   bmse000714   1    
     29   bmse000714   1    
     30   bmse000714   1    
     31   bmse000714   1    
     32   bmse000714   1    
     33   bmse000714   1    
     34   bmse000714   1    
     35   bmse000714   1    
     36   bmse000714   1    
     37   bmse000714   1    
     38   bmse000714   1    
     39   bmse000714   1    
     40   bmse000714   1    
     41   bmse000714   1    
     42   bmse000714   1    
     43   bmse000714   1    
     44   bmse000714   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    27602620    Height   bmse000714   1    
     2    31257796    Height   bmse000714   1    
     3    8141318     Height   bmse000714   1    
     4    9673712     Height   bmse000714   1    
     5    15699839    Height   bmse000714   1    
     6    18677644    Height   bmse000714   1    
     7    17540670    Height   bmse000714   1    
     8    19186832    Height   bmse000714   1    
     9    16649881    Height   bmse000714   1    
     10   10858038    Height   bmse000714   1    
     11   11191325    Height   bmse000714   1    
     12   22767562    Height   bmse000714   1    
     13   23730578    Height   bmse000714   1    
     14   42484296    Height   bmse000714   1    
     15   43361004    Height   bmse000714   1    
     16   20954258    Height   bmse000714   1    
     17   20827994    Height   bmse000714   1    
     18   26281310    Height   bmse000714   1    
     19   28535156    Height   bmse000714   1    
     20   47192376    Height   bmse000714   1    
     21   57093196    Height   bmse000714   1    
     22   57079204    Height   bmse000714   1    
     23   17895896    Height   bmse000714   1    
     24   38082892    Height   bmse000714   1    
     25   45961812    Height   bmse000714   1    
     26   66846948    Height   bmse000714   1    
     27   63513928    Height   bmse000714   1    
     28   54832840    Height   bmse000714   1    
     29   28790458    Height   bmse000714   1    
     30   10920083    Height   bmse000714   1    
     31   18984354    Height   bmse000714   1    
     32   9923094     Height   bmse000714   1    
     33   26711906    Height   bmse000714   1    
     34   17678188    Height   bmse000714   1    
     35   18496086    Height   bmse000714   1    
     36   25067374    Height   bmse000714   1    
     37   10698684    Height   bmse000714   1    
     38   13863689    Height   bmse000714   1    
     39   13065252    Height   bmse000714   1    
     40   28543084    Height   bmse000714   1    
     41   23293012    Height   bmse000714   1    
     42   121548008   Height   bmse000714   1    
     43   243673408   Height   bmse000714   1    
     44   117530864   Height   bmse000714   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   3.384   bmse000714   1    
     2    1   3.358   bmse000714   1    
     3    1   3.041   bmse000714   1    
     4    1   3.035   bmse000714   1    
     5    1   3.027   bmse000714   1    
     6    1   3.020   bmse000714   1    
     7    1   3.014   bmse000714   1    
     8    1   3.006   bmse000714   1    
     9    1   3.000   bmse000714   1    
     10   1   2.991   bmse000714   1    
     11   1   2.985   bmse000714   1    
     12   1   2.978   bmse000714   1    
     13   1   2.972   bmse000714   1    
     14   1   2.952   bmse000714   1    
     15   1   2.946   bmse000714   1    
     16   1   2.927   bmse000714   1    
     17   1   2.920   bmse000714   1    
     18   1   2.018   bmse000714   1    
     19   1   1.991   bmse000714   1    
     20   1   1.875   bmse000714   1    
     21   1   1.852   bmse000714   1    
     22   1   1.851   bmse000714   1    
     23   1   1.674   bmse000714   1    
     24   1   1.659   bmse000714   1    
     25   1   1.645   bmse000714   1    
     26   1   1.632   bmse000714   1    
     27   1   1.617   bmse000714   1    
     28   1   1.602   bmse000714   1    
     29   1   1.589   bmse000714   1    
     30   1   1.580   bmse000714   1    
     31   1   1.573   bmse000714   1    
     32   1   1.534   bmse000714   1    
     33   1   1.509   bmse000714   1    
     34   1   1.503   bmse000714   1    
     35   1   1.489   bmse000714   1    
     36   1   1.483   bmse000714   1    
     37   1   1.458   bmse000714   1    
     38   1   1.426   bmse000714   1    
     39   1   1.419   bmse000714   1    
     40   1   1.396   bmse000714   1    
     41   1   1.372   bmse000714   1    
     42   1   0.975   bmse000714   1    
     43   1   0.959   bmse000714   1    
     44   1   0.944   bmse000714   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                       bmse000714
   _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   bmse000714   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   bmse000714   2    
     2   $software_2   bmse000714   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000714   2    
     2   bmse000714   2    
     3   bmse000714   2    
     4   bmse000714   2    
     5   bmse000714   2    
     6   bmse000714   2    
     7   bmse000714   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   61       bmse000714   2    
     2   1   47.393   bmse000714   2    
     3   1   30.518   bmse000714   2    
     4   1   29.097   bmse000714   2    
     5   1   24.72    bmse000714   2    
     6   1   24.309   bmse000714   2    
     7   1   11.457   bmse000714   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   61       1   1   1   1   C7   bmse000714   2    
     2   1   47.393   1   1   1   1   C6   bmse000714   2    
     3   1   30.518   1   1   1   1   C5   bmse000714   2    
     4   1   29.097   1   1   1   1   C2   bmse000714   2    
     5   1   24.72    1   1   1   1   C3   bmse000714   2    
     5   1   24.72    1   1   1   1   C4   bmse000714   2    
     6   1   24.309   1   1   1   1   C3   bmse000714   2    
     6   1   24.309   1   1   1   1   C4   bmse000714   2    
     7   1   11.457   1   1   1   1   C1   bmse000714   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse000714   2    
     2   bmse000714   2    
     3   bmse000714   2    
     4   bmse000714   2    
     5   bmse000714   2    
     6   bmse000714   2    
     7   bmse000714   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   315273440   Height   bmse000714   2    
     2   385882464   Height   bmse000714   2    
     3   324320608   Height   bmse000714   2    
     4   426085984   Height   bmse000714   2    
     5   418482304   Height   bmse000714   2    
     6   440863296   Height   bmse000714   2    
     7   448150464   Height   bmse000714   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   61.012   bmse000714   2    
     2   1   47.405   bmse000714   2    
     3   1   30.529   bmse000714   2    
     4   1   29.106   bmse000714   2    
     5   1   24.724   bmse000714   2    
     6   1   24.324   bmse000714   2    
     7   1   11.472   bmse000714   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                       bmse000714
   _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   bmse000714   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   bmse000714   3    
     2   $software_2   bmse000714   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000714   3    

   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   61.001   s   bmse000714   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   61.001   1   1   1   1   C7   bmse000714   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                       bmse000714
   _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   bmse000714   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   bmse000714   4    
     2   $software_2   bmse000714   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000714   4    
     2   bmse000714   4    
     3   bmse000714   4    
     4   bmse000714   4    
     5   bmse000714   4    
     6   bmse000714   4    
     7   bmse000714   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   61.002   positive   bmse000714   4    
     2   1   47.395   negative   bmse000714   4    
     3   1   30.52    negative   bmse000714   4    
     4   1   29.099   negative   bmse000714   4    
     5   1   24.721   negative   bmse000714   4    
     6   1   24.313   negative   bmse000714   4    
     7   1   11.458   positive   bmse000714   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   61.002   1   1   1   1   C7   bmse000714   4    
     2   1   47.395   1   1   1   1   C6   bmse000714   4    
     3   1   30.52    1   1   1   1   C5   bmse000714   4    
     4   1   29.099   1   1   1   1   C2   bmse000714   4    
     5   1   24.721   1   1   1   1   C3   bmse000714   4    
     5   1   24.721   1   1   1   1   C4   bmse000714   4    
     6   1   24.313   1   1   1   1   C3   bmse000714   4    
     6   1   24.313   1   1   1   1   C4   bmse000714   4    
     7   1   11.458   1   1   1   1   C1   bmse000714   4    

   stop_

save_

save_spectral_peak_HSQC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_HSQC
   _Spectral_peak_list.Entry_ID                       bmse000714
   _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   bmse000714   5    
     2   C   13   'Full C'   18854.049891114    bmse000714   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   bmse000714   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000714   5    
     2    bmse000714   5    
     3    bmse000714   5    
     4    bmse000714   5    
     5    bmse000714   5    
     6    bmse000714   5    
     7    bmse000714   5    
     8    bmse000714   5    
     9    bmse000714   5    
     10   bmse000714   5    

   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   3.02     bmse000714   5    
     1    2   60.953   bmse000714   5    
     2    1   3.371    bmse000714   5    
     2    2   47.375   bmse000714   5    
     3    1   2.956    bmse000714   5    
     3    2   47.375   bmse000714   5    
     4    1   2.007    bmse000714   5    
     4    2   30.487   bmse000714   5    
     5    1   1.392    bmse000714   5    
     5    2   30.487   bmse000714   5    
     6    1   1.639    bmse000714   5    
     6    2   29.073   bmse000714   5    
     7    1   1.868    bmse000714   5    
     7    2   24.564   bmse000714   5    
     8    1   1.618    bmse000714   5    
     8    2   24.564   bmse000714   5    
     9    1   1.494    bmse000714   5    
     9    2   24.323   bmse000714   5    
     10   1   0.959    bmse000714   5    
     10   2   11.44    bmse000714   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   3.02     1   1   1   1   H22   bmse000714   5    
     1    2   60.953   1   1   1   1   C7    bmse000714   5    
     2    1   3.371    1   1   1   1   H20   bmse000714   5    
     2    1   3.371    1   1   1   1   H21   bmse000714   5    
     2    2   47.375   1   1   1   1   C6    bmse000714   5    
     3    1   2.956    1   1   1   1   H20   bmse000714   5    
     3    1   2.956    1   1   1   1   H21   bmse000714   5    
     3    2   47.375   1   1   1   1   C6    bmse000714   5    
     4    1   2.007    1   1   1   1   H18   bmse000714   5    
     4    1   2.007    1   1   1   1   H19   bmse000714   5    
     4    2   30.487   1   1   1   1   C5    bmse000714   5    
     5    1   1.392    1   1   1   1   H18   bmse000714   5    
     5    1   1.392    1   1   1   1   H19   bmse000714   5    
     5    2   30.487   1   1   1   1   C5    bmse000714   5    
     6    1   1.639    1   1   1   1   H12   bmse000714   5    
     6    1   1.639    1   1   1   1   H13   bmse000714   5    
     6    2   29.073   1   1   1   1   C2    bmse000714   5    
     7    1   1.868    1   1   1   1   H14   bmse000714   5    
     7    1   1.868    1   1   1   1   H15   bmse000714   5    
     7    1   1.868    1   1   1   1   H16   bmse000714   5    
     7    1   1.868    1   1   1   1   H17   bmse000714   5    
     7    2   24.564   1   1   1   1   C3    bmse000714   5    
     7    2   24.564   1   1   1   1   C4    bmse000714   5    
     8    1   1.618    1   1   1   1   H14   bmse000714   5    
     8    1   1.618    1   1   1   1   H15   bmse000714   5    
     8    1   1.618    1   1   1   1   H16   bmse000714   5    
     8    1   1.618    1   1   1   1   H17   bmse000714   5    
     8    2   24.564   1   1   1   1   C3    bmse000714   5    
     8    2   24.564   1   1   1   1   C4    bmse000714   5    
     9    1   1.494    1   1   1   1   H14   bmse000714   5    
     9    1   1.494    1   1   1   1   H15   bmse000714   5    
     9    1   1.494    1   1   1   1   H16   bmse000714   5    
     9    1   1.494    1   1   1   1   H17   bmse000714   5    
     9    2   24.323   1   1   1   1   C3    bmse000714   5    
     9    2   24.323   1   1   1   1   C4    bmse000714   5    
     10   1   0.959    1   1   1   1   H9    bmse000714   5    
     10   1   0.959    1   1   1   1   H10   bmse000714   5    
     10   1   0.959    1   1   1   1   H11   bmse000714   5    
     10   2   11.44    1   1   1   1   C1    bmse000714   5    

   stop_

save_
