data_bmse001198

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

save_entry_information
   _Entry.Sf_category                  entry_information
   _Entry.Sf_framecode                 entry_information
   _Entry.ID                           bmse001198
   _Entry.Title                      
;
Acenaphthene
;
   _Entry.Type                         'metabolite/natural product'
   _Entry.Version_type                 original
   _Entry.Submission_date              2016-06-24
   _Entry.Accession_date               2016-06-24
   _Entry.Last_release_date            2016-06-24
   _Entry.Original_release_date        2016-06-24
   _Entry.Origination                  author
   _Entry.NMR_STAR_version             3.1.1.92
   _Entry.Original_NMR_STAR_version    3.1.1.92
   _Entry.Experimental_method          NMR
   _Entry.Experimental_method_subtype  solution
   _Entry.DOI                          10.13018/BMSE001198

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

     1   Maria         Nesterova   M.   .    .    bmse001198    
     2   Lawrence      Clos        L.   J.   II   bmse001198    
     3   Christopher   Stancic     C.   .    .    bmse001198    
     4   Mark          Anderson    M.   E.   .    bmse001198    
     5   John          Markley     J.   L.   .    bmse001198    

   stop_

   loop_
      _Entry_src.ID
      _Entry_src.Project_name
      _Entry_src.Organization_full_name
      _Entry_src.Organization_initials
      _Entry_src.Entry_ID

     1   metabolomics   'National Magnetic Resonance Facility at Madison'   NMRFAM   bmse001198    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse001198    
     spectral_peak_list         5   bmse001198    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   12   bmse001198    
     '1H chemical shifts'    10   bmse001198    

   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   .   .   2016-06-24   .            original   BMRB   .                                                                                      bmse001198    
     2   .   .   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse001198    
     3   .   .   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse001198    

   stop_

save_

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

save_citation_pubchem
   _Citation.Sf_category        citations
   _Citation.Sf_framecode       citation_pubchem
   _Citation.Entry_ID           bmse001198
   _Citation.ID                 1
   _Citation.Class              'reference citation'
   _Citation.DOI                10.1093/nar/gkl1031
   _Citation.PubMed_ID          17170002
   _Citation.Title            
;
Database resources of the National Center for Biotechnology Information
;
   _Citation.Status             published
   _Citation.Type               journal
   _Citation.Journal_abbrev     'Nucleic Acids Res.'
   _Citation.Journal_name_full  'Nucleic Acids Research'
   _Citation.Journal_volume     35
   _Citation.Journal_issue      'Database issue'
   _Citation.Journal_ISSN       0305-1048
   _Citation.Page_first         D1
   _Citation.Page_last          D2
   _Citation.Year               2007

   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    David        Wheeler      D.   L.   bmse001198   1    
     2    Tanya        Barrett      T.   .    bmse001198   1    
     3    Dennis       Benson       D.   A.   bmse001198   1    
     4    Stephen      Bryant       S.   H.   bmse001198   1    
     5    Kathi        Canese       K.   .    bmse001198   1    
     6    Vyacheslav   Chetvenin    V.   .    bmse001198   1    
     7    Deanna       Church       D.   M.   bmse001198   1    
     8    Michael      DiCuccio     M.   .    bmse001198   1    
     9    Ron          Edgar        R.   .    bmse001198   1    
     10   Scott        Federhen     S.   .    bmse001198   1    
     11   Lewis        Geer         L.   Y.   bmse001198   1    
     13   Yuri         Kapustin     Y.   .    bmse001198   1    
     14   Oleg         Khovayko     O.   .    bmse001198   1    
     15   David        Landsman     D.   .    bmse001198   1    
     16   David        Lipman       D.   J.   bmse001198   1    
     17   Thomas       Madden       T.   L.   bmse001198   1    
     18   Donna        Maglott      D.   R.   bmse001198   1    
     19   James        Ostell       J.   .    bmse001198   1    
     20   Vadim        Miller       V.   .    bmse001198   1    
     21   Kim          Pruitt       K.   D.   bmse001198   1    
     22   Gregory      Schuler      G.   D.   bmse001198   1    
     23   Edwin        Sequeira     E.   .    bmse001198   1    
     24   Steven       Sherry       S.   T.   bmse001198   1    
     25   Karl         Sirotkin     K.   .    bmse001198   1    
     26   Alexandre    Souvorov     A.   .    bmse001198   1    
     27   Grigory      Starchenko   G.   .    bmse001198   1    
     28   Roman        Tatusov      R.   L.   bmse001198   1    
     29   Tatiana      Tatusova     T.   A.   bmse001198   1    
     30   Lukas        Wagner       L.   .    bmse001198   1    
     31   Eugene       Yaschenko    E.   .    bmse001198   1    

   stop_

save_

save_citation_nmrbot
   _Citation.Sf_category        citations
   _Citation.Sf_framecode       citation_nmrbot
   _Citation.Entry_ID           bmse001198
   _Citation.ID                 2
   _Citation.Class              'reference citation'
   _Citation.DOI                10.1007/s11306-012-0490-9
   _Citation.PubMed_ID          PMC3651530
   _Citation.Title            
;
NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers
;
   _Citation.Status             published
   _Citation.Type               journal
   _Citation.Journal_abbrev     Metabolomics
   _Citation.Journal_name_full  Metabolomics
   _Citation.Journal_volume     9
   _Citation.Journal_issue      3
   _Citation.Journal_ISSN       1573-3882
   _Citation.Page_first         558
   _Citation.Page_last          563
   _Citation.Year               2013

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

     1   Lawrence   Clos       L.   J.   II   bmse001198   2    
     2   M          Jofre      M.   F.   .    bmse001198   2    
     3   James      Ellinger   J.   J.   .    bmse001198   2    
     4   William    Westler    W.   M.   .    bmse001198   2    
     5   John       Markley    J.   L.   .    bmse001198   2    

   stop_

save_

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

save_assembly_1
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly_1
   _Assembly.Entry_ID              bmse001198
   _Assembly.ID                    1
   _Assembly.Name                  Acenaphthene
   _Assembly.Number_of_components  1
   _Assembly.Paramagnetic          no
   _Assembly.Thiol_state           'not present'

   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   Acenaphthene   1   $entity_1   yes   native   no   no   bmse001198   1    

   stop_

   loop_
      _Atom.Assembly_atom_ID
      _Atom.Entity_assembly_ID
      _Atom.Entity_ID
      _Atom.Comp_index_ID
      _Atom.Seq_ID
      _Atom.Comp_ID
      _Atom.Atom_ID
      _Atom.Type_symbol
      _Atom.Entry_ID
      _Atom.Assembly_ID

     1    1   1   1   1   BMET001198   C12   C   bmse001198   1    
     2    1   1   1   1   BMET001198   C8    C   bmse001198   1    
     3    1   1   1   1   BMET001198   C7    C   bmse001198   1    
     4    1   1   1   1   BMET001198   C11   C   bmse001198   1    
     5    1   1   1   1   BMET001198   C10   C   bmse001198   1    
     6    1   1   1   1   BMET001198   C9    C   bmse001198   1    
     7    1   1   1   1   BMET001198   C6    C   bmse001198   1    
     8    1   1   1   1   BMET001198   C5    C   bmse001198   1    
     9    1   1   1   1   BMET001198   C4    C   bmse001198   1    
     10   1   1   1   1   BMET001198   C3    C   bmse001198   1    
     11   1   1   1   1   BMET001198   C1    C   bmse001198   1    
     12   1   1   1   1   BMET001198   C2    C   bmse001198   1    
     13   1   1   1   1   BMET001198   H21   H   bmse001198   1    
     14   1   1   1   1   BMET001198   H22   H   bmse001198   1    
     15   1   1   1   1   BMET001198   H19   H   bmse001198   1    
     16   1   1   1   1   BMET001198   H20   H   bmse001198   1    
     17   1   1   1   1   BMET001198   H18   H   bmse001198   1    
     18   1   1   1   1   BMET001198   H17   H   bmse001198   1    
     19   1   1   1   1   BMET001198   H16   H   bmse001198   1    
     20   1   1   1   1   BMET001198   H15   H   bmse001198   1    
     21   1   1   1   1   BMET001198   H13   H   bmse001198   1    
     22   1   1   1   1   BMET001198   H14   H   bmse001198   1    

   stop_

save_

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

save_entity_1
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     entity_1
   _Entity.Entry_ID                         bmse001198
   _Entity.ID                               1
   _Entity.Name                             Acenaphthene
   _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.Nonpolymer_comp_ID               BMET001198
   _Entity.Paramagnetic                     no
   _Entity.Thiol_state                      'not present'
   _Entity.Formula_weight                   154.2078

   loop_
      _Entity_comp_index.ID
      _Entity_comp_index.Auth_seq_ID
      _Entity_comp_index.Comp_ID
      _Entity_comp_index.Comp_label
      _Entity_comp_index.Entry_ID
      _Entity_comp_index.Entity_ID

     1   1   BMET001198   $chem_comp_1   bmse001198   1    

   stop_

   loop_
      _Entity_atom_list.ID
      _Entity_atom_list.Comp_index_ID
      _Entity_atom_list.Comp_ID
      _Entity_atom_list.Atom_ID
      _Entity_atom_list.Entry_ID
      _Entity_atom_list.Entity_ID

     1    1   BMET001198   C12   bmse001198   1    
     2    1   BMET001198   C8    bmse001198   1    
     3    1   BMET001198   C7    bmse001198   1    
     4    1   BMET001198   C11   bmse001198   1    
     5    1   BMET001198   C10   bmse001198   1    
     6    1   BMET001198   C9    bmse001198   1    
     7    1   BMET001198   C6    bmse001198   1    
     8    1   BMET001198   C5    bmse001198   1    
     9    1   BMET001198   C4    bmse001198   1    
     10   1   BMET001198   C3    bmse001198   1    
     11   1   BMET001198   C1    bmse001198   1    
     12   1   BMET001198   C2    bmse001198   1    
     13   1   BMET001198   H21   bmse001198   1    
     14   1   BMET001198   H22   bmse001198   1    
     15   1   BMET001198   H19   bmse001198   1    
     16   1   BMET001198   H20   bmse001198   1    
     17   1   BMET001198   H18   bmse001198   1    
     18   1   BMET001198   H17   bmse001198   1    
     19   1   BMET001198   H16   bmse001198   1    
     20   1   BMET001198   H15   bmse001198   1    
     21   1   BMET001198   H13   bmse001198   1    
     22   1   BMET001198   H14   bmse001198   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      bmse001198
   _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.Genus
      _Entity_natural_src.Species
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

     1   1   $entity_1   na   'multiple natural sources'   yes   na   na   na   na   na   bmse001198   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      bmse001198
   _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'   bmse001198   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                     bmse001198
   _Chem_comp.ID                           BMET001198
   _Chem_comp.Provenance                   BMRB
   _Chem_comp.Name                         Acenaphthene
   _Chem_comp.Type                         non-polymer
   _Chem_comp.BMRB_code                    BMET001198
   _Chem_comp.Initial_date                 2016-06-24
   _Chem_comp.Number_atoms_all             22
   _Chem_comp.Number_atoms_nh              12
   _Chem_comp.InChI_code                   InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2
   _Chem_comp.Formal_charge                0
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     yes
   _Chem_comp.Formula                      C12H10
   _Chem_comp.Formula_weight               154.2078
   _Chem_comp.Formula_mono_iso_wt_nat      154.07825032
   _Chem_comp.Formula_mono_iso_wt_13C      166.118508376
   _Chem_comp.Formula_mono_iso_wt_15N      154.07825032
   _Chem_comp.Formula_mono_iso_wt_13C_15N  166.118508376
   _Chem_comp.Image_file_name              bmse001198.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse001198.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

     Acenaphthene   name   bmse001198   BMET001198    

   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

     C1CC2=CC=CC3=C2C1=CC=C3                                          SMILES_CANONICAL   PUBCHEM_OPENEYE   na          bmse001198   BMET001198    
     C1CC2=CC=CC3=C2C1=CC=C3                                          SMILES_ISOMERIC    PUBCHEM_OPENEYE   na          bmse001198   BMET001198    
     CWRYPZZKDGJXCA-UHFFFAOYSA-N                                      INCHI_KEY          OpenBabel         2.3.2       bmse001198   BMET001198    
     CWRYPZZKDGJXCA-UHFFFAOYSA-N                                      INCHI_KEY          PUBCHEM_IUPAC     na          bmse001198   BMET001198    
     CWRYPZZKDGJXCA-UHFFFAOYSA-N                                      INCHI_KEY          RDKit             2016.03.1   bmse001198   BMET001198    
     InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2   INCHI              OpenBabel         2.3.2       bmse001198   BMET001198    
     InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2   INCHI              PUBCHEM_IUPAC     na          bmse001198   BMET001198    
     InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2   INCHI              RDKit             2016.03.1   bmse001198   BMET001198    
     c12c3cccc1cccc2CC3                                               SMILES             RDKit             2016.03.1   bmse001198   BMET001198    
     c1cc2c3c(cccc3c1)CC2                                             SMILES_CANONICAL   RDKit             2016.03.1   bmse001198   BMET001198    
     c1cc2c3c(cccc3c1)CC2                                             SMILES_ISOMERIC    RDKit             2016.03.1   bmse001198   BMET001198    
     c1cc2cccc3c2c(c1)CC3                                             SMILES             OpenBabel         2.3.2       bmse001198   BMET001198    
     c1cc2cccc3c2c(c1)CC3                                             SMILES_CANONICAL   OpenBabel         2.3.2       bmse001198   BMET001198    
     InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2   INCHI              ALATIS            1.0         bmse001198   BMET001198    

   stop_

   loop_
      _Chem_comp_identifier.Identifier
      _Chem_comp_identifier.Type
      _Chem_comp_identifier.Program
      _Chem_comp_identifier.Program_version
      _Chem_comp_identifier.Entry_ID
      _Chem_comp_identifier.Comp_ID

     1,2-dihydroacenaphthylene   PUBCHEM_IUPAC_CAS_NAME           na                   na   bmse001198   BMET001198    
     1,2-dihydroacenaphthylene   PUBCHEM_IUPAC_NAME               na                   na   bmse001198   BMET001198    
     1,2-dihydroacenaphthylene   PUBCHEM_IUPAC_OPENEYE_NAME       na                   na   bmse001198   BMET001198    
     1,2-dihydroacenaphthylene   PUBCHEM_IUPAC_SYSTEMATIC_NAME    na                   na   bmse001198   BMET001198    
     Acenaphthene                'SYSTEMATIC NAME'                cactus.nci.nih.gov   na   bmse001198   BMET001198    
     acenaphthene                PUBCHEM_IUPAC_TRADITIONAL_NAME   na                   na   bmse001198   BMET001198    

   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Stereo_config
      _Chem_comp_atom.Charge
      _Chem_comp_atom.Aromatic_flag
      _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

     C12   C   N   0   yes   3.8      0.0454    1    bmse001198   BMET001198    
     C8    C   N   0   no    4.3009   1.4697    2    bmse001198   BMET001198    
     C7    C   N   0   no    3.3073   1.4893    3    bmse001198   BMET001198    
     C11   C   N   0   yes   4.666    0.5454    4    bmse001198   BMET001198    
     C10   C   N   0   yes   2.9061   0.58      5    bmse001198   BMET001198    
     C9    C   N   0   yes   3.8      -0.9546   6    bmse001198   BMET001198    
     C6    C   N   0   yes   5.5321   0.0454    7    bmse001198   BMET001198    
     C5    C   N   0   yes   2.0      0.0662    8    bmse001198   BMET001198    
     C4    C   N   0   yes   4.666    -1.4546   9    bmse001198   BMET001198    
     C3    C   N   0   yes   2.9061   -1.4893   10   bmse001198   BMET001198    
     C1    C   N   0   yes   2.0      -0.9754   11   bmse001198   BMET001198    
     C2    C   N   0   yes   5.5321   -0.9546   12   bmse001198   BMET001198    
     H21   H   N   0   no    4.9025   1.6196    13   bmse001198   BMET001198    
     H22   H   N   0   no    4.2315   2.0858    14   bmse001198   BMET001198    
     H19   H   N   0   no    3.401    2.1022    15   bmse001198   BMET001198    
     H20   H   N   0   no    2.7121   1.6628    16   bmse001198   BMET001198    
     H18   H   N   0   no    6.069    0.3554    17   bmse001198   BMET001198    
     H17   H   N   0   no    1.4643   0.3783    18   bmse001198   BMET001198    
     H16   H   N   0   no    2.9132   -2.1092   19   bmse001198   BMET001198    
     H15   H   N   0   no    4.666    -2.0746   20   bmse001198   BMET001198    
     H13   H   N   0   no    6.069    -1.2646   21   bmse001198   BMET001198    
     H14   H   N   0   no    1.4643   -1.2875   22   bmse001198   BMET001198    

   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.Aromatic_flag
      _Chem_comp_bond.Stereo_config
      _Chem_comp_bond.Ordinal
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

     1    covalent   AROM   C12   C11   yes   N   1    bmse001198   BMET001198    
     2    covalent   AROM   C12   C10   yes   N   2    bmse001198   BMET001198    
     3    covalent   AROM   C12   C9    yes   N   3    bmse001198   BMET001198    
     4    covalent   SING   C8    C7    no    N   4    bmse001198   BMET001198    
     5    covalent   SING   C8    C11   no    N   5    bmse001198   BMET001198    
     6    covalent   SING   C8    H21   no    N   6    bmse001198   BMET001198    
     7    covalent   SING   C8    H22   no    N   7    bmse001198   BMET001198    
     8    covalent   SING   C7    C10   no    N   8    bmse001198   BMET001198    
     9    covalent   SING   C7    H19   no    N   9    bmse001198   BMET001198    
     10   covalent   SING   C7    H20   no    N   10   bmse001198   BMET001198    
     11   covalent   AROM   C11   C6    yes   N   11   bmse001198   BMET001198    
     12   covalent   AROM   C10   C5    yes   N   12   bmse001198   BMET001198    
     13   covalent   AROM   C9    C4    yes   N   13   bmse001198   BMET001198    
     14   covalent   AROM   C9    C3    yes   N   14   bmse001198   BMET001198    
     15   covalent   AROM   C6    C2    yes   N   15   bmse001198   BMET001198    
     16   covalent   SING   C6    H18   no    N   16   bmse001198   BMET001198    
     17   covalent   AROM   C5    C1    yes   N   17   bmse001198   BMET001198    
     18   covalent   SING   C5    H17   no    N   18   bmse001198   BMET001198    
     19   covalent   AROM   C4    C2    yes   N   19   bmse001198   BMET001198    
     20   covalent   SING   C4    H15   no    N   20   bmse001198   BMET001198    
     21   covalent   AROM   C3    C1    yes   N   21   bmse001198   BMET001198    
     22   covalent   SING   C3    H16   no    N   22   bmse001198   BMET001198    
     23   covalent   SING   C1    H14   no    N   23   bmse001198   BMET001198    
     24   covalent   SING   C2    H13   no    N   24   bmse001198   BMET001198    

   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_ID
      _Chem_comp_db_link.Comp_ID

     yes   PubChem   6734   cid   bmse001198   BMET001198    

   stop_

   loop_
      _Chem_comp_citation.Citation_ID
      _Chem_comp_citation.Citation_label
      _Chem_comp_citation.Entry_ID
      _Chem_comp_citation.Comp_ID

     1   $citation_pubchem   bmse001198   BMET001198    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse001198
   _Sample.ID            1
   _Sample.Type          solution

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Assembly_ID
      _Sample_component.Assembly_label
      _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   Acenaphthene   'natural abundance'   1   $assembly_1   1   $entity_1   solute      100     mM   Sigma-Aldrich   Acenaphthene   '215376 Aldrich'   bmse001198   1    
     2   Chloroform-d   .                     .   .             .   .           solvent     100.0   %    .               .              .                  bmse001198   1    
     3   TMS            .                     .   .             .   .           reference   0.05    %    .               .              .                  bmse001198   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      bmse001198
   _Sample_condition_list.ID            1

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

     pressure      1     .     atm   bmse001198   1    
     temperature   298   0.1   K     bmse001198   1    

   stop_

save_

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

save_software_topspin
   _Software.Sf_category   software
   _Software.Sf_framecode  software_topspin
   _Software.Entry_ID      bmse001198
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

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

     'Bruker Biospin'   http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html   bmse001198   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     collection        bmse001198   1    
     'data analysis'   bmse001198   1    
     'peak picking'    bmse001198   1    
     processing        bmse001198   1    

   stop_

save_

save_software_nmrbot
   _Software.Sf_category   software
   _Software.Sf_framecode  software_nmrbot
   _Software.Entry_ID      bmse001198
   _Software.ID            2
   _Software.Name          NMRbot
   _Software.Version       20140226

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

     NMRFAM   http://www.nmrfam.wisc.edu/software/nmrbot/   bmse001198   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     collection   bmse001198   2    

   stop_

   loop_
      _Software_citation.Citation_ID
      _Software_citation.Citation_label
      _Software_citation.Entry_ID
      _Software_citation.Software_ID

     2   $citation_nmrbot   bmse001198   2    

   stop_

save_

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

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

save_kerry
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    kerry
   _NMR_spectrometer.Entry_ID        bmse001198
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Details         'equipped with SampleJet automated sample changer'
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           'Avance III'
   _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      bmse001198
   _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   $kerry   bmse001198   1    
     2    '2D 1H-1H TOCSY'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001198   1    
     3    '1D 13C'                      yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001198   1    
     4    '1D DEPT90'                   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001198   1    
     5    '1D DEPT135'                  yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001198   1    
     6    '2D 1H-13C HSQC'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001198   1    
     7    '2D 1H-13C HSQC SW small'     yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001198   1    
     8    '2D 1H-13C HMBC'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001198   1    
     9    '2D 1H-1H COSY'               yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001198   1    
     10   '2D 1H-13C HSQC-TOCSY-ADIA'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001198   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    1D_1H                             text/directory   nmr/set01                                     'NMR experiment directory'   bmse001198   1    
     1    1D_1H.xml                         text/xml         nmr/set01/transitions/1D_1H                   'TopSpin peak list'          bmse001198   1    
     1    1D_1H_0.png                       image/png        nmr/set01/spectra/1D_1H                       'Spectral image'             bmse001198   1    
     2    2D_1H-1H_TOCSY                    text/directory   nmr/set01                                     'NMR experiment directory'   bmse001198   1    
     2    2D_1H-1H_TOCSY_0.png              image/png        nmr/set01/spectra/2D_1H-1H_TOCSY              'Spectral image'             bmse001198   1    
     3    1D_13C                            text/directory   nmr/set01                                     'NMR experiment directory'   bmse001198   1    
     3    1D_13C.xml                        text/xml         nmr/set01/transitions/1D_13C                  'TopSpin peak list'          bmse001198   1    
     3    1D_13C_0.png                      image/png        nmr/set01/spectra/1D_13C                      'Spectral image'             bmse001198   1    
     4    1D_DEPT90                         text/directory   nmr/set01                                     'NMR experiment directory'   bmse001198   1    
     4    1D_DEPT90.xml                     text/xml         nmr/set01/transitions/1D_DEPT90               'TopSpin peak list'          bmse001198   1    
     4    1D_DEPT90_0.png                   image/png        nmr/set01/spectra/1D_DEPT90                   'Spectral image'             bmse001198   1    
     5    1D_DEPT135                        text/directory   nmr/set01                                     'NMR experiment directory'   bmse001198   1    
     5    1D_DEPT135.xml                    text/xml         nmr/set01/transitions/1D_DEPT135              'TopSpin peak list'          bmse001198   1    
     5    1D_DEPT135_0.png                  image/png        nmr/set01/spectra/1D_DEPT135                  'Spectral image'             bmse001198   1    
     6    2D_1H-13C_HSQC                    text/directory   nmr/set01                                     'NMR experiment directory'   bmse001198   1    
     6    2D_1H-13C_HSQC.xml                text/xml         nmr/set01/transitions/2D_1H-13C_HSQC          'TopSpin peak list'          bmse001198   1    
     6    2D_1H-13C_HSQC_0.png              image/png        nmr/set01/spectra/2D_1H-13C_HSQC              'Spectral image'             bmse001198   1    
     7    2D_1H-13C_HSQC_SW_small           text/directory   nmr/set01                                     'NMR experiment directory'   bmse001198   1    
     8    2D_1H-13C_HMBC                    text/directory   nmr/set01                                     'NMR experiment directory'   bmse001198   1    
     8    2D_1H-13C_HMBC_0.png              image/png        nmr/set01/spectra/2D_1H-13C_HMBC              'Spectral image'             bmse001198   1    
     9    2D_1H-1H_COSY                     text/directory   nmr/set01                                     'NMR experiment directory'   bmse001198   1    
     9    2D_1H-1H_COSY_0.png               image/png        nmr/set01/spectra/2D_1H-1H_COSY               'Spectral image'             bmse001198   1    
     10   2D_1H-13C_HSQC-TOCSY-ADIA         text/directory   nmr/set01                                     'NMR experiment directory'   bmse001198   1    
     10   2D_1H-13C_HSQC-TOCSY-ADIA_0.png   image/png        nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA   'Spectral image'             bmse001198   1    

   stop_

save_

####################
#  NMR parameters  #
####################

    ##############################
    #  Assigned chemical shifts  #
    ##############################

	################################
	#  Chemical shift referencing  #
	################################

save_chem_shift_ref_set01
   _Chem_shift_reference.Sf_category   chem_shift_reference
   _Chem_shift_reference.Sf_framecode  chem_shift_ref_set01
   _Chem_shift_reference.Entry_ID      bmse001198
   _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 carbons'   ppm   0.0   internal   direct   1.0   bmse001198   1    
     H   1    TMS   'methyl protons'   ppm   0.0   internal   direct   1.0   bmse001198   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_chem_shift_set01
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 chem_shift_set01
   _Assigned_chem_shift_list.Entry_ID                     bmse001198
   _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_ref_set01

   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   bmse001198   1    
     2    '2D 1H-1H TOCSY'              1   $sample_1   bmse001198   1    
     3    '1D 13C'                      1   $sample_1   bmse001198   1    
     4    '1D DEPT90'                   1   $sample_1   bmse001198   1    
     5    '1D DEPT135'                  1   $sample_1   bmse001198   1    
     6    '2D 1H-13C HSQC'              1   $sample_1   bmse001198   1    
     8    '2D 1H-13C HMBC'              1   $sample_1   bmse001198   1    
     9    '2D 1H-1H COSY'               1   $sample_1   bmse001198   1    
     10   '2D 1H-13C HSQC-TOCSY-ADIA'   1   $sample_1   bmse001198   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_topspin   bmse001198   1    

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Assembly_atom_ID
      _Atom_chem_shift.Entity_assembly_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.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1    1    1   1   1   BMET001198   C12   C   13   139.2454   1   bmse001198   1    
     2    2    1   1   1   BMET001198   C8    C   13   30.322     1   bmse001198   1    
     3    3    1   1   1   BMET001198   C7    C   13   30.322     1   bmse001198   1    
     4    4    1   1   1   BMET001198   C11   C   13   145.991    1   bmse001198   1    
     5    5    1   1   1   BMET001198   C10   C   13   145.991    1   bmse001198   1    
     6    6    1   1   1   BMET001198   C9    C   13   131.5592   1   bmse001198   1    
     7    7    1   1   1   BMET001198   C6    C   13   119.1453   1   bmse001198   1    
     8    8    1   1   1   BMET001198   C5    C   13   119.1453   1   bmse001198   1    
     9    9    1   1   1   BMET001198   C4    C   13   122.188    1   bmse001198   1    
     10   10   1   1   1   BMET001198   C3    C   13   122.188    1   bmse001198   1    
     11   11   1   1   1   BMET001198   C1    C   13   127.7651   1   bmse001198   1    
     12   12   1   1   1   BMET001198   C2    C   13   127.7651   1   bmse001198   1    
     13   13   1   1   1   BMET001198   H21   H   1    3.3858     1   bmse001198   1    
     14   14   1   1   1   BMET001198   H22   H   1    3.3858     1   bmse001198   1    
     15   15   1   1   1   BMET001198   H19   H   1    3.3858     1   bmse001198   1    
     16   16   1   1   1   BMET001198   H20   H   1    3.3858     1   bmse001198   1    
     17   17   1   1   1   BMET001198   H18   H   1    7.2733     1   bmse001198   1    
     18   18   1   1   1   BMET001198   H17   H   1    7.2733     1   bmse001198   1    
     19   19   1   1   1   BMET001198   H16   H   1    7.5791     1   bmse001198   1    
     20   20   1   1   1   BMET001198   H15   H   1    7.5791     1   bmse001198   1    
     21   21   1   1   1   BMET001198   H13   H   1    7.4282     1   bmse001198   1    
     22   22   1   1   1   BMET001198   H14   H   1    7.4282     1   bmse001198   1    

   stop_

save_

    #########################
    #  Spectral peak lists  #
    #########################

save_spectral_peaks_1D_1H_set01
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_1D_1H_set01
   _Spectral_peak_list.Entry_ID                       bmse001198
   _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
   _Spectral_peak_list.Details                        'F1: 1H'

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

     1   H   1   'Full H'   16.03   ppm   bmse001198   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_topspin   bmse001198   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse001198   1    
     2    bmse001198   1    
     3    bmse001198   1    
     4    bmse001198   1    
     5    bmse001198   1    
     6    bmse001198   1    
     7    bmse001198   1    
     8    bmse001198   1    
     9    bmse001198   1    
     10   bmse001198   1    
     11   bmse001198   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    2.36    'relative height'   bmse001198   1    
     2    2.92    'relative height'   bmse001198   1    
     3    2.28    'relative height'   bmse001198   1    
     4    2.84    'relative height'   bmse001198   1    
     5    2.03    'relative height'   bmse001198   1    
     6    2.18    'relative height'   bmse001198   1    
     7    2.25    'relative height'   bmse001198   1    
     8    2.26    'relative height'   bmse001198   1    
     9    1.94    'relative height'   bmse001198   1    
     10   1.90    'relative height'   bmse001198   1    
     11   15.00   'relative height'   bmse001198   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   7.5881   bmse001198   1    
     2    1   7.5721   bmse001198   1    
     3    1   7.4438   bmse001198   1    
     4    1   7.4301   bmse001198   1    
     5    1   7.4276   bmse001198   1    
     6    1   7.4137   bmse001198   1    
     7    1   7.2765   bmse001198   1    
     8    1   7.2755   bmse001198   1    
     9    1   7.2629   bmse001198   1    
     10   1   7.2619   bmse001198   1    
     11   1   3.3915   bmse001198   1    

   stop_

save_

save_spectral_peaks_1D_13C_set01
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_1D_13C_set01
   _Spectral_peak_list.Entry_ID                       bmse001198
   _Spectral_peak_list.ID                             3
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  3
   _Spectral_peak_list.Experiment_name                '1D 13C'
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'F1: 13C'

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

     1   C   13   'Full C'   248.61   ppm   bmse001198   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_topspin   bmse001198   3    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse001198   3    
     2   bmse001198   3    
     3   bmse001198   3    
     4   bmse001198   3    
     5   bmse001198   3    
     6   bmse001198   3    
     7   bmse001198   3    

   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   5.42    'relative height'   bmse001198   3    
     2   2.15    'relative height'   bmse001198   3    
     3   2.74    'relative height'   bmse001198   3    
     4   13.52   'relative height'   bmse001198   3    
     5   15.00   'relative height'   bmse001198   3    
     6   14.11   'relative height'   bmse001198   3    
     7   12.33   'relative height'   bmse001198   3    

   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   145.9910   bmse001198   3    
     2   1   139.2454   bmse001198   3    
     3   1   131.5592   bmse001198   3    
     4   1   127.7651   bmse001198   3    
     5   1   122.1880   bmse001198   3    
     6   1   119.1453   bmse001198   3    
     7   1   30.3220    bmse001198   3    

   stop_

save_

save_spectral_peaks_1D_DEPT90_set01
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_1D_DEPT90_set01
   _Spectral_peak_list.Entry_ID                       bmse001198
   _Spectral_peak_list.ID                             4
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  4
   _Spectral_peak_list.Experiment_name                '1D DEPT90'
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'F1: 13C'

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

     1   C   13   'Full C'   236.77   ppm   bmse001198   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_topspin   bmse001198   4    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse001198   4    
     2   bmse001198   4    
     3   bmse001198   4    

   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   15.00   'relative height'   bmse001198   4    
     2   10.56   'relative height'   bmse001198   4    
     3   14.55   'relative height'   bmse001198   4    

   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   127.8401   bmse001198   4    
     2   1   122.2612   bmse001198   4    
     3   1   119.2187   bmse001198   4    

   stop_

save_

save_spectral_peaks_1D_DEPT135_set01
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_1D_DEPT135_set01
   _Spectral_peak_list.Entry_ID                       bmse001198
   _Spectral_peak_list.ID                             5
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  5
   _Spectral_peak_list.Experiment_name                '1D DEPT135'
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'F1: 13C'

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

     1   C   13   'Full C'   236.77   ppm   bmse001198   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_topspin   bmse001198   5    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse001198   5    
     2   bmse001198   5    
     3   bmse001198   5    
     4   bmse001198   5    

   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   12.92    'relative height'   bmse001198   5    
     2   12.59    'relative height'   bmse001198   5    
     3   15.00    'relative height'   bmse001198   5    
     4   -10.25   'relative height'   bmse001198   5    

   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   127.8400   bmse001198   5    
     2   1   122.2609   bmse001198   5    
     3   1   119.2186   bmse001198   5    
     4   1   30.3969    bmse001198   5    

   stop_

save_

save_spectral_peaks_2D_1H_13C_HSQC_set01
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_2D_1H_13C_HSQC_set01
   _Spectral_peak_list.Entry_ID                       bmse001198
   _Spectral_peak_list.ID                             6
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  6
   _Spectral_peak_list.Experiment_name                '2D 1H-13C HSQC'
   _Spectral_peak_list.Number_of_spectral_dimensions  2
   _Spectral_peak_list.Details                        'F1: 13C, F2: 1H'

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

     1   C   13   'Full C'   165.64   ppm   bmse001198   6    
     2   H   1    'Full H'   12.99    ppm   bmse001198   6    

   stop_

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

     1   $software_topspin   bmse001198   6    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse001198   6    
     2   bmse001198   6    
     3   bmse001198   6    
     4   bmse001198   6    

   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   180264.58   'absolute height'   bmse001198   6    
     2   224862.82   'absolute height'   bmse001198   6    
     3   248911.08   'absolute height'   bmse001198   6    
     4   793284.48   'absolute height'   bmse001198   6    

   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   127.6251   bmse001198   6    
     1   2   7.4282     bmse001198   6    
     2   1   122.0211   bmse001198   6    
     2   2   7.5791     bmse001198   6    
     3   1   119.0642   bmse001198   6    
     3   2   7.2733     bmse001198   6    
     4   1   30.2526    bmse001198   6    
     4   2   3.3858     bmse001198   6    

   stop_

save_
